Each year our group discusses in depth about 40 publications. Each week a group member presents a publication of his/her choice. Below are all the publications so far:
2023
| No | Speaker | Publication |
| 939 | PLA | Jimenez-Gravalos, Suarez, QCT pic of Intermol Electrostat and Penetration energy, JCTC, 7, 4981 (2021) |
| 940 | Yulian | |
| 941 | Mark | |
| 942 | Fabio | |
| 943 | Matt | |
| 944 | Tomas | |
| 945 | Bienfait | |
| 946 | Graeme | |
| 947 | Mo | |
| 948 | Lisan | |
| 949 | Prasanta | |
| 950 | Mar |
2022
| No | Speaker | Publication |
| 909 | PLA | Wo, Finkler, Goedecker, Behler, General-Purpose ML potentials capturing nonlocal charge transfer, Acc Chem Res, 54 , 808 (2021) |
| 910 | Ben | Liu, Piquemal and Ren, Geom-dependent charge flux polarizable AMOEBA+ potential, J.Phys.Chem.Lett, 11, 419 (2020) |
| 911 | Matt | Sivaraman, Jackson, Coarse Grained DFT Deep Kernel, JCTC, 18, 1129 (2022) |
| 912 | Yulian | Han, Isbor, Shi, Partial charges for luquid water, JCTC, 17, 889 (2021) |
| 913 | Mark | Csanyi, Goedecker, Arias, Tensor-prod expansión of 2PDM Phys Rev A,65, 032510 (2002) |
| 914 | Fabio | Lopez, Diaz, Francisco, Martin Pendas,Suarez, QM/MM Energy Decompostion using IQA JCIM, 62, 1510 (2022) |
| 915 | Luke | Crespo, Wagner, Francisco,Martin Pendas, Grin, Kohout, IQA method for crystalline solids, J.Phys.Chem.A, 125, 9011 (2021) |
| 916 | Jingyu | Spicher, Caldeweyher, Hansen, Grimme, Benchmarking London dispersion corrected DFT theory for noncovalent ion–p interactions, PCCP, 23, 11635 (2021) |
| 917 | Mar | Menendez, Martin Pendas, Braida, Savin, A view of covalent and ionic bonding from max prob domain, Comp.Theor.Chem., 1053, 142 (2015) |
| 918 | Tomasz | Mazurek, Szeleszczuk, Pisklak, Can we predict the pressure induced phase transition of urea? Molecules, 25, 1584 (2020) |
| 919 | Ella | Krynski, Rossi, Efficient GPR for prediction of moleciular crystals harmonic free energies, Comput. Materials, 7, 169 (2021) |
| 920 | PLA | Ngyuen, Szekely,Imbalzano,Behler, Csanyi, Ceriotti, Goetz, Pisani, Comparison of permut invariant polyn, NNs, GPR in wáter interactions via MB, JCP,148, 241725 (2018) |
| 921 | Yulian | Wilson and Hu, Deep Kernel Learning, bizarre source some kind of arXiv, 6 Nov 2015 |
| 922 | Mark | Powerpoint of our own work: Disperion Info Session |
| 923 | Fabio | Kirkpatrick, 15 names, Cohen, Pushing the frontiers of density functionals by solving the fractional electron problem, Science 374,1385 (2021) |
| 924 | Jingyu | Miriyala, Rezac, non-covalentv interactions in SCC-DFTB, JCC, 38, 688 (2017) |
| 925 | Mar | Jara-Cortes, Matta, Hernandez-Trujillo, extension IQA excited states.JCC, 43,1068 (2022) |
| 926 | Tomas | ML Fragement-based energies for CSP, McDonagh, Skylaris, Day, JCTC, 15, 2743 (2019) |
| 927 | Matt (Luke) | Beran et al., How many ROY polymorphs undiscovered? Chem.Sci, 13, 1288 (2022) |
| 928 | PLA | Chemiela, Tkat,…, Mueller, ML E-conserving molec FFs, Sci Adv, 3:e1603015 (2017) |
| 929 | Yulian | Gallegos,.., MartinPendas, NNAIMQ: NN for QTAIM charges, JCP, 156, 014112 (2022) |
| 930 | Luke | Beran,..,Cruz-Cabeza, Intra- inermol. errors modell polymorphs, JCP, 156, 104112 (2022) |
| 931 | Fabio | Barrales-Martinez,…, Toro-Labbe, Pendas, IQA Reaction Force: Tool analyse driving /retarding forces, ChemPhysChem, 22, 1976 (2021) |
| 932 | Mark | Raghavachari, …, Pople, 5th order perturbation comparison of electroncorrelation theories, CPL, 157 , 479 (1989) |
| 933 | Mar | Kirk, Jenkins, Next generation QTAIM, WIREs Comput Mol Sci, e1611 (2022)(no volume) |
| 934 | Tomas | Shang, .., Liu, Crystal phsae transition in urea: what governs reaction kinetics? PCCP, 19, 32125 (2017) |
| 935 | Bienfait | Liu, …, Liu, Novel randomised PSO, Int.J.ML and Cybernetics, 12, 529 (2021) |
| 936 | Graeme | Hu,…,Ryde, Do QM energies for small modesl of protein-active sites converge? J.Phys.Chem. A, 113, 11793 (2009) |
| 937 | Lisan | Unke, Meuwly, Toolkit reproduce kernel-based representations of data, JCIM, 57, 1923 (2017) |
| 938 | Mo | Ouyang,…, Bettens, Trouble with Many-Body Expansion, JCTC, 10, 3699 (2014) |
2021
| No | Date | Presenter | Publication |
| 875 | 10/2 | PLA | Guevara-Vela, J. M.; Romero-Montalvo, E.; Gomez, V. A. M.; Chavez-Calvillo, R.; Garcia-Revilla, M.; Francisco, E.; Martin Pendas, A.; Rocha-Rinza, T., Hydrogen bond cooperativity and anticooperativity within the water hexamer. Phys.Chem.Chem.Phys. 2016, 18 , 19557 |
| 876 | 17/2 | Ben | Gonzalez, Costales and Martin Pendas, ChemPhysChem, accepted DOI 10.1002/cphc.202000975 |
| 877 | 24/2 | Matt | Huang and von Lilienfeld, Nature Chem., 12, 945 (2020) |
| 878 | 3/3 | Yulian | Exploring Bayesian Optimisation https://distill.pub/2020/bayesian-optimization |
| 879 | 10/3 | Mark | Casals-Sainz, …, Rocha-Rinza, Martin Pendas, J.Comp.Chem., 41, 1234 (2020) |
| 880 | 17/3 | Fabio | Prasad et al. Image and Vision Computing, 30, 843 (2012) |
| 881 | 24/3 | Luke | Francia, Price, Nyman, Price and Salvalaglio, Cryst.Growth Des., 20, 6847 (2020) |
| 882 | 14/4 | Jingyu | Chapter 9 in book of Cramer |
| 883 | 21/4 | Ozzy (Uzair) | Schmidt, J.Phys.Chem.A, 117, 2053 (2013) |
| 884 | 29/4 | Milan | Zhang, Otani, Maginn, JCTC, 11, 3537 (2015) |
| 885 | 5/5 | Mar | Domingo, Rios-Gutierrez, Silvi and Perez, Eur.J Org Chem 1107 (2018) |
| 886 | 12/5 | Ael | Larranaga, de Cozar, ChemPhysChem, 21, 1805 (2020) |
| 887 | 19/5 | PLA | Froehlking,…, Bussi, J.Chem.Phys., 152, 230902 (2020) |
| 888 | 26/5 | Ben | Jimenez-Bravalos and Suarez, ChemRxiv a QCT picture of Intermol Elec Inter and Charge Penetration |
| 889 | 2/6 | Matt | Lin, Zhang, Zhang and Jiang, JCTC, 17, 2691 (2021) |
| 890 | 9/6 | Yulian | Kamath, .. Krems, Tucker, Carrington, Manzhos, JCP, 148, 241702 (2018) |
| 891 | 16/6 | Mark | Patkowski,…, Szalewicz, Mol. Phys., 103, 2031 (2005) |
| 892 | 23/6 | Fabio | Aliev, Motherwell, Chem.Eur.J., 25, 10516 (2019) |
| 893 | 30/6 | Luke | Sacchi,.., Cruz-Cabeza, CrystEngComm, 23, 3636 (2021) |
| 894 | 7/7 | Jingyu | Koskinen and Makinen, Comput.Mat.Sc., 47, 237 (2009) |
| 895 | 14/7 | Mar | Munarriz, .., Contreras-Garcia, Martin Pendas, 26 513 (2021) |
| 896 | 21/7 | Pallas | Muchowska, …, Cockroft, Angew. Chem. Int.Ed, 59, 14602 (2020) |
| 897 | 22/9 | PLA | Sauceda, Chmiela, Poltavsky, Mueller and Tkatchenko, JCP, 150, 114102 (2019) |
| 898 | 29/9 | Ben | Wang and O’Mara, “Effect of FF on MD simul of Multidrug..”, JCTC (2021),https://doi.org/10.1021/acs.jctc.1c00414 |
| 899 | 6/10 | Matt | Zaverkin, Holzmueller, Steinwart, Kaestner, JCTC (2021) https://doi.org/10.1021/acs.jctc.1c00527 |
| 900 | 13/10 | Yulian | Vandermause et al. , Nature Computational Materials, 6, 20 (2020). |
| 901 | 20/10 | Mark | Sahu and Gadre, AccChem Res, 47, 2739 (2014) |
| 902 | 27/10 | Luke | Piaggi and Parrinello, PNAS, 115, 10251 (2018) |
| 903 | 10/11 | Fabio | Herbert, J.Phys.Chem.A, 125 , 7125 (2021) |
| 904 | 17/11 | Jingyu | Veit, Wilkins, Yang, DiStasio Jr, Ceriotti, J.Chem.Phys., 153, 024113 (2020) |
| 905 | 24/11 | Mar | Nanayakkara, Kraka, PCCP, 21, 15007 (2019) |
| 906 | 1/12 | Tomasz | Zhou, Martinez-Baez, Schenter and Aurora Clark, J.Chem.Phys., 150, 134102 (2019) |
| 907 | 8/12 | Ella | Bauer, Schneider and Goeller, Mol.Inf, 38, 1800115, (2019) |
| 908 | 15/12 | Ael Cador | Kaysyubam Gerasimova, Spicher, Bohle and Grimme, J Comp Chem (2021) accepted 17 Nov |
2020
| No | Date | Presenter | Publication |
| 859 | 29/1 | Ben | Praprotnik and Janezic, J.Chem.Phys., 122, 174103 (2005) |
| 860 | 5/2 | Mark | Wang… Frenkel, PCCP, DOI: 10.1039/c9cp05445f (2019) |
| 861 | 12/2 | Ael Cador | (Critical) Power Presentation on Hirshfeld partitioning |
| 862 | 19/2 | Leo | Kolandaivel and Nirmala, J.Mol.Struct., 694, 33 (2004) |
| 863 | 26/2 | Anton | Thompson et al. JCP, 131,154107 (2009); Louwerse&Baerends, CPL, 421, 138 (2006) |
| 864 | 4/3 | Yulian | Bogojeski, Vogt-Maranto, Tuckerman, Mueller, Burke, doi.org/10.26434/chemrxiv.8079917.v1 |
| 865 | 11/3 | PLA | Qu,…, Bowman, JCTC, 14, 3381 (2018) Covidian Suspension |
| 866 | 21/10 | PLA | Sugisawa, Ida and Krems, J.Chem.Phys., 153, 114101 (2020) |
| 867 | 28/10 | Ben | Dauber‑Osguthorpe and Hagler , J.Comp.Aided-Molec. Design 33, 133 (2019) |
| 868 | 4/11 | Matt | Self-Adaptive Particle Swarm Optimization: A Review and Analysis of Convergence, Harrison, Engelbrecht, Ombuki-Berman, Swarm Intelligence ?? |
| 869 | 11/11 | Yulian | Exact Gaussian Processes on a Million Data Points, Wang, Pleiss, Gardner,… Wilson, 33rd Conference on Neural Information Processing Systems (NeurIPS 2019), Vancouver, Canada. |
| 870 | 18/11 | Fabio | Energy-Entropy Molecular-Dynamics-Based Method to Calculate LogP of Lead Compounds, his own work paper with Henchman. |
| 871 | 25/11 | Luke (Matt Brown) | Nemkevich, Buergi, Spackman and Corry, Phys. Chem. Chem. Phys., 2010, 12, 14916. |
| 872 | 2/12 | Jingyu | Chapter 5, “Basis Sets”, Introduction to Comp. Chem., Jensen |
| 873 | 9/12 | Ozzy (Uzair) | Cerutti and Case, Wiley Interdiscip Rev Comput Mol Sci. 2019; 9(4): . doi:10.1002/wcms.1402. |
| 874 | 16/12 | Milan | Devereux,…, Meuwly, JCTC, 16, 7267 (2020) |
2019
| No | Date | Presenter | Publication |
| 828 | 9/1 | Matt | Tripathy, Bilionis * and Gonzalez, J.Comp.Phys., 321, 191 (2016) |
| 829 | 15/1 | Ben | Naserifar and Goddard, J.Chem.Phys, 149, 174502 (2018) |
| 830 | 23/1 | Alex | Claeyssens… Manby, Harvey and Mulholland, Org Biomol Chem., 9, 1578 (2011) |
| 831 | 31/1 | Arnaldo | Suarez *, Diaz, Francisco and Pendas, ChemPhysChem, 19, 973 (2018) |
| 832 | 13/2 | PLA | Fletcher and Popelier, Theo Chem Acc., 134:135 (2015) |
| 833 | 21/2 | Glenn | Chen and Wang, Neurocomputing, 275, 1702 (2018) |
| 834 | 28/2 | Alex | Dracinskly, Moeller, Exner, JCTC, 9, 3806 (2019) |
| 835 | 7/3 | Matt | Stephenson, Kermode and Lockerby, Microfluidics and Nanofl., 22:139 (2018) |
| 836 | 13/3 | Beth | Verma, Tao, Marcial and Kraka, J.Mol.Model, 25: 48 (2019) |
| 837 | 20/3 | Ben | Personal powerpoint presentation on Thermostats |
| 838 | 27/3 | Alex | Patrascu, …, Moitessier* , JACS, 139, 13620 (2017) |
| 839 | 3/4 | Arnaldo | Zhao, Zhou, Wang* and Jena*, J.Phys.Chem.Letts, 7, 2689 (2016) |
| 840 | 10/4 | Leonardo | Duarte and Bruns, J.Phys.Chem.A , 122, 9833 (2018) |
| 841 | 10/5 | PLA | PES-Learn:…., Abott… Schaefer III, JCTC, manuscript to be reviewed. |
| 842 | 15/5 | Mark | PySCF personal power presentation. |
| 843 | 22/5 | Matt | Chapter 1: Expressing Structure with Kernels (thesis of QQ). |
| 844 | 5/6 | Glenn Hawe | Erickson*, Ankenman and Sanchez, Eur. J. Oper. Research, 266, 179 (2018) |
| 845 | 6/6 | Beth | Personal Powerpoint presentation on AIBL (pKa prediction) |
| 846 | 24/6 | Alex | Yildirim, …, Turner, JCTC, 6, 1520 (2010) |
| 847 | 26/6 | Arnaldo | Chmiela, Tkatchenko, …, Mueller, Sci. Adv., 3, e1603015 (2017) |
| 848 | 3/7 | Leo | Willow*, …, Xantheas,…. Hirata, J. Phys. Chem. Letts., 7, 680 (2016) |
| 849 | 19/8 | Arturo | Jimenez-Gravalos, … Martin-Pendas,… ChemPhysChem, 19, 3425 (2018) |
| 850 | 16/10 | PLA | Somavarapu and Kepp, ChemPhysChem, 16, 3278 (2015) |
| 851 | 23/10 | Matt | Barker, Bulin, Hamaekers, Mathias, … 6 Dec 2016 arXiv [stat.ML] |
| 852 | 30/10 | Ben | Artrith, Urban, Comput. Materials Science, 114, 135 (2016) |
| 853 | 6/11 | Mark | (a) Lowdin, Phys.Rev., 97, 1474 (1955); (b) Pounder, Theor.Chim.Acta, 39,247 (1975) |
| 854 | 13/11 | Leo | Smith, Sadowsky, Cramer, Phillips, J.Phys.Chem., 115, 1955 (2011) |
| 855 | 20/11 | Anton | Babin, Medders and Paesani, JCTC, 10, 1599 (2014) |
| 856 | 27/11 | Yulian | Welborn, Cheng, Miller III, JCTC, 14, 4772 (2018) |
| 857 | 4/12 | PLA | (a) Houk and Lui, Acc. Chem. Res., 50, 539 (2017) (b) Klamt, WIREs Comput Mol Sci, 8, e1338 (2018) |
| 858 | 11/12 | Matt | Schütt, Gastegger, Tkatchenko, Mueller, Maurer, Nature Commun., 10, 5024 (2019) |
2018
| No | Date | Presenter | Publication |
| 793 | 17/1 | PLA | Medvedev … Perdew… Lyssenko, Scienc, 355, 49-52 (2017) |
| 794 | 24/1 | Mark | Loboda and Millot, J.Chem.Phys, 147, 161718 (2017) |
| 795 | 31/1 | Beth | Yu, Watson and Bochevarov, J.Chem.Inf.Model, preprint (2018) |
| 796 | 7/2 | Joe | MoleculeNet, Wu + 7 authors + …, Pande, Chem.Sc., 9, 513 (2018) |
| 797 | 14/2 | Cesar | Ferro-Costas, Marin Pendas, .., Mosquera, PCCP, 16, 9249 (2014) |
| 798 | 21/2 | Carlos | Chmiela,…Mueller, Sci.Adv., 3:e1603015 (2017) |
| 799 | 28/2 | Alex | Dracinskly, Moeller, Exner, JCTC, 9, 3806 (2013) |
| 800 | 7/3 | PLA | Braams and Bowman, Int.Rev.Phys.Chem., 28, 577 (2009) |
| 801 | 14/3 | Mark | Backstroem, Burton, Turega, Watt, J.Phys Org.Chem., 21, 603 (2008) |
| 802 | ?? | Ibon | Personal presentation on halogen bonding |
| 803 | 18/4 | Carlos | Booth, Thom and Alavi, J Chem.Phys., 131, 054106 (2009) |
| 804 | 2/5 | Alex | Grimme and Schreiner, Angew. Chem.Int.Ed., 57, 4170 (2018) |
| 805 | ? | ? | Jeanmairet, …, Borgis, J.Phys.Chem.Letts, 4, 619 (2013) |
| 806 | 24/5 | Arnaldo | Kim, Kim, Lee, Lebegue, and of course Kim J. Phys Chem Lett, 7, 3728 (2016) |
| 807 | 30/5 | Cesar | Menendez-Crespo, Francisco, Martin Pendas, “in situ” Eur. J. preprint (2018) |
| 808 | 13/6 | PLA | Tognetti and Joubert, ChemPhysChem, 18, 2675 (2017) |
| 809 | ? | Mark | Own presentation on semi-analytical integration on Vc(A,A’) |
| 810 | 4/7 | Alex | Thomas, …, Kirchner, PCCP, 15, 6608 (2013) |
| 811 | 25/7 | Carlos | Karlsson, Friedman, Sc. Reports, 7: 6489 (2017) |
| 812 | 1/8 | Beth | Li, …, Guan, Sc. Reports, 8:3991 (2018) |
| 813 | Aug | Cesar | Vallejo Narvaez, …., Rocha-Rinza, Chem.Sci., 9, 4402 (2018) |
| 814 | 22/8 | Ibon | Unke and Meuwly, J.Chem Phys, 148, 241708 (2018) |
| 815 | 29/8 | Arnaldo | Liu, …, Qi, Chem.Sc., 9, 2065 (2018) |
| 816 | 21/9 | PLA | Demerdash, Wang, Head-Gordon, WIREs Comput Mol Sci, 8:e1355 (2018) |
| 817 | 25/9 | Mark | Scheiner,…, Schaefer III, J.Chem.Phys., 87, 5361 (1987) |
| 818 | 3/10 | Beth | Zhang, Baker, Pulay, J.Phys.Chem. A, 114, 425 (2010) |
| 819 | 15/10 | Cesar | Presentation on his PhD thesis work |
| 820 | 17/10 | Matt | Fu, …, Gao, Sensors, 18, 2645 (2018) |
| 821 | 24/10 | Ben | Shi, .., Khliullin, J.Phys.Chem. A, 122, 7482 (2018) |
| 822 | 7/11 | Alex | Presentation on his placement at Venture Capitalist |
| 823 | 15/11 | Arnaldo | Bader, J.Phys.Chem.A, 113, 10391 (2009) |
| 824 | 21/11 | PLA | Martin Pendas, Caslas-Sainz, Fancisco, Chem.Eur.J., 24, 1 (2018) |
| 825 | 28/11 | Cesar | Garcia-Revilla, Cortes-Guzman, Rocha-Rinza, Hernandez-Trujillo, IJQC, e25789 (2018) |
| 826 | 4/12 | Mark | Jankiewicz, …, Witek, JCTC, 14, 5079 (2018) |
| 827 | 14/12 | Beth | Goodarzi,…, Duchwicz, Chem. Intell. Lab. Systems, 101, 102 (2010) |
2017
| No | Date | Presenter | Publication |
| 753 | 25/1 | PLA | Newberry and Raines, Nature Chem. Biol., 12, 1084 (2016) |
| 754 | 1/2 | Mark | Knowles, …, Handy, Pople, Chem.Phys.Lett. 186, 130 (1991) |
| 755 | 8/2 | Peter | Huang et al., Nature Methods, 14, 1, 71-73 (2017) |
| 756 | 15/2 | Beth | J. Jensen, C. Swain, L. Olsen, J. Phys. Chem. A., 121, 699-707 (2017) |
| 757 | 22/2 | Joe | V. Roshan Joseph, Y. Hung., A. Sudjianto, J. Mech. Des. 2008; 130(3):031102 |
| 758 | 2/3 | Cesar | I. Viciano, R. Castillo, S. Martí. J.Comput. Chem. 2015, 36, 1736–1747. |
| 759 | 8/3 | Alex | DeYonker, Webster, J. Am. Chem. Soc., 2013, 135 (37), pp 13764–13774 |
| 760 | 15/3 | Arnaldo | Tsuzuki, Uchimaru, …, Tanabe, Chem.Phys.Lett., 319, 547 (2000) |
| 761 | 21/4 | PLA | Partay, Bartok, Csanyi, J.Phys.Chem. B., 114 , 10502 (2010) |
| 762 | 26/4 | Joe | Martiniani, Steveneson, Wales, Frenkel., Phys.Rev. X, 4, 031034, (2014) |
| 763 | 2/5 | Beth | A. D. Bocherarov et al., J. Chem. Theory Comput., 2016, 12, 6001-6019 |
| 764 | 10/5 | Mark | Moran, … and Schaefer III, JACS, 128, 9342 (2006) |
| 765 | 17/5 | Cesar | Viciano I., Berski S., Martí S., Andrés J., J Comput Chem. 2013, 34, 780-9. |
| 766 | 24/5 | Alex | Siegbahn PEM, Himo F, J Biol Inorg Chem, 14, 643, 2009 |
| 767 | 2/6 | Arnaldo | Firme, Antunes, Esteves, CPL, 468, 4, 129-133 (2009). |
| 768 | 7/6 | PLA | Botu, Batra, Chapman, Ramprasad, J.Phys.Chem C, 121, 511 (2017). |
| 769 | 14/6 | Mark | Guidez and Gordon, J.Phys.Chem., 121, 3736 (2017). |
| 770 | 23/6 | Alex | Series of Papers, starting with:Allen et al. 2003 Science, 299, 2067 (2003) |
| 771 | 28/6 | Joe | Solution of the Hartree–Fock equations by a pseudospectral method: Applicationto diatomic molecules, R A Friesner, J.Chem.Phys., 85, 1462 (1986) |
| 772 | 7/7 | Sav | F. Patras … L Sousa, et al. 2013 21st Annual Internat. IEEE Symposium on Field-Programmable Custom Computing Machines, p.177 ff |
| 773 | 12/7 | Beth | Pedersen and Bols, Org. Biol Chem., 15 , 1164 (2017). |
| 774 | 19/7 | Arnaldo | Manual for MP2 electron correlation with MORFI |
| 775 | 25/7 | Cesar | Himo, F., J. Am. Chem. Soc., 2017, 139 (20), pp 6780–6786 |
| 776 | 4/8 | Ibon | Denning and Falvey, J.Org.Chem. , 82, 1552 (2017). |
| 777 | 22/8 | PLA | Boateng and Todorov, J.Chem.Phys., 142, 034117 (2015). |
| 778 | 24/8 | Mark | Grimme, His series of D1, D2. D3 and D4: J. Chem. Phys. 2017, 147 (03) 034112 |
| 779 | 13/09 | Joe | H. Liu, J. Cai and Y-S. Ong, An adaptive sampling approach for Kriging metamodeling by maximising expected prediction error, Comp. & Chem. Eng. 106, (2017), 171. |
| 780 | 20/9 | Cesar | Romero-Montalvo, …, Rocha-Rinza, Chem. Commun. 2017, 53, 3516. |
| 781 | 27/9 | Zak | Piana, …, D.E. Shaw, J.Phys.Chem.B, 119, 5113 (2015). |
| 782 | 27/9 | Alex | Plotner, Dreuw, J Phys Chem A, 2009, 113, 11882-11887 |
| 783 | 11/10 | Carlos | Chiavazzo, E., …, Kevrekidis, I. G.Intrinsic map dynamics exploration for uncharted effective free-energy landscapes PNAS, 114.28 (2017): E5494-E5503 |
| 784 | 18/10 | PLA | The Fluorine Gauche Effect: Thiehoff, Rey,Gilmour, Isr.J.Chem., 57, 92 (2017) |
| 785 | 25/10 | Mark | RIJCOSX, Guevara-Vela, Rocha-Rinza, Pendas, Theor Chem Acc, 136, 57 (2017) |
| 786 | 1/11 | Beth | (1) J. Ho, A. Klamt, M. L. Coote, A Comment on the Correct Use of Continuum Solvent Models, J. Phys. Chem. A., 2010, 114, 13442 (2) R. F. Ribeiro, A. V. Marenich, C. J. Cramer, Truhlar, Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation, J. Phys. Chem. B., 2011, 115, 14556-14562. |
| 787 | 8/11 | Alex | Raman intensities, Halls and Schlegel, J.Chem.Phys., 111, 8819 (1999) |
| 788 | 14/11 | Cesar | J. Jara-Cortés, J. Hernández-Trujillo. J. Comput. Chem. 2017, DOI: 10.1002/jcc.25089 |
| 789 | 22/11 | Joe | Graves et al., Neural Turing machines, Google, 2014, ArXiv:1410.5401v2 |
| 790 | 29/11 | Zak | Cipcigan,…, Martyna, J.Comput.Phys., 326, 222 (2016). |
| 791 | 6/12 | Carlos | R. Schoebi, et al. Polynomial-Chaos-based Kriging. ArXiv: 1502.03939 |
| 792 | 13/12 | Arnaldo | Casalz-Sainz, et al. 2017, Chemphyschem. Oct 5. doi: 10.1002/cphc.201700940. |
2016
| No | Date | Presenter | Publication |
| 708 | 6/1 | Beth | Duesbury, Holliday, Willet, JCIM, 55, 222 (2015) |
| 709 | 13/1 | Joe | Booth, Thom and Alavi, J Chem Phys, 131, 054106 (2009) |
| 710 | 20/1 | Cesar | Schneider, Lange, Hindle, Klein and Rarey, J Comput Aided Mol Des, 27, 15 (2013) |
| 711 | 27/1 | Luke | De Klerk et al. … Meekes, Crystal Growth & Design, 15, 1625 (2015) |
| 712 | 3/2 | Alex | (Felix) Smith, Phys.Rev.A, 5, 1708 (1972) |
| 713 | 10/2 | Fletcher | Massova and Kollman, JACS, 121, 8133 (1999) |
| 714 | 17/2 | Francois | PJJ O’Malley… Martinis, ArXiv Qubit/Quantum Gate/ |
| 715 | 25/2 | PLA | Computers in Medicinal Chemistry + lots of background material (Wikipedia etc) |
| 716 | 2/3 | Mark | Matta,.., Braden, Frenking, J.Comput.Chem., 37, 143 (2016). |
| 717 | 9/3 | Sav | Li, Kermode, de Vita, PRL, 114, 096405 (2015) |
| 718 | 16/3 | Stuart | Christ, Mark, van Gunsteren, 31, 1569 (2010) |
| 719 | 30/3 | Nico | Morishita, JCP, 113, 2976 (2000) |
| 720 | 13/4 | Peter | Poteau and Trinquier, JOC, 72, 8251 (2007) |
| 721 | 20/4 | Beth | Sastre,…Munoz, Frau, PCCP, “Isodesmic reaction..” Online. DOI10.1039/c5cp07053h |
| 722 | 27/4 | Joe | Lambrecht and Ochsenfeld, J Chem Phys, 123, 184101 (2005) |
| 723 | 4/5 | Cesar | Freire, Drug Discovery Today Vol 13 869 (2008) |
| 724 | 11/5 | James | Rauscher et al. JCTC, 11 5513 (2015) |
| 725 | 18/5 | Alex | Zhou, Lu, Wu and Zhang, JChem.Phys., 140, 214117 (2014) |
| 726 | 25/5 | Tim | Kar … Feig, JCTC, 9 3769 (2013) |
| 727 | 1/6 | Fransois | Russo, van Duin, Nuclear Instrum and Methods in Phys Res. B, 269, 1549 (2011) |
| 728 | 15/6 | PLA | Matta, Trujillo, Bader, J.Phys.Chem.A, 106, 7369 (2002) |
| 729 | 24/6 | Mark | Cole, … Payne, Jorgensen, JCTC, 12, 2312 (2016) |
| 730 | 28/6 | Sav | Prezhdo and Brooksby, Phys.Rev.Lett, 86, 3215 (2001) |
| 731 | 6/7 | Stuart | Amaral, … Melo, Computer Methods and Programs in Biomedicine, 118, 186 (2015) |
| 732 | 20/7 | Nico | Leonarski, … , Trylska, JCTC, 9, 4874 (2013) |
| 733 | 27/7 | Peter | Guevara-Vela,… Pendas, Rocha-Rinza, PCCP, Resonance-assisted HB, Online, DOI 10.1039/c6cp04386k |
| 734 | 9/8 | Joe | Willow, Salim, Kim and Hirata, Scientific Reports, 5, 14358 (2015) |
| 735 | 17/8 | Cesar | Eskandari and Lesani, Chem.Eur.J., 21, 4739 (2015) |
| 736 | 19/8 | Ibon | Kumar and Gadre, JCTC, 12, 1705 (2012) |
| 737 | 22/8 | Beth | Bryantsev, Diallo, Goddard III, J.Phys. Chem., 112, 9709 (2008) |
| 738 | 7/9 | James | Hermann, DiStasio, Tkatchenko, Chem.Rev., preprint (2016) |
| 739 | 14/9 | Sav | TYCHE powerpoint presentation |
| 740 | 21/9 | Alex | Gogonea, Suarez, van der Vaart, Merz, Curr. Opin. Struct. Biol., 11, 217 (2001) |
| 741 | 28/9 | Arnaldo | Langner, Beker and Sokalski, J.Phys.Chem.Lett., 3,2785 (2012) |
| 742 | 5/10 | Tim | Cisneros, … Csanyi… Paesani, Chem.Rev., 116, 7501 (2016) |
| 743 | 12/10 | Francois | Verstraelen et al., JCTC, 12, 3894 (2016) |
| 744 | 19/10 | PLA | Gross and Seybold, Int.J.Quant.Chem., 85, 569 (2001) |
| 745 | 26/10 | Mark | Feynman, Phys.Rev., 56, 340 (1939) |
| 746 | 2/11 | Nico | Hinsen and Kneller, J.Chem.Phys., 145, 151101 (2016) |
| 747 | 9/11 | Peter | Feig, JCTC, 4, 1555 (2008) COMMENT: this paper is same as number 400 ! (2008) |
| 748 | 16/11 | Beth | Yu, Du and Xiao, J.Comp.Chem., 37, 1668 (2016) |
| 749 | 23/11 | Joe | Wang,…, Pande, Martinez, Nature Chemistry, 6, 1044 (2014) |
| 750 | 2/12 | Cesar | Holguin-Gallego,… , Rocha-Rinza, J.Comp.Chem., 37, 1753 (2016) |
| 751 | 7/12 | Alex | Kulik, Zhang, Klinman, Martinez, J.Phys.Chem.B, 120, 11381 (2016) |
| 752 | 15/12 | Arnaldo | Silva, Duarte, Bruns, J.Phys.Chem., 120, 8387 (2016) |
2015
| No | Date | Presenter | Publication |
| 663 | 9/1 | Cesar | Kramer, Spinn and Liedl, JCTC, 10, 4488 (2014). |
| 664 | 16/1 | Joseph | Swiderek, Marti and Moliner, PCCP, 14, 12614 (2012) |
| 665 | 23/1 | Luke | Zhong, Pal and Zewail, Chem.Phys.Lett., 503, 1, (2011) |
| 666 | 28/1 | Tim | Domingos, Commun. of the ACM, Oct 2012, vol.55 issue 10, pp.78 – 87 |
| 667 | 4/2 | Kunal | Jia, Shen, Guo, Zhang, Zhu, Ji ,Fan, J. Taiwan Inst. Chem. Eng. 46, 140 (2015) |
| 668 | 11/2 | Francois | Goldwaser… Piquemal, Gresh, J. Mol. Model, 20:2472 (2014) |
| 669 | 18/2 | PLA | Yu, Wu, Chen, Liu, MacKerell, Lin, J. Phys. Chem. B., 116, 2269 (2012) |
| 670 | 25/2 | Mark | Some thoughts on matrix elements” personal contribution |
| 671 | 4/3 | Sav | Nose, Molec. Phys., 52, 255 (1984) Martyna, Klein, Tuckerman, J.Chem.Phys., 97, 2635 (1992) |
| 672 | 20/3 | Stuart | Zimmermann, J. Appl. Maths, Article ID 494070 (2010) Kok, EngOpt 2012 Int. Confer. on Engin. Optimization |
| 673 | 25/3 | Nico | Bartok, Kondor, Csanyi, Phys.Rev., B 87, 184115 (2013) Supplemented with Ch 4 Rasmussen and Tuckerman, JCTC, 10, 2975 (2014) |
| 674 | 9/4 | Peter | Cukrowski et al. , Comp. and Theor.Chem., 1053, 60 (2015) |
| 675 | 15/4 | James (Tim) | Schweitzer-Stenner, Mol. Biosyst., 8, 122 (2012) |
| 676 | 22/4 | Shaun | Gorecki, Org.Biol.Chem., 13, 2999 (2015) |
| 677 | 29/4 | Cate | Fraczkiewicz, Lobell et al. J.Chm.Inf.Modell., 55, 389 (2015) |
| 678 | 6/5 | Joe | Acevedo, J.Phys.Chem. B, 113, 15372 (2009) |
| 679 | 14/5 | Cesar | Fischer, Fukuzawa, Wenzel, Proteins, 70 , 1264 (2007) |
| 680 | 20/4 | Luke | Dral, von Lilienfeld and Thiel, J.Chem.Theor.Comp (JCTC), 11, 2120 (2015) |
| 681 | 27/5 | Tim | Rembert, Jungwirth and Cremer, JCTC, 134, 10039 (2012) |
| 682 | 2/6 | Francois | Vitalini, Mey, Noe, Keller, JCP, 142, 084101 (2015) |
| 683 | 17/6 | Kunal | His own powerpoint + Roy et al., Chem. Intell. Lab. Systems, 145, 22 (2015) |
| 684 | 29/6 | PLA | Mayne, Saam, Shulten, Tajkhorshid, Gumbart, J.Comp.Chem., 34, 2757 (2015) |
| 685 | 20/7 | Mark | Mrazek and Burda, JCP, 125, 194518 (2006) |
| 686 | 15/7 | Sav | Martyna, Tuckerman, Tobias, Klein, Mol.Phys., 87, 1117 (1996) |
| 687 | 22/7 | Stuart | Teixeira and Falcao, J.Chem. Inf. Modell., 54, 1833 (2014) |
| 688 | 29/7 | Nico | Kemp and Gordon J Phys Chem A 109, 7688 (2005) + Bucher, CPL, 477, 207 (2009) |
| 689 | 5/8 | Peter | Inostroza-Rivera, A. Toro-Labbe, PCCP, 17, 17797 (2015) |
| 690 | 12/8 | James | Huang, Kigham, Kaltsoyannis, Dalton Trans, 44, 2554 (2015) |
| 691 | 19/8 | Shaun | Yamamoto,…, Bourrrr, PCCP, 12, 11021 (2010) |
| 692 | Late 8 | Ibon | His own powerpoint on Hydrogen Bonded Anion-anion aggregates |
| 693 | 1/9 | Joe | Kuehne and Khaliullin, Nature Commun., 4, 1450 (2013) |
| 694 | 11/9 | Beth | Ugur… Monrad, J.Chem.Inf., 54, 2200 (2014) |
| 695 | 16/9 | Cesar | Badri,… Marek, PCCP. 2015 Oct 21;17(39):26183-90 (as accepted manuscript) |
| 696 | 23/9 | Luke | Bereau,…, von Lilienfeld, JCTC, 11, 3225 (2015) |
| 697 | 30/9 | Alex | Tiana… Pendas, J.Phys.Chem., 119, 2153 (2015) |
| 698 | 7/10 | Tim | Weinhold and Klein, Angew. Chem. Int. Ed., 53, 11214 (2014) + 2 companion papers |
| 699 | 14/10 | Francois | Tognetti and Joubert, Theor.Chem.Acc., 134, 90 (2015) |
| 700 | 21/10 | PLA | Bartlett,… Raines, Woolfson, Nature Chem Biol, 6, 615 (2010) |
| 701 | 28/10 | Mark | Wendler, .. and Kirchner, J.Phys.Chem. A, 114 9529 (2010) |
| 702 | 4/11 | Sav | Pulay and Foragasi, JCP, 96, 2856 (1992) Peng,… Schlegel and Frisch, J.Comp.Chem., 17, 49 (1996) |
| 703 | 11/11 | Stuart | Rupp,.., von Lilienfeld, J.Phys.Chem.Lett., 6, 3309 (2015) and Hansen … , Rupp, … von Lilienfeld, JCTC, 9, 3404 (2013) |
| 704 | 18/11 | Victor | Powerpoint on his own work |
| 705 | 26/11 | Peter | Ferro-Costas and Mosquera, PCCP, online 2015, “Excluding hyperconjugation..” |
| 707 | 9/12 | Nico | Zimmermann, .., Quigley, Peters, JACS, 137, 13352 (2015) |
| 708 | 16/12 | Shaun | Melcrova, .. Bour, Kaminsky, PCCP online, ”Simulation of Raman optical activity…” |
2014
| No | Date | Presenter | Publication |
| 618 | 6/1 | Tim | Jenkins et al. PCCP, 13, 11644 (2011). |
| 619 | 17/1 | Kunal | PART II, Powerpoint, use of rm2 metrics for QSAR validation |
| 620 | 23/1 | Francois | Cisneros … Sagui, Chem.Rev., DOI (2014) |
| 621 | 31/1 | PLA | Francisco, Pendas, J.Phys.Chem.A., 111, 12146 (2007) |
| 622 | 9/2 | Mark V | Dunning, J.Chme.Phys., 90, 1007 (1989) |
| 623 | 14/2 | Sav | Eastman and Doniach, Proteins, Structure, Function and Genetics, 30, 215 (1998) |
| 624 | 20/2 | Stuart | Jordan et al., J.Chem.Phys., 132, 014309 (2010) |
| 625 | 28/2 | Nico | Ouyang et al., Operations Research Letters, 37, 117 (2009) |
| 626 | 6/3 | Peter | Dillen, Int.J.Quant.Chem., 113, 2143 (2013) |
| 627 | 14/3 | James | Soederhjelm … Ryde, Interdisp Sci Comput Life Sci, 2, 21 (2010) |
| 628 | 21/3 | Tim | Monteiro and Firme, J.Phys.Chem.A, 118, 1730 (2014) |
| 629 | 26/3 | Kunal | Tropsha et al., J.Med.Chem., DOI (2014) |
| 630 | 11/4 | PLA | Timerghazin … Peslherbe, J.Phys.Chem.A, 115 , 13201 (2011) |
| 631 | 15/4 | Mark V | “Dispersion”, internal reportlet, 2014 |
| 632 | 2/5 | Sav | Joerg Behler, PCCP, 13, 17930 (2011) |
| 633 | 9/5 | Stuart | Te Stroet and Snepvangers, Math.Geology, 37, 635 (2005) |
| 634 | 16/5 | Nico | Raiteri and Gale, JACS, 132, 17623 (2010) |
| 635 | 23/5 | Peter | Syzgantseva, Tognetti, Joubert, J.Phys.Chem. 117, 8969 (2013) |
| 636 | 30/5 | James | Andres, Berski, Contreras-Garcia, Gonzalez-Navarrete, JPCA, 118, 1663 (2014) |
| 637 | 4/6 | Shaun | Urago, Suga, Kodama, Unno, J.Phys.Chem. Advanced Article on ROA |
| 638 | 12/6 | Tim | Guillaumes, Salvador and Simon, JPCA, 118, 1142 (2014) |
| 639 | 27/6 | Kunal | Shahlaei, Chem.Soc.Rev., 113, 8093 (2013) |
| 640 | 2/7 | Nico | Morawietz, Sharma and Behler, JCP, 136, 064103 (2012) |
| 641 | 18/7 | PLA | Brameld, Kuhn, Reuter and Stahl, JCIM, 48, 1 (2008). |
| 642 | 25/7 | Mark | Tkatchenko and Scheffer, Phys.Rev.Lett., 102, 073005 (2009) |
| 643 | 1/8 | Sav | Behler PCCP 2011 Perspective , Second Part, |
| 644 | 8/8 | Stuart | Boisvert and Deutsch, Computers & Geoscience, 37, 495 (2011) |
| 645 | 14/8 | Francois | Cisneros, Karttunen, Ren and Sagui, Chem.Rev., (2014) Part III |
| 646 | 22/8 | Ibon | De Silva and Corminboeuf, JCTC, XXX (2014) |
| 647 | 28/8 | James | Cukrowski, de Lange and Mitoraj, J.Phys.Chem.A, 118, 623 (2014) |
| 648 | 5/9 | Peter | Eskandari and Van Alsenoy, J.Comput.Chem., DOI, 2014 and Poater, Sola and Bickelhaupt, Chem.Eur.J., 12, 2889 (2006) |
| 649 | 10/9 | Shaun | Hopmann… Bourrrrr, J.Phys.Chem.B, 115, 4128 (2011) |
| 650 | 19/9 | Joe | Guevara-Vela… Pendas… Rocha-Rinza, Chem.Eur.J., 19, 14304 (2013) |
| 651 | 25/9 | Cate | Fowler, Gibson and Bean, Proc. Roy Soc. , A 470, 20130617 (2014) |
| 652 | 1/10 | Tim | Mountain and Kaltsoyannis, Dalton Trans, 42, 13477 (2013) |
| 653 | 10/10 | Kunal | De Campos, de Melo, J.Molec.Graphics & Modell, 54, 19 (2014) |
| 654 | 24/10 | PLA | Li, Lin and Luo, Chem.Phys.Lett. 610 , 303 (2014) |
| 655 | 29/10 | Mark | Jorgensen and Helgaker, J.Chem.Phys., 89, 1560 (1988) |
| 656 | 7/11 | Sav | Dellago, Bolhuis, Geissler, Chapter 1, Transition Path Sampling, Oct 18, 2005 |
| 657 | 14/11 | Stuart | Jeong, Murayama, Yamamoto, J. of Aircraft, 42, 413 (2005) |
| 658 | 21/11 | Nico | Bartok, Gillan, Manby and Csanyi, Phys.Rev.B 88, 054104 (2013) |
| 659 | 27/11 | Peter | Yahia-Oauhmed, Tognetti & Joubert, Comp.Theor.Chem., DOI 2014.09.2004 (2014) |
| 660 | 5/12 | James | Brandenburg, Hochheim, Bredow, Grimme, J.Phys.Chem.Lett, 5, 4275 (2014) |
| 661 | 12/12 | Shaun | Humbert-Droz … Buergi, PCCP, 16, 23260 (2014) |
| 662 | 19/12 | Cate | Ugur… Jense and Monard, JCIM, 54, 2200 (2014) |
2013
| No | Date | Presenter | Publication |
| 576 | 15/1 | Tim | Riley and HobzaKaminsky and Jensen, JCTC, 3, 1774 (2007) |
| 577 | 15/1 | Francois | Essman, … Darden, Pedersen, J.Chem.Phys., 103, 8577 (1995) |
| 578 | 21/1 | PLA | Soteras,… Dehez… Angyan,….Orozco,… Chipot,… Luque, JCTC, 3, 1901 (2007) |
| 579 | 1/2 | Mark Vincent | Vaughn, … Vincent,… Masters, …Hillier, J.Chem.Phys., 4338 (1999) |
| 580 | 8/2 | Sav | Kumar…. Jordan, J.Chem.Phys., 132, 014309 (2010) |
| 581 | 15/2 | James | Schneebeli, … , Friesner , JCTC, 7, 658 (2011) |
| 582 | 1/3 | Tim | Ren, Wu and Ponder, JCTC, 7, 3143 (2011) |
| 583 | 8/3 | Francois | Titov,…, Martinez, JCTC, 9, 213 (2013) |
| 584 | 15/3 | PLA | Bissantz, Kuhn, Stahl, J.Med.Chem. (Perspective), 53, 5061 (2010) |
| 585 | 22/3 | Mark Vincent | Marshall, J Com Aided Mol.Des, QQQ (2013) (online Jan) |
| 586 | 27/3 | Sav | Jorgensen and Tirado-Rives, J.Phys.Chem., 100, 14508 (1996) |
| 587 | 12/4 | James | Sousa, Fernandes and Ramos, PCCP, 14, 12431 (2012) |
| 588 | 19/4 | Tim | Eberhart and Shi, IEEE, vol??, p.81 (2001) + Clerc “The Swarm and The Queen” ?? |
| 589 | 25/4 | Francois | Toukmaji and Board, Comp.Phys.Commun., 95, 73 (1996) |
| 590 | 3/5 | PLA | Tognetti and Joubert, J.Chem.Phys., 138, 024102 (2013) |
| 591 | 10/5 | Mark V | Tafipolsky and Engels, JCTC, QQQ, Received 17 March 2011 |
| 592 | 17/5 | Sav | Ferro-Costas, Vila, Mosquera, J.Phys.Chem.A., 117, 1641 (2013) |
| 593 | 25/5 | James | Dal Peraro, Raugei, Carloni and Klein, ChemPhysChem, 6, 1715 (2005) |
| 594 | 31/5 | Tim | Ferenczy and Keseru, JCIM, 50, 1536 (2010) |
| 595 | 10/6 | Francois | Slides of Ian Bush |
| 596 | 14/6 | PLA | Our own Crambin paper |
| 597 | 21/6 | Mark V | Sigfridsson, Ryde, J.Comp.Chem., 19, 377 (1998) |
| 598 | 6/7 | Sav | Goodman and Still, JCC, 12, 1110 (1991) |
| 599 | 12/7 | James | Klebe et al. J.Mol.Biol. 306, 455 (2001) |
| 600 ! | 19/7 | Francois | Sagui, Perdersen and Darden, J.Chem.Phys., 120, 73 (2004) |
| 601 | 26/7 | Fletcher | Grabowski, J. Phys.Chem. A, 116, 1838 (2012) |
| 602 | 20/7 | PLA | Pendas, Blanco, Francisco, J.Chem.Phys., 125, 184112 (2006) |
| 603 | 16/8 | Mark V | Mueller, Phys.Lett., 105A, 446 (1984) |
| 604 | 23/8 | Ibon | Kumar et al., Trends in Biochem Sciences, 33, 408 (2008) |
| 605 | 30/8 | Sav | Vesterstrom and Thomsen, J. of Machine Learning , vol?? page ?? (2005) on Differential Evolution |
| 606 | 6/9 | Peter | Gresh et al., JCC, 22, 1038 (2001) |
| 607 | 27/9 | Shaun Mutter | Kaminsky… Bourrrrrr, J.Phys.Chem.A, 113, 3594 (2009) |
| 608 | 4/10 | Tim | Jorgensen and Schyman, JCTC, 8, 3895 (2012) |
| 609 | 18/10 | Kunal | Powerpoint, use of rm2 metrics for QSAR validation |
| 610 | 25/10 | Francois | FFT, Cochran, Cooley et al. , Proc of the IEEE, 55, 1664 (1967) + assorted docs. |
| 611 | 30/10 | PLA | Krimm et al., J.Phys.Chem.A, 107, 1835 (2003) |
| 612 | 8/11 | Mark V | Yokogawa, Chem.Phys.Lett., 587, 113 (2013) |
| 613 | 22/11 | Stuart | Own paper JCTC, 9, 2083 (2013)+ Bustamente et al. , Nature, 437, p. 231 (2005) |
| 614 | 15/11 | Sav | Clary, J.Chem.Phys., 114, 9725 (2001) |
| 615 | 27/11 | Peter | Contreras and Yang, J.Phys.Chem. A, 115, 12983 (2011) |
| 616 | 6/12 | James | Kramer, Gedeck, Meuwly, JCTC, 9, 1499, (2013) |
| 617 | 11/12 | Shaun M | Reiher, Liegois, Ruud, J.Phys.Chem.A, 109, 7567 (2005) + JPCB, 114, 1057 (2010) |
2012
| No | Date | Presenter | Publication |
| 537 | 13-Jan | Mia | Malde and Mark, JCAMD, 25, 1 (2011) |
| 538 | 20-Jan | Tim | Rablen, Lockman,Jorgensen, J.Phys.Chem., 102, 3782 (1998) |
| 539 | 27-Jan | Mark | Manchester et al., JCIM, 50, 565 (2010) |
| 540 | 03-Feb | Shaun | Powerpoint of results |
| 541 | 09-Feb | Anthony | Kawasaki and Freire, Drug Discovery Today, 16, 985 (2011) |
| 542 | 18-Feb | PLA | Li, Uversky, Dunker and Meroueh, JACS, 129, 15668 (2007) |
| 543 | 24-Feb | Yongna | Garrec, Sautet and Fleurat-Lessard, J.Phys.Chem.B, 115, 8545 (2011) |
| 544 | 09-Mar | Mia | Kleywegt, Henrick, Dodson and van Aalten, Structure, 11, 1051 (2003) |
| 545 | 16-Mar | Tim | De Visser, J.Phys.Chem.B, 115, 4709 (2011) |
| 546 | 28-Mar | Mark | Zhang, J.Comp.Chem., 33, 517 (2012) |
| 547 | 13-Apr | Shaun | PowerPoint – Research Progress |
| 548 | 20-Apr | Anthony | Addock, Graton, Laurence, Lucon, Trout, J.Phys.Org.Chem., 18, 227 (2004) |
| 549 | 27-Apr | PLA | Lange, van der Spoel, de Groot, Biophys.J., 99, 647 (2010) |
| 550 | 04-May | Yongna | De Jong, Periole, Marrink, J.Chem.Theor and Comput., 8, 1003 (2012) |
| 551 | 09-May | Mia | Read et al., Structure, 19, 1395 (2011) |
| 552 | 18-May | Tim | Nakazato, de Sa, Haiduke, Int.J.Quant.Chem., 110, 1729 (2010) |
| 553 | 25-May | Mark | Reutlinger and Schneider, J.Mol. Graph and Modell., 34, 108 (2012) |
| 554 | 01-Jun | PLA | Beachy,…, Halgren and Friesner, 119, 5908 (1997) |
| 555 | 08-Jun | Yongna | Powerpoint Talk |
| 556 | 13-Jun | Shaun | Ferenczy and Keseru, J.Chem.Inf.Modell (JCIM), 52, 1039 (2012) |
| 557 | 6-Jul | Bailey | Burda et al., J.Comp.Chem., 26, 907 (2005) |
| 558 | 13-Jul | Tim | Yesselman et al. (incl. CL Brooks number 3) |
| 559 | 20-Jul | PLA | Gillespie et al. (LCP), Chem.Eur.J., 16, 3363 (2010). |
| 560 | 27-Jul | Anthony | Nadas, Vukovic, Hay, Comp & Theor. Chem. , 988, 75 (2012). |
| 561 | 3-Aug | Yongna | Beck, Alonso, Inoyama, Daggett, PNAS, 105, 12259 (2008) |
| 562 | 17-Aug | James | Grimme, Antony, Ehrlich and Krieg, J.Chem.Phys., 132, 154104 (2010) |
| 563 | 14-Sept | Tim | Soderhjelm and Ryde, J.Phys.Chem. A, 113, 617 (2009) |
| 564 | 21-Sept | Yongna | Matta et al. (incl Bader), Chem. Eur.J., 9, 1940 (2003) |
| 565 | 1-Oct | Anthony | Kone… Graton, J.Phys.Chem. A, 115, 13975 (2011) |
| 566 | 5-Oct | PLA | Kramer, Gedeck and Meuwly, J.Comp.Chem., 33, 1673 (2012) |
| 567 | 12-Oct | Mark | Zeng et al., Fluid Phase Equilibria, 313, 148 (2012) |
| 568 | 18-Oct | Sav | Pendas and Trujillo, J.Chem.Phys., 137, 134101 (2012) |
| 569 | 26-Oct | James | Geldof… Van Alsenoy, J.Phys.Chem.A., 115, 13096 (2011) |
| 570 | 9-Nov | Tim | McGrath,…, Mundy, Mol.Phys., 105, 1411 (2007) |
| 571 | 16-Nov | PLA | Paulini, Mueller, Diedrich, Angew.Chem.Int.Ed., 44, 1788 (2005) |
| 572 | 23-Nov | Mark Vincent | Raju,… Hillier, Vincent, Burton, PCCP, 11, 3411 (2009) |
| 573 | 30-Nov | Yongna | Han et al. JCTC, 4, 1891 (2008) |
| 574 | 12-Dec | Sav | Yamamoto, Kaminsky and Bourrrrrrr, Analyt.Chem., 84, 2440 (2012) |
| 575 | 13-Dec | James | Klimes and Michaelides, J.Chem.Phys, 137, 120901 (2012) |
2010
| No | Date | Presenter | Publication |
| 462 | 08-Jan | Yongna | Kaminsky and Jensen, JCTC, 3, 1774 (2007) |
| 463 | 15-Jan | Majeed | Matthes and de Groot, Biophys.J., 97, 599 (2009) |
| 464 | 21-Jan | Matt | Seabra, Walker, Roitberg, J.Phys.Chem., 113, 11938 (2009) |
| 465 | 29-Jan | Alex | Liao and Nicklaus, JCIM, 49, 2801 (2009). |
| 466 | 05-Feb | PLA | Vanommeslaeghe, Hatcher,…Mackerell, J.Comp.Chem., 31, 671 (2010). |
| 467 | 12-Feb | Mark | Willett, Barnard and Downs, JCICS, 38, 983 (1998) |
| 468 | 19-Feb | Sol Meija | Powerpoint on own work + Bader, J.Phys.Chem.A. , 113, 10391 (2009). |
| 469 | 26-Feb | Alex | Mirtra, Roy, Kar, Ojha, Roy, Chemometrics, 24, 22 (2010). |
| 470 | March | Mark | Powerpoint on bio-isosterism |
| 471 | 12-May | Anthony | Laurence, Brameld, Graton, Le Questel, Renault, J.Med.Chem.,52, 4073 (2009). |
| 472 | 21-May | Linus | Say, Sutcliffe and Scrutton, PNAS, 104, 507 (2007). |
| 473 | 28-May | Alex | Tao, Han and Tao, J.Phys.Chem.A., 112, 775 (2008). |
| 474 | 04-Jun | PLA | Zhou, Huang and Caflisch, Current Topics in Med. Chem., 10, 33 (2010). |
| 475 | 11-Jun | Yongna | Morgado, Jurecka, Svozil, Hobza and Sponer, PCCP, 12, 3522 (2010). |
| 476 | 17-Jun | Matt | Vener, Egorova, Fomin, Tsirelson, Chem.Phys.Lett., 440, 279 (2007) + powerpoint? |
| 477 | 24-Jun | Ibon Alkorta | Ponder…. Head-Gordon, J.Phys.Chem., 114, 2549 (2010). |
| 478 | 09-Jul | PLA | Leach, Schoichet, Peishoff, J.Med.Chem., 49, 5851 (2006) |
| 479 | 29-Jul | Anthony | Freire, Drug Discovery Today, 13, 869 (2008) and Freire, Chem.Biol.Drug.Des, 74, 468 (2009) |
| 480 | 13-Aug | Yongna | Powerpoint, own research on Crambin paper. |
| 481 | 20-Aug | Ibon | Powerpoint on carbohydrate work. |
| 482 | 26-Aug | Anthony | Devereux, Popelier, McLay, PCCP, 11, 1595 (2009). |
| 483 | 03-Sep | Mark | Loving, Alberts, Sherman, Current Topics in Med. Chem., 10, 14 (2010). |
| 484 | 08-Sep | Alex | Ho and Coote, Theor Chem Acc, 125, 3 (2010). |
| 485 | 20-Sep | PLA | Johnson, Keinan, …. Yang, J.Am.Chem.Soc, 132, 6498 (2010). |
| 486 | 26-Sep | Yongna | Identical to no 466 |
| 487 | 03-Oct | Matt | Bartok, Payne, Kondor, Csanyi, Phys.Rev.Lett., 104, 136403 (2010). |
| 488 | 11-Oct | Mark | Ahmed, Vogt, Bajorath, J.Chem.Inf.Model., 50, 487 (2010). |
| 489 | 15-Oct | Stephen | Paton, Goodman, J.Chem.Inf.Model.,49, 944 (2009). |
| 490 | 22-Oct | Anthony | Laurence, Graton, Berthelot, LeQuestel,… Renault, J.Org.Chem., 75, 4105 (2010). |
| 491 | 28-Oct | PLA | Milletti, Storchi,… Cruciani, Eur.J.Med.Chem., 45, 4270 (2010). |
| 492 | 05-Nov | Matt | Elking, Perera, Duke, Darden, Perdersen, J.Comput.Chem., 31, 2702 (2010). |
| 493 | 11-Nov | Yongna | Jiang, Han, Wu, J.Phys.Chem.B, 114, 5840 (2010) |
| 494 | 17-Nov | Stephen | Morgado, Jurecka, Svozil, Hobza, Sponer, JCTC, 5, 1524 (2009) |
| 495 | 25-Nov | Mark | Kombarov, Altieri, …, Titarenko, Mol.Divers. 14, 193 (2010) and Beno, Langley, JCIM, 50, 1159 (2010). |
| 496 | 03-Dec | Anthony | Kawasaki, Chufan, Lafont,… Freire, Chem.Biol.Drug Des., 75, 143 (2010). |
| 497 | 10-Dec | Alex | Powerpoint of own work |
2011
| No | Date | Presenter | Publication |
| 498 | 06-Jan | PLA | Chuang , Truhlar, J.Phys.Chem.A 102, 242 (1998) |
| 499 | 07-Jan | Matt | Devereux… Piquemal, Gresh, JCTC, in press DOI 10.1021/ct1004005 |
| 500 | 11-Jan | Yongna | Baker, Anisimov, MacKerell, J.Phys.Chem. B, in press DOI 10.1021/jp1092338 |
| 501 | 21-Jan | Stephen | Grimme, …, Krieg, JCP, 132, 154104 (2010) |
| 502 | 04-Feb | Anthony | Abraham, J.Phys.Org.Chem., 6, 660 (1993) |
| 503 | 12-Feb | PLA | Jensen, Palmer, JCTC , DOI 10.1021/ct100463a |
| 504 | 18-Feb | Matt | Bettens, Lee, J.Phys.Chem.A. 110 8777 (2006) |
| 505 | 01-Mar | Yongna | Jakli, Perczel, …, Csizmadia, J.of Molec. Struct. 455, 303 (1998) |
| 506 | 04-Mar | Stephen | Korth, JCTC, 6, 3808 (2010) |
| 507 | 11-Mar | Mark | Hemmateenejad, Shamsipur, J.Comp.Chem., 300, 2001 (2009) |
| 508 | 18-Mar | Anthony | Nocker, …, Liedl, JCIM, 49, 2067 (2009) |
| 509 | 25-Mar | PLA | Laurence and Berthelot, Perspectives in Drug Design, 18, 39-60 (2000) |
| 510 | 01-Apr | Yongna | Dokmaisrijan et al. J.Mol.Struct. THEOCHEM, 953, 28-38 (2010) |
| 511 | 08-Apr | Matt | Grouleff & Jensen, “Searching Peptide Conformational Space”, to be submitted |
| 512 | 15-Apr | Stephen | Kuhn, Mohr, Stahl, J.Med.Chem., 53, 2601 (2010) |
| 513 | 06-May | Mark | Rupp, Schneider and Schneider, J.Comp.Chem., 30, 2285 (2009) |
| 514 | 13-May | Anthony | Schoen, Madani,… Freire, Chem.Biol.Drug.Des., 77, 161 (2011) |
| 515 | 20-May | Alex | Powerpoint presentation, Dry Run for UK-QSAR |
| 516 | 27-May | PLA | Baum, Muley,…, Klebe, J.Mol.Biol., 397, 1042 (2010) |
| 517 | 03-Jun | Yongna | Dill, J.Biol.Chem., 272, 701 (1997) |
| 518 | 13-Jun | Matt | Hegefeld, Chen,…, Jas, J.Phys.Chem.A., 114, 2391 (2010) |
| 519 | 16-Jun | Stephen | Solano, … , Popelier, J.Chem.Phys., 132, 194110 (2010) |
| 520 | 24-Jun | Mark | Salum, Andricopulo, Expert Opin. Drug Discov., 5, 405 (2010) |
| 521 | 30-Jun | Anthony | LeQuestel, Boquet, Berthelot, Laurence, J.Phys.Chem.B., 104, 11816 (2000) |
| 522 | 19-Aug | PLA | Francisco, Pendas, Blanco, JCTC, 2, 90 (2006) |
| 523 | 02-Sep | Doran | Grimme, Ehrlich, Goerigk, J.Comp.Chem., 32, 1456 (2011) |
| 524 | 07-Sep | Yongna | Corzana et al. , JACS, 129, 9458 (2007) |
| 525 | 01-Oct | Matt (last) | Maple et al., J.Comp.Chem., 15, 162 (1994) |
| 526 | 07-Oct | Mark | Meloun et al. , J.Math. Chem, 47, 891 (2010) |
| 527 | 14-Oct | Anthony | Gilli et al., Acc Chem.Res., 42, 33 (2009) |
| 528 | 20-Oct | PLA | Powerpoint presentation: QCTFF strategy meeting |
| 529 | 28-Oct | Yongna | Yu et al. and Gutowski, J.Comp.Chem., 30, 589 (2009) |
| 530 | 02-Nov | Mia | Wiberg and Rablen, J.Comp.Chem., 14, 1504 (1993) |
| 531 | 11-Nov | Tim (‘11) | At 11:11:11 am ! Fuster and Grabowski, J.Phys.Chem.A, 115, 10078 (2011) |
| 532 | 23-Nov | Ellen | Morgan et al. et Walkinshaw, J.Biol.Chem., 285, 12892 (2010) |
| 533 | 02-Dec | Anthony | Graton… Laurence…LeQuestel et al. J.Org.Chem. 68, 8208 (2003) |
| 534 | 02-Dec | PLA | Balogh et al. QSAR & Comb.Sc., 28, 1148 (2009) |
| 535 | 09-Dec | Mark | Armstrong … W.G.Richards, et al. JCAMD, 24, 789 (2010) |
| 536 | 16-Dec | Yongna | Ponomarev and Kaminski, J.Chem.Theor & Comput., 7, 1415 (2011) |
2009
| No | Date | Presenter | Publication |
| 420 | 08-Jan | Matt Mills | Dinur and Hagler, J.Comp.Chem., 15, 919 (1994). |
| 421 | 21-Jan | PLA | Misquitta, Welch, Stone and Price, CPL, 456, 105 (2008) |
| 422 | 31-Jan | Majeed | Roehrig, Laio,Tantalo, Parrinello, Petronzio, Biophys.J., 91, 3217 (2006) |
| 423 | 06-Feb | Griffiths | Pierce, Roa and Bemis, J.Med.Chem. 47, 2768, (2004) |
| 424 | 13-Feb | Glenn Hawe | Nicolaou, Brown, Pattichis, Current Opin. Drug. Discov. & Develop 10, 316 (2007). |
| 425 | 19-Feb | Alex | Wagener and Lommerse, J.Chem.Inf.Model., 46, 677 (2006) |
| 426 | 27-Feb | Anthony | Gilman, Mat Res Innovat 1, 71 (1997) |
| 427 | 06-Mar | Mills | Wang, Wang, Kollman, Case, J.Mol.Graph.Modell, 25, 247 (2006) |
| 428 | 13-Mar | Goggins | Bucher and Kuyucak, J.Phys.Chem. B (Letters), 112, 10786 (2008) |
| 429 | 20-Mar | PLA | Cheeseright, Mackley, Rose and Vinter, Expert Opin.Drug Discov., 2, 131 (2007) |
| 430 | 27-Mar | Griffiths | Dey and Caflisch, J.Chem.Inf.Model, 48, 679 (2008). |
| 431 | 02-Apr | Hawe | Nicolotti, Gillet, Fleming , Green, J.Med.Chem., 45, 5069 (2002). |
| 432 | 16-Apr | Majeed | Kabelac… Cramer, Hobza, PCCP, 9 , 5000 (2007). |
| 433 | 24-Apr | Green | Torrent-Sucarrat, de Proft, Geerlings, Ayers. Chem. A Eur.J., 14, 8652 (2008). |
| 434 | 01-May | Matt | Walsch and Liang, J.Comput.Chem., 30, 893 (2009). |
| 435 | 08-May | PLA | Chessari, Hunter, Low, Packer, Vinter, Zonta, Chem.Eur.J., 8, 2860 (2003) |
| 436 | 15-May | Griffiths | Ertl, Jelfs, Muehlbacher, Schuffenhauer, Selzer, J.Med.Chem.,49, 4568 (2006) |
| 437 | 08-Jun | Yongna | Cheng, Li, Li, Liu, Wang, JCIM, 49, 1079 (2009) |
| 438 | 11-Jun | Harding | Powerpoint: The Ames Test and Anilines |
| 439 | 12-Jun | Hawe | Janson, Merkle, Middendorf, Applied Soft Computing, 8, 666 (2008) |
| 440 | 18-Jun | Majeed | Best, Hummer, J.Phys.Chem.B., 2009, in press |
| 441 | 25-Jun | Green | Fitzgerald, Molec.Simulation, 34, 931 (2008) |
| 442 | 17-Jul | Matt | Blanco, Pendas, Francisco, JCTC, 1, 1096 (2005) |
| 443 | 24-Jul | PLA | Glendening, Streitwieser, J.Chem.Phys., 100, 2900 (1994) |
| 444 | 31-Jul | Griffiths | Devereux, Popelier, McLay, JCIM, 49, 1497 (2009) |
| 445 | 13-Aug | Yongna | Gervasio, Chelli, Procacci, Schettino, PROTEINS: Structure, Functions and Genetics, 48, 117 (2002). |
| 446 | 18-Aug | Harding | Cariello, Wilson et al. Mutagenesis, 17, 321 (2002) |
| 447 | 21-Aug | Hawe | Nicolaou, Apostolakis, Pattichis, JCIM, 49, 295 (2009) |
| 448a | 26-Aug | Majeed | Wickstrom, Okur, Simmerling, Biophys.J., 97, 853 (2009) |
| 448b | Best, Buchete, Hummer, Biophys.J. Biophys.Lett., 8 April 2008. | ||
| 449 | 10-Sep | Matt | Westheimer, Mayer, J.Chem.Phys. 14, 733 (1946) |
| 450 | 25-Sep | PLA | Van Duin, Dasgupta, Lorant, Goddard, J.Phys.Chem., 105, 9396 (2001) |
| 451 | 02-Oct | Harding | Benigni, Bossa, JCIM, 48, 971 (2008) |
| 452 | 07-Oct | Griffiths | Macchiarullo, Pellicciari, J.Mol.Graph. & Modell, 26, 728 (2007) |
| 453 | 12-Oct | Yongna | Rafat and Popelier, JCC, 28, 832 (2007) |
| 454 | 23-Oct | Hawe | Troisi, Wong, Ratner, PNAS, 102, 255 (2005) |
| 455 | 29-Oct | Majeed | Fortuna, Troisi, J.Phys.Chem.B, 113, 9877 (2009) |
| 456 | 06-Nov | Anthony | Clarke and Bond, Rebiew TiPS, vol. 19,p.270 (1998) |
| 457 | 20-Nov | Mark | Rykounov and Tsirelson, J.Molec.Struct.THEOCHEM, 906, 11 (2009) |
| 458 | 27-Nov | PLA | Sherrill, Sumpter, … and Gould, J.Comp.Chem., 30, 2187, (2009) |
| 459 | 04-Dec | Matt | Gillespie and Robinson, C.R.Chimie, 6, 1631 (2005) |
| 460 | 11-Dec | Sol | Powerpoint presentation “Characterisation of H-bonds” |
| 461 | 18-Dec | Anthony | Platts, PCCP, 2, 973 (2000) |
2008
| No | Date | Presenter | Publication |
| 375 | 18-Jan | PLA | Grimme, JCC, vol.25, 1463 (2004) |
| 376 | 25-Jan | Handley | Yu, Geerke, Liu and van Gunsteren, JCC, 27, 1494 (2006) |
| 377 | 01-Feb | Darley | Kaminsky, Jensen, JCC, 3, 1774 (2007) |
| 378 | 08-Feb | Glenn | Donald Jones, J.Global Optim., 21, 345 (2001) PART I |
| 379 | 15-Feb | Chunxia | Moa and Mosquera, J.Phys.Chem., 110, 5934 (2006) |
| 380 | 20-Feb | Shaik | Finney, J.Mol.Liq., 90, 303 (2001) |
| 381 | 29 FEB ! | Kunal Roy | Sagrado and Cronin, Analyt. Chim.Act., 609, 169 (2008) |
| 382 | 07-Mar | PLA | Golbraikh and Tropsha, J.Molec.Graph and Modell., 20, 269 (2002) |
| 383 | 13-Mar | Harding | Cash et al., Mutat. Res, 585, 170 (2005). |
| 384 | 28-Mar | Handley | Defusco, Schofield, Jordan, Mol.Phys., 105, 2681 (2007) |
| 385 | 05-Apr | Darley | Masella and Cuniasse, JCP, 119 1866 (2003) |
| 386 | 11-Apr | Glenn | Donald Jones, J.Global Optim., 21, 345 (2001) PART II |
| 387 | 25-Apr | Chunxia | Sinnokrot and Sherrill, J.Phys.Chem A, 110, 10656 (2006) |
| 388 | 01-May | Shaik | Hornak et al., PROTEINS : Struct., Fnc, 65, 712 (2006) AMBER FF99SB |
| 389 | 12-May | PLA | Pendas, Francisco, Blanco, J.Phys.Chem.A, 110, 12864 (2006) |
| 390 | 16-May | Harding | Hawkins, Basak, Mills, JCICS, 43, 579 (2003) |
| 391 | 23-May | De Visser | Powerpoint presentation of own work |
| 392 | 30-May | Handley | Kemp and Gordon, JPC A, 112, 4885 (2008) |
| 393 | 06-Jun | Shaik | Schell, Ritterson, Dill, JPC, 112, 6878 (2008) |
| 394 | 13-Jun | Glenn | Lam, Young, Welch, Technomterics, 44, 99 (2002) |
| 395 | 20-Jun | Xue | Swart, van der Wijst, Guerra, Bickelhaupt, J.Mol.Model, 13, 1245 (2007) |
| 396 | 27-Jun | Darley | Penev, Ireta, Shea, JPC, 112, 6872 (2008) |
| 397 | 03-Jul | PLA | Quinn, Zimmerman, Del Bene, Shavitt, JACS, 129, 934 (2007) |
| 398 | 18-Jul | Harding | Parthasarathi, Subramanian, Struct.Chem., 16, 243 (2005) |
| 399 | 24-Jul | Handley | Masia, JCP, 128, 184107 (2008) |
| 400 ! | 01-Aug | Darley | Feig, JCTC, XXX (2008) |
| 401 | 8/8/8 !! | Glenn | Cutello, Narzisi, Nicosia, J.Roy.Soc. Interface, 3, 1 (2005) |
| 402 | 12-Aug | Xue | Gung, Amicangelo, JOC, 71, 9261 (2006) |
| 403 | 29-Aug | Shaik | Nutt and Smith, JCTC, 3, 1550 (2007) |
| 404 | 05-Sep | Mills | SWI Siu, R Vacah, P Jungwirth and RA Boeckmann, JCP, 128, 125103(2008) |
| 405 | 12-Sep | PLA | Tal, Bader Erkku, Phys.Rev.A, 21, 1 (1980) |
| 406 | 19-Sep | Mark | Arturo, Knox, J.Mol.Struct. Theochem, , 857, 78 (2008) |
| 407 | 26-Sep | Alex | Kontijevskis et al., JCIM, 48, 1840 (2008) |
| 408 | 01-Oct | Handley | Spanberg, Hermansson, JCP, 120, 4829 (2004) |
| 409 | 10-Oct | Glenn | Mostaghim, IEEE, page 212, (2004) |
| 410 | 21-Oct | Majeed | SC Harvey,… Lavery, J.Comp.Chem., 24, 1 (2003) |
| 411 | 24-Oct | Mills | Lorenzo,…,Mosquera, JCIM, 46, 2056 (2006). |
| 412 | 31-Oct | Goggins | WL Jorgensen,… , JCTC, 3, 1987 (2007) |
| 413 | 07-Nov | PLA | Rafat and Popelier, Book Matta and Boyd, 2007, Wiley |
| 414 | 14-Nov | Alex | Doweyko, J.Comp.Aid.Mol.Des, 22, 81 (2008) |
| 415 | 19-Nov | Mark | Fidanza et al., J.mol.Struct.Theochem, 722, 65 (2005) |
| 416 | 05-Dec | Glenn | KT Fang et al. JCICS, 44, 2106 (2004) |
| 418 | 12-Dec | Majeed | Hohenstein, Chill, CD Sherrill, JCTC, 4, 1996 (2008) |
| 419 | 19-Dec | Anthony | Pearson, J.Chem.Ed., 64, 561 (1987) |
2007
| No | Date | Presenter | Publication |
| 331 | 18-Jan | Handley | Pakiari and Eskandari, J.of.Mol.Struct (Theochem), 2006, 759, 51. |
| 332 | 26-Jan | Porter | S.Alavi and D Thompson Molec.Simul. 2006, 1 |
| 333 | 30-Jan | Darley | P.Dominiak, A.Volkov, Li, Messerschmidt, Coppens, JCTC, 2007, 3, 232 |
| 334 | 09-Feb | Xue | C.X.Xue et al. JCICS, 2004, 44, 1693 |
| 335 | 13-Feb | Shaik | E.F.Aziz, …, Eberhardt, JCP, 2006, 124, 114502 |
| 336 | 02-Mar | Hembury | (a) C Desgranges and J Delhommelle, JACS, 2006, 128, 15104 |
| (b) P Jonkheijm,… Meijer, Science, 2006, 313, 80 | |||
| 337 | 23-Feb | Harding | M.Namazian and S. Halvani, J.Chem.Thermodyn. 2006, 38, 1495 |
| 338 | 08-Mar | Handley | Masia, Probst, Rey, JCP, 2005, 123, 164505 |
| 339 | 14-Mar | PLA | Kawahara and Uchimaru, Eur.J.Org.Chem., 2003, 2577 |
| 340 | 23-Mar | Porter | Cammarata, Kazarian, Salter, Welton, PCCP, 3, 5192 |
| 341 | 30-Mar | Xue | T.Steiner, Angew.Chem.Int.Ed., 2002, 41, 48 PART I |
| 342 | 19-Apr | Carlos Solano | Salmon, Birss, Ruedenberg |
| 343 | 27-Apr | Shaik | Volkov, King, Coppens, JCTC, 2006, 2, 81 |
| 344 | 04-May | Handley | Behler, Parrinello, Phys.Rev.Lett., 2007, 98, 146401 |
| 345 | 10-May | PLA | Hunt, Kirchner, Welton, Chem. A Eur.J., 2006, 12, 6762 |
| 346 | 17-May | Porter | Wagner, Mitas, JCP, 2007, 126, 034105 |
| 347 | 04-Jun | Shaik | Kaminski, Stern, Berne, Friesner, JPC, 2004, 108, 621 |
| 348 | 30-Mar | Xue | T.Steiner, Angew.Chem.Int.Ed., 2002, 41, 48 PART II |
| 349 | 08-Jun | Harding | Relational datbases, lecture |
| 350 | 15-Jun | Handley | (a) Radial basis functions, K-means and hierarchical clustering, lecture |
| (b) Luan et al. Pharma. Research, 2005, 22, 1454. | |||
| 351 | 22-Jun | N Colaco | Elking, Darden and Woods, J.Comput.Chem., 2007, 28, 1261 |
| 352 | 29-Jun | PLA | Hoefinger and Wendland, Int.J.Quant.Chem., 2002, 86, 199 |
| 353 | 13-Jul | Porter | Alavi, Thompson, JCP, 2005, 122, 154704 |
| 354 | 20-Jul | Xue | Raub, Marian, J.Comput.Chem., 2007, 28, 1503 |
| 355 | 26-Jul | Shaik | Bukowski, Szalewicz, Groenenboom, vd Avoird, Science, 2007, 315, 1249 |
| 356 | 03-Aug | Harding | Jelfs, Ertl, Selzer, J.Chem.Inf.Model, 2007, 47, 450 |
| 357 | 08-Aug | Darley | Presentation on own work at GSK |
| 358 | 17-Aug | Handley | (a) Rasmussen, Ren, Ponder, Jensen, Int.J.Quant.Chem., 2007, 107, 1390. |
| (b) Ren Ponder, J.Comp.Chem., 2002, 213, 1497 (AMOEBA) | |||
| 359 | 24-Aug | PLA | (a) Manzhos, Wang, Dawes, Carrington, JPCA, 2006, 110, 5295 |
| (b) Maisuradze, Thompson, JPCA, 107, 7118 | |||
| 360 | 17-Sep | Porter | Kelkar and Maginn, J.Phys.Chem.B, 2007, 111, 4867 |
| 361 | 22-Sep | Xue | Sponer et al., J.Phys.Chem. B, 2005, 18680 |
| 362 | 28-Sep | Harding | Leonard and Roy, QSAR Com.Sci, 2006, 235 |
| 363 | 05-Oct | Shaik | Powerpoint on Point Charges versus Multipole Moments |
| 364 | 12-Oct | PLA | Pendas et al., Chem. Eur.J, 2007, 0000 [bond paths as priv exch channels] |
| 365 | 19-Oct | Handley | Latino et al. Int.J.Quant.Chem., 2007, 107, 2120. |
| 366 | 25-Oct | Darley | Palmo,.., S.Krimm, Chem.Phys.Lett, 2006, 429, 628 |
| 367 | 31-Oct | Xue | Riley and Hobza, J.Phys.Chem. A, 2007, 111, 8257 |
| 368 | 09-Nov | Shaik | Price et al., Molec.Simul., 2006, 32, 985 |
| 369 | 16-Nov | Harding | Esteki et al. (QTMS), Chem.Biol.Drug.Des, 2007, 70, 413 |
| 370 | 23-Nov | PLA | Tsuzuki et al. (+ Uchimaru), JACS, 2002, 124, 104 |
| 371 | 30-Nov | Handley | Piquemal, J.Phys.Chem.A , 2007, 111, 8170 |
| 372 | 07-Dec | Darley | Rasmussen, et al. Int.J.Quant.Chem.,2007, 107, 1390 (2nd time) |
| 373 | 13-Dec | Kunal Roy | Furusjo, Svenson, Rahmberg, Andersson, Chemosphere, 2006, 63, 99 |
| 374 | 19-Dec | Shaik | Hofmann, Kuleshova, D’Aguanno, Chem.Phys.Lett., 2007, 448, 138 |
2006
| No | Date | Presenter | Publication |
| 297 | 20-Jan | M.Rafat | Volkov, Koritsanszky, Coppens, CPL, 2004, 391, 170 |
| 298 | 25-Jan | Simon | Tafeit et al., J.of Molec.Graphics, 1996, 14, 12 |
| 299 | 02-Feb | Chris | Chialvo and Cummings, J.Phys.Chem., 1996, 100, 1309 |
| 300 | 09-Feb | Devereux | Lamarche, Platts, Hersey, JCICS, 2004, 44, 848 |
| 301 | 16-Feb | Nakul | Chapter 1 of his thesis |
| 302 | 23-Feb | PLAP | “Introduction to Computational Chem.” Jensen, Chapter 2 |
| 303 | 06-Mar | Tox | Kern and Frenkel, JCP, 2003, 118, 9882 |
| 304 | 09-Mar | Darley | Pophristic and Goodman, Nature, 2001, 411, 565 |
| 305 | 16-Mar | Majeed | Spackman, CPL, 2006, 418, 158 |
| 306 | 23-Mar | Rafat | Donchev, Ozrin … Tarasov, PNAS, 2005, 102, p.7829 |
| 307 | 30-Mar | Houlding | Commentary + Review on the use of AI in pot.fnc design by S Houlding |
| 308 | 05-May | Chris | Tribello and Slater, “Proton Ordering Energetics in Ice Phases”, preprint |
| 309 | 12-May | Henchman | Chang, Potter, Gilson, J.Phys.Chem.B, 2003, 107, 1048 |
| 310 | 18-May | Devereux | Cheeseright… Vinter, J.Chem.Inf.Model (JCIM), 2006, 46, 665 |
| 311 | 26-May | PLA | Wu, Liu, Huang and Wang, PCCP, 2005, 7, 2771 |
| 312 | 02-Jun | Tox | Koenig, Roth, Mecke, Phys.Rev.Lett.,2004, 93, 160601 |
| 313 | 09-Jun | Darley | Sorin and Pande, J.Comp.Chem., 2005, 26, 682 |
| 314 (pi) | 16-Jun | Majeed | Liu, Huang and Wang, J.Phys.Chem., 2004, 108, 12978 |
| 315 | 23-Jun | Rafat | Michel’s own Simplex Algorithm (preprint) |
| 316 | 03-Jul | Houlding | Chapter 1 from book on Genetic Algorithms by DE Goldberg |
| 317 | 06-Jul | Chris | Fanourgakis and Xantheas, J.Phys.Chem.A, 2006, 110, 4100 |
| 318 | 17-Jul | Devereux | Zhurova, Matta, … Pinkerton, JACS, 2006,128, 8849 |
| 319 | 22-Sep | PLA | Hamad, … Catlow, …Price, J.Phys.Chem, 2006, 110, 3323. |
| 320 | 29-Sep | Majeed | Becke and Johnson, J.Chem.Phys., 2005, 123, 154101 |
| 321 | 06-Oct | PLA | Zahn, Phys.Rev.Lett., 2004, 92, 040801 |
| 322 | 13-Oct | Devereux | Talk on Bio-isosterism (dry run UK-QSAR) |
| 323 | 10-Oct | Chris | Patel and Brooks III, Molec.Simul., 2006, 32, 231 |
| 324 | 27-Oct | Darley | Morozov, .. .Baker, PNAS, 2004, 101, 6946 |
| 325 | 03-Nov | Andrew | Youngs, Del Popolo and Kohanoff, J.Phys.Chem. 2006, 110, 5697. |
| 326 | 10-Nov | Chunxia | Jurecka, Sponer, Cerny, Hobza, PCCP, 2006, 8, 1985 |
| 327 | 17-Nov | Majeed | Becke, Johnson, JCP, 2006, 124, 014104 |
| 328 | 27-Nov | Alex | Sasaki, Fellers, Colvin, Mutation Research, 2002, 506, 79 |
| 329 | 08-Dec | Slimane Doudou | Gervasio, Laio and Parrinello, JACS, 2005, 127, 2600 |
| 330 | 15-Dec | PLA | Williams and Stone, JCP, 2003, 119, 4620 |
2005
| No | Date | Presenter | Publication |
| 297 | 20-Jan | M.Rafat | Volkov, Koritsanszky, Coppens, CPL, 2004, 391, 170 |
| 298 | 25-Jan | Simon | Tafeit et al., J.of Molec.Graphics, 1996, 14, 12 |
| 299 | 02-Feb | Chris | Chialvo and Cummings, J.Phys.Chem., 1996, 100, 1309 |
| 300 | 09-Feb | Devereux | Lamarche, Platts, Hersey, JCICS, 2004, 44, 848 |
| 301 | 16-Feb | Nakul | Chapter 1 of his thesis |
| 302 | 23-Feb | PLAP | “Introduction to Computational Chem.” Jensen, Chapter 2 |
| 303 | 06-Mar | Tox | Kern and Frenkel, JCP, 2003, 118, 9882 |
| 304 | 09-Mar | Darley | Pophristic and Goodman, Nature, 2001, 411, 565 |
| 305 | 16-Mar | Majeed | Spackman, CPL, 2006, 418, 158 |
| 306 | 23-Mar | Rafat | Donchev, Ozrin … Tarasov, PNAS, 2005, 102, p.7829 |
| 307 | 30-Mar | Houlding | Commentary + Review on the use of AI in pot.fnc design by S Houlding |
| 308 | 05-May | Chris | Tribello and Slater, “Proton Ordering Energetics in Ice Phases”, preprint |
| 309 | 12-May | Henchman | Chang, Potter, Gilson, J.Phys.Chem.B, 2003, 107, 1048 |
| 310 | 18-May | Devereux | Cheeseright… Vinter, J.Chem.Inf.Model (JCIM), 2006, 46, 665 |
| 311 | 26-May | PLA | Wu, Liu, Huang and Wang, PCCP, 2005, 7, 2771 |
| 312 | 02-Jun | Tox | Koenig, Roth, Mecke, Phys.Rev.Lett.,2004, 93, 160601 |
| 313 | 09-Jun | Darley | Sorin and Pande, J.Comp.Chem., 2005, 26, 682 |
| 314 (pi) | 16-Jun | Majeed | Liu, Huang and Wang, J.Phys.Chem., 2004, 108, 12978 |
| 315 | 23-Jun | Rafat | Michel’s own Simplex Algorithm (preprint) |
| 316 | 03-Jul | Houlding | Chapter 1 from book on Genetic Algorithms by DE Goldberg |
| 317 | 06-Jul | Chris | Fanourgakis and Xantheas, J.Phys.Chem.A, 2006, 110, 4100 |
| 318 | 17-Jul | Devereux | Zhurova, Matta, … Pinkerton, JACS, 2006,128, 8849 |
| 319 | 22-Sep | PLA | Hamad, … Catlow, …Price, J.Phys.Chem, 2006, 110, 3323. |
| 320 | 29-Sep | Majeed | Becke and Johnson, J.Chem.Phys., 2005, 123, 154101 |
| 321 | 06-Oct | PLA | Zahn, Phys.Rev.Lett., 2004, 92, 040801 |
| 322 | 13-Oct | Devereux | Talk on Bio-isosterism (dry run UK-QSAR) |
| 323 | 10-Oct | Chris | Patel and Brooks III, Molec.Simul., 2006, 32, 231 |
| 324 | 27-Oct | Darley | Morozov, .. .Baker, PNAS, 2004, 101, 6946 |
| 325 | 03-Nov | Andrew | Youngs, Del Popolo and Kohanoff, J.Phys.Chem. 2006, 110, 5697. |
| 326 | 10-Nov | Chunxia | Jurecka, Sponer, Cerny, Hobza, PCCP, 2006, 8, 1985 |
| 327 | 17-Nov | Majeed | Becke, Johnson, JCP, 2006, 124, 014104 |
| 328 | 27-Nov | Alex | Sasaki, Fellers, Colvin, Mutation Research, 2002, 506, 79 |
| 329 | 08-Dec | Slimane Doudou | Gervasio, Laio and Parrinello, JACS, 2005, 127, 2600 |
| 330 | 15-Dec | PLA | Williams and Stone, JCP, 2003, 119, 4620 |
2004
| No | Date | Who | Reference |
| 216 | 16-Jan | Houlding | Mahoney and Jorgensen, 2000 |
| 217 | 23-Jan | Nakul | Espinosa-Garcia, 2004 |
| 218 | 30-Jan | Radhika | Tarazona, 1995 |
| 219 | 04-Feb | PLA | Jedlovszky and Vallauri, 1997 |
| 220 | 13-Feb | Rafat | Sagui, Pedersen and Darden, 2004 |
| 221 | 19-Feb | Houlding | MC methods, part II, (Chapter 8 , Leach) |
| 222 | 26-Feb | Cowley | Knapp-Mohammady,…, Suhai, 1999 |
| 223 | 05-Mar | Devereux | Beusen,…, Dammkoehler, 1996 |
| 224 | 12-Mar | Nakul | Sun and Liu, 2004 |
| 225 | 19-Mar | PLA | Cho, No and Scheraga, 2002 |
| 226 | 25-Mar | Rafat | White, Johnson, Gill and Head-Gordon, 1994 |
| 227 | 16-Apr | Houlding | Della Valle and Gazzillo, 1999 |
| 228 | 23-Apr | Olivier | Maple et al. QMFF JCC 1996 |
| 229 | 30-Apr | Nakul | Foti, DiLabio and Ingold |
| 230 | 07-May | PLA | Dixon and Kollman |
| 231 | 14-May | Rafat | Volkov and Coppens |
| 232 | 21-May | Houlding | Hodges and Wheatley |
| 233 | 28-May | Olivier | Gillespie |
| 234 | 11-Jun | Devereux | Matta |
| 235 | 18-Jun | Nakul | Coote |
| 236 | 25-Jun | PLA | Platts and Laidig |
| 237 | 02-Jul | Rafat | Gavezzotti |
| 238 | 23-Jul | Olivier | Cerjan and Miller |
| 239 | 29-Jul | Houlding | Leach (book) |
| 240 | 06-Aug | Devereux | Matta and Hernandez-Trujillo |
| 241 | 13-Aug | Nakul | Rozas, Alkorta and Elguero |
| 242 | 03-Sep | Rafat | Exner and Mezey, 2002 (again!) |
| 243 | 17-Sep | PLA | Rick&Stuart Polariz..(book chapter, Rev.Comp.Chem., 2002) |
| 244 | 24-Sep | Houlding | Gassner, Probst, Lauenstein, Hermansson, 1998 |
| 245 | 05-Oct | Olivier | Mitchel and Price, 2000 |
| 246 | 14-Oct | Devereux | Rico, Lopez, Ramirez, 2004 (double act) |
| 247 | 22-Oct | Nakul | Olivella, Anglada, Sole, Bofill, Chem.Eur.J., 2004 |
| 248 | 28-Oct | PLA | Fradera, Duran, Mestres, JCC, 2000 |
| 249 | 05-Nov | Rafat | Costales, Blanco, Pendas, Mori-Sanchez, Luana. |
| 250 | 18-Nov | Houlding | Blank,…, Doren, NN and PES (1995, first!!) |
| 251 | 02-Dec | Olivier | Iwaoka and Tomoda, SAAP, 2003 |
| 252 | 25-Nov | Schroeder | Lecture on NEXAFS (Powerpoint) |
| 253 | 10-Dec | Leo Lue | Caillol and Levesque, 4D vs Ewald, 1991 |
| 254 | 17-Dec | Tox | Wilding, 2001 |
2003
| No | Date | who | reference |
| 178 | 10-Jan | Nakul | Wright, Johnson and Dilabio, 2001 |
| 179 | 17-Jan | PLA | So and Karplus, 1997 |
| 180 | 24-Jan | Rafat | Vila and Mosquera, 2001 |
| 181 | 31-Jan | Smith | Burt, Richards, Huxley, 1990 |
| 182 | 07-Feb | Usman | Gross and Seybold, 2001 |
| 183 | 14-Feb | Devereux | Exner and Mezey, 2002 |
| 184 | 24-Feb | Nakul | Nagaoka, Kuranaka,…,Mukai, 1992 |
| 185 | 28-Feb | PLA | Marcus, 1993 |
| 186 | 14-Mar | Rafat | Bouhmadia, …, Becker, 2002 |
| 187 | 04-Apr | Smith | Luke, 2003 |
| 188 | 11-Apr | Usman | Kubinyi, 2003 |
| 189 | 17-Apr | Devereux | Staeb, Epema, van Duijn,…, 2003 |
| 190 | 24-Apr | PLA | Chirlian and Francl, 2000 |
| 191 | 30-Apr | Nakul | Vila and Mosquera, 2003 |
| 192 | 30-May | Rafat | Hunter and Saunders, 1990 |
| 193 | 20-Jun | Smith | Gallegos, Robert, Girones and Carbo-Dorca, 2001 |
| 194 | 25-Jun | Usman | So and Karplus, 1996 |
| 195 | july? | Radhika | Zhou, Berne and Germain, 2001 |
| 196 | 11-Jul | Devereux | Ertl, 2003 |
| 197 | 18-Jul | Nakul | van Acker, Koymans and Bast, 1993 |
| 198 | 25-Jul | PLA | Bultinck et al., 2002 |
| 199 | 08-Aug | Rafat | Winn, Ferenczy and Reynolds, 1997 |
| 200 | 15-Aug | Smith | Liu, Cheng,… , Guo, 2002 |
| 201 | 29-Aug | Usman | Livingstone and Manallack, 2003 |
| 202 | 03-Sep | Nakul | Brinck, Haeberlein and Jonsson, 1997 |
| 203 | 19-Sep | Radhika | Tetko, Livingstone and Luik, 1995 |
| 204 | 26-Sep | PLA | Kohn-Sham approach from Koch and Holthausen, 2000 |
| 205 | 03-Oct | Rafat | Electron density and hole functions Koch and Holthausen, 2000 |
| 206 | 09-Oct | Nakul | Chen and Gasteiger, 1997 |
| 207 | 15-Oct | Radhika | Baranyai, 2000 |
| 208 | 22-Oct | Devereux | Lamarche and Platts |
| 209 | 30-Oct | PLA | MD (Chapter 6, Leach) |
| 210 | 14-Nov | Rafat | Whitehead, Breneman, Sukumar and Ryan, 2003 |
| 211 | 21-Nov | Houlding | Computer simulation methods (Chapter 6, Leach) |
| 212 | 25-Nov | Nakul | Korth, deHeer and Mulder, 2002 |
| 213 | 04-Dec | Radhika | Sen and Nilsson, 1999 |
| 214 | 11-Dec | PLA | MC methods (Chapter7, Leach) |
| 215 | 19-Dec | Rafat | Magela e Silva, Acioli and Pedroza, 1997. |
2002
| No | date | who | reference |
| 148 | 18-Jan | PLA | Pacios, L. F. and P. C. Gomez (2001). “Atomic Charges in conformers of gaseous glycine.”J.of Mol.Struct.(Theochem) 544: 237-251. |
| 149 | 27-Jan | Smith | Matta, C. F. (2001). “Theoretical Reconstruction of the Electron Density of Large Molecules from fragments determined as proper open quantum systems: the properties of the pripavine PEO, enkephalins and morphine.” J.Phys.Chem.A 105: 11088-11101. |
| 150 | 01-Feb | Usman | Alsberg, B. K., N. Marchand-Geneste, et al. (2001). “Modeling quantitative structure-property relationships in calculated reaction |
| 151 | 08-Feb | NOJ | Fuentealba, P. (1998). “A Modified Version of the Electron Localisation Function(ELF).” Int.J.of Quan. Chem. 69: 559-565. |
| 152 | 15-Feb | PLA | Cramer, R. D. (1998). “Comparative Molecular Field Analysis(CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins.” J. Am. Chem. Soc. 110: 5959-5967. |
| 153 | 07-Mar | Devereux | Burnham, C. J. and S. S. Xantheas (2002). “Development of transferable interaction models for water. III. Reparametrization of an all-atom polarizable rigid model (TTM2-R) from first principles.” J.Chem.Phys. 116(4): 1500-1510. |
| 154 | 15-Mar | Smith | deGregorio, C., L. B. Kier, et al. (1998). “QSAR modeling with the electrotopological states indices: corticosteroids.” J.of Comp.-Aided Mol. Design 12: 557-561. |
| 155 | 20-Mar | Usman | Basak, S. C., G. D. Grunwald, et al. (2000). “Use of Statistical and Neural Net Approaches in Predicting Toxicity of Chemicals.” J.Chem.Inf.Comput.Sci 40: 885-890. |
| 156 | 05-Apr | NOJ | Ugi, I., J. Bauer, et al. (1979). “New Applications of Computers in Chemistry.” Angew. Chem. Int. Ed. Engl. 18: 111-123. |
| 157 | 12-Apr | Liem | Jedlovszky, P. and R. Vallauri (1997). “Computer simulations of liquid HF by a newly developed polarizable potential model.” J.Chem.Phys. 107(23): 10166-10176. |
| 158 | ?? | ||
| 159 | 26-Apr | Smith | Platts, J. A. and S. T. Howard (1997). “C-H center dot center dot center dot C hydrogen bonding involving ylides.” J.Chem.Soc.-Perkin Trans. 2(11): 2241-2248. |
| 160 | 03-May | Usman | Hasegawa, K., Y. Miyashita, et al. (1997). “GA strategy for variable selection in QSAR studies: GA-based PLS analysis of Calcium Channel Antagonists.” J.Chem.Inf.Comput.Sci 97: 306-310. |
| 161 | 10-May | NOJ | (Bader, Gillespie et al. 1998) |
| 162 | 21-May | PLA | Sullivan, J. J., A. D. Jones, et al. (2000). “QSAR treatment of electronic substituent effects using frontier orbital theory and topological parameters.” J.Chem.Inf.Comput.Sci 40: 1113-1127. |
| 163 | 12-Jun | Liem | Mahoney, M. W. and W. L. Jorgensen (2001). “Diffusion Constant of the TIP5P model of liquid water.” J.Chem.Phys. 114: 363-366. |
| 164 | 05-Jul | Smith | Pires, J. R., C. Saito, et al. (2001). “Investigation of 5-nitrofuran derivatives: synthesis, antibacterial activity, and quantitative structure-activity relationships.” J.Med.Chem. 44: 3673-3681. |
| 165 | 19-Jul | Usman | Xu, L., J.-A. Yang, et al. (2002). “Effective descriptions of molecular structures and the quantitative structure-activity relationship studies.” J.Chem.Inf.Comput.Sci 42: 602-606 |
| 166 | 26-Jul | Devereux | Sidhu, K. S., J. M. Goodfellow, et al. (1999). “Effect of molecular shape and electrostatic interactions on the water layer around polar and apolar groups in solution.” J.Chem. Phys.110: 7943-7950. |
| 167 | 01-Aug | PLA | Jedlovszky, P. and R. Vallauri (1997). “Computer simulations of liquid HF by a newly developed polarizable potential model.” J.Chem.Phys. 107(23): 10166-10176. |
| 168 | 27-Aug | Rafat | Nakumura, S., D. Kyono, et al. (2002). “New Mthod for Parallel Computation of Hessian Matrix of Conformational Energy Function in Internal Coordinates.” J.of. Comp.Chem. 23: 463-469. |
| 169 | 02-Sep | Smith | Thornber, C. W. (1979). “Isosterism and Molecular modification in Drug Design.” Chem. Soc. Rev. 8: 563-580. |
| 170 | 17-Sep | Usman | Janne, K., J. Pettersen, et al. (2001). “Hierarchical principal component analysis (PCA) and projection to latent structure (PLS) technique on spectroscopic data as a data pretreatment for calibration.” J.of Chemometrics 15: 203-213. |
| 171 | 01-Oct | PLA | Grana et al. ms |
| 172 | 21-Oct | Nakul | Lundqvist, M. J. and L. A. Eriksson (2000). “HYdroxyl Radical Reactions with Phenol as a model for generation of biologically reactive tyrosyl radicals.” J.Phys.Chem.B 104: 848-855. |
| 173 | 31-Oct | PLA | Patani, G. A. and E. J. LaVoie (1996). “Bioisosterism: A rational approach in drug design.”Chem.Rev. 96(8): 3147-3176. |
| 174 | 18-Nov | Rafat | Grembecka, J., P. Kedzierski, et al. (2001). “Electrostatic Models of Inhibitory Activity.” Int.J.of Quan. Chem. 83: 180-192. |
| 175 | 05-Dec | Smith | Maw, H. H. and L. H. Hall (2001). “E-state modeling of corticosteroids binding affinity validation of model for small data set.” J.Chem.Inf.Comput.Sci 41: 1248-1254. |
| 176 | 17-Dec | Usman | Eriksson, L. A., R. Berglind, et al. (1994). “A multivariate quantitative structure-activity relationship for corrosive carboxylic acids.” Chem.&Intell.Lab.Systems 23: 235-245. |
| 177 | 20-Dec | Devereux | Green, M. E. (2002). “Partially Cahrged H5O2 as a chemical switch: a bond order and atoms in Molecules study of hydrogen bonding determined by surrounding groups.” J.Phys.Chem.A106: 11221-11226. |
2001
| No | date | who | Publication |
| 107 | 12/1 | NOJ | Fuentealba, P. and A. Savin (2000). “Electronic Structure and Bonding of the Ground State of Alkaline-Earth-Metal Monoxides and Carbides.” J. Phys. Chem.A 104: 10882-10886. |
| 108 | 19/1 | PLA | Sponer, J., J. Leszczynski, et al. (1996). “Structures and Energies of Hydrogen-Bonded DNA Base Pairs. A Nonempirical Study with Inclusion of Electron Correlation.” J. Phys.Chem. 100: 1965-1974. |
| 109 | 26/1 | Laurent | Freitag, M. A., M. S. Gordon, et al. (2000). “Evaluation of Charge Penetration between Distributed Multipolar Expansions.” J.Chem.Phys. 112: 7300-7306. |
| 110 | 1/2 | Paul | Leo, A. J. (1998). Octanol/Water Partition Coefficients. Encyclo. of Comp.Chem., Wiley: 1960-1968. |
| 111 | 9/2 | Usman | Kubinyi, H. (1998). Comparative Molecular Field Analysis (CoMFA). Encycl. of Comp.Chem. P. v. R. Schleyer, Wiley. |
| 112 | 16/2 | NOJ | Cioslowski, J. and G. H. Liu (1999). “Topology of electron-electron interactions in atoms and molecules. II. The correlation cage.” J. Chem. Phys. 110(4): 1882-1887. |
| 113 | 23/2 | PLA | Cioslowski, J. (1998). Electronic Wavefunctions Analysis. Encycl. of Comp.Chem. P. Schleyer. Chichester, Wiley. 2: 892-905. |
| 114 | 2/3 | Laurent | Maccallum, P. H., R. Poet, et al. (1995). “Coulombic Interactions Between Partially Charged Main-chain Atoms Not Hydrogen-bonded to Each Other….” J.Mol.Biol. 248: 361-373. |
| 115 | 8/3 | Paul | Alsberg, B. K., N. Marchand-Geneste, et al. (2000). “A new 3D molecular representation using quantum topology with application to structure-property relationships.” Chemometrics and Intell. Lab Syst. 54: 75 -91. |
| 116 | 16/3 | Usman | Datta, D. and D. Majumbar (1991). “Steric Effects of Alkyl Groups : A Cone Angle Approach.”J.Phys.Org.Chem. 4: 611-617. |
| 117 | 23/3 | NOJ | Krokidis, X., S. Noury, et al. (1997). “Characterization of Elementary Chemical Processes by Catastrophe Theory.” J.Phys.Chem. A 101: 7277-7282. |
| 118 | 30/3 | PLA | Mitchell, J. B. O., C. L. Nandi, et al. (1993). “Amino/aromatic Interactions.” Nature 366: 413. |
| 118’ | 30/3 | PLA | Mitchell, J. B. O., C. L. Nandi, et al. (1993). “A comparison of Three Theoretical Approaches to the Study od Side-Chain Interactions in Proteins.” J.Chem. Soc., Faraday Trans 89(15): 2619-2630. |
| 119 | 6/4 | Laurent | Uchimaru, T., J. Korchowiec, et al. (2000). “Importance of Secondary Electrostatic Interactions in Hydrogen-Bonding Complexes: an Investigation Using the Self-Consistent Charge and Configuration Method for Subsystems.” Chem. Phys. Lett. 318: 203-209. |
| 120 | 6/4 | Laurent | Jorgensen, W. L. and J. Pranata (1990). “Importance of Secondary Interactions in Triply Hydrogen Bonded Complexes: Guanine-Cytosine vs Uracil-2,6-Diaminopyridine.” J.Am.Chem. Soc. 112: 2008-2010. |
| 121 | 20/4 | Paul | Holder, A. J. (1998). AM1. Encycl. of Comp.Chem. P. v. R. Schleyer, Wiley. 1: 8-11. |
| 122 | 27/4 | Usman | de Mello, C. A. R. D., B. da Silva J, et al. (2000). “Quantitative Structure-Odor Relationships of Aliphatic Esters Using topological Indices.” J.Agric.Food.Chem. 48: 3517-3521. |
| 123 | 4/5 | NOJ | Molina, J., J. A. Dobabdo, et al. (2001). “Recognizing a Triple Bond between Main Group Atoms.”Theor.Chem.Accts 105: 365-373. |
| 124 | 12/5 | PLA | Patrick, G. L. (1995). An Introduction to Medicinal Chemistry. Oxford, Oxford Univ. Press., Ch.9 |
| 125 | 18/5 | Laurent | Guerra, C. F., F. M. Bickelhaupt, et al. (1999). “The Nature of teh Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance.” Chem.Eur.J. 5(12): 3581-3594. |
| 126 | 25/5 | Paul | Tuppurainen, K. and S. Lotjonen (1993). “On the Mutagenicity of MX Compounds.” Mutation Research 287: 235-241. |
| 127 | 31/5 | Usman | Zhang, L., H. Gao, et al. (1998). “Molecular Orbital Parameters and comparative QSAR in the analysis of phenol toxicity to leukemia cells.” J.Chem.Soc., Perkin Trans. 2: 2553-2556. |
| 128 | 8/6 | NOJ | Xie, Y., R. S. Grev, et al. (1998). “The Nature of the Gallium-gallium Triple Bond.” J.Am.Chem.Soc.120: 3773-3780. |
| 129 | 15/6 | PLA | Wheatley, R. J. and S. L. Price (1990). “An Overlap Model for Estimating the Anisotropy of Repulsion.” Molec.Phys. 69(3): 507-533. |
| 130 | 22/6 | Laurent | Stone, A. J. (1993). “Computation of Charge-Transfer Energies by Perturbation Theory.”Chem.Phys.Lett. 211: 101-109. |
| 131 | 2/7 | Paul | Zhou, Y.-X., L. Xu, et al. (1999). “A QSAR study of the anitallergic actvities of substituted benzamides and their structures.” Chem.&Intell.Lab.Systems 45: 95-100. |
| 132 | 6/7 | Usman | Viswanadhan, V. N., G. A. Mueller, et al. “Comparsion of a Neural Net-Based QSAR Algorithm (PCANN) with Hologram- Multiple Linear Regression-Based QSAR Approaches : Application for 1,4-Dihydropyridine-Based Calcium Channel Antagonists.” J.Chem.Inf.Comput.Sci 41(3): 505-511. |
| 133 | 17/8 | NOJ | Power, P. P. (1998). “Homonuclear Multiple Bonding in Heavier Main Group Elements.” J.Chem. Soc., Dalton. Trans.: 2939-2951. |
| 134 | 24/8 | PLA | Stone, A. J. (1996). The Theory of Intermolecular Forces. Oxford, GB, Clarendon, parts of Chs .4&6 |
| 135 | 31/8 | Paul | Platts, J. A. (2000). “Theoretical Prediction of Hydrogen Bond Basicity.” Phys.Chem.Chem.Phys. 2: 3115-3120. |
| 136 | 7/9 | Usman | Buchwald, P. and N. Bodor (1999). “Quantitative Structure-Metabolism Relationships : Steric and Nonsteric Effects in the Enzymatic Hydrolysis of Noncongener Carboxylic Esters.” J.Med.Chem. 42: 5160-5168. |
| 137 | 14/9 | NOJ | Silberbach, H. (1991). “The electron density and chemical bonding: A reinvestigation of Berlin’s theorem.” J. Chem. Phys. 94: 2977-2985. |
| 138 | 23/9 | PLA | Karelson, M., V. S. Lobanov, et al. (1996). “Quantum-Chemical Descriptors in QSAR/QSPR Studies.” Chem.Rev. 96: 1027-1043. |
| 139 | 2/10 | Paul | Tuppurainen, K. and S. Lotjonen (1993). “On the Mutagenicity of MX Compounds.” Mutation Research 287: 235-241. |
| 140 | 26/10 | NOJ | Gruetzmacher, H. and T. F. Faessler (2000). “Topographical Analyses of Homonuclear Multiple Bonds between Main Group Elements.” Chem.Eur.J. 6: 2317-2325. |
| 141 | 3/11 | Usman | Amat, L., E. Besalu, et al. (2001). “Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.” J.Chem.Inf.Comput.Sci 41: 978-991. |
| 142 | 8/11 | PLA | Clary, D. C., D. M. Benoit, et al. (2000). “H-densities : A new Concept for Hydrated Molecules.” Accts of Chem. Research 33(7): 441-447. |
| 143 | 16/11 | Paul | Reynolds, C. H. (1995). “Estimating Lipophilicity Using GB/SA Continuum Solvation Model: A Direct Method for Computing Partition Coefficients.” J.Chem.Inf.Comput.Sci 35: 738-742. |
| 144 | 23/11 | Usman | Hirota, M., K. Sakakibara, et al. (2001). “Evaluation of the steric substituent effect by Omega_S: reinvestigation of the reaction dependency of the steric substituent constant.” J.of.Phys.Org.Chem.14: 788-793. |
| 145 | 30/11 | NOJ | Chapter 5 of his thesis “Solvation Effects” |
| 146 | 7/12 | James | Gillespie, R. J., I. Bytheway, et al. (1994). “Trigonal Bipyramidal and Related Molecules of the Main-Group Elements – Investigation of Apparent Exceptions to the Vsepr Model Through the Analysis of the Laplacian of the Electron-Density.” Inorganic Chemistry 33(10): 2115-2121. |
| 147 | 7/12 | Michael | van Mourik, T., D. M. Benoit, et al. (2000). “Ab initio and diffusion Monte Carlo study of urcail-water, thymine-water, cytosine-water and cytosine-(water)2.” Phys.Chem.Chem.Phys. 2: 1281-1290. |
2000
| No | date | who | Publication |
| 69 | 21-Jan | Sean | Wold, S., M. Sjostrom, et al. (1998). Partial Least Squares Projections to Latent Structures (PLS) in Chemistry. Encycl.of comput. chem. P. von Rague Schleyer. New York, Wiley: 2006 – 2021. |
| 70 | 04-Feb | PLA | Jeziorski, B. and K. Szalewicz (1998). Intermolecular Interactions by Perturbation Theory.Encyclopedia of Computational Chemistry. P. v. R. Schleyer, Wiley. 2: 1376-2021. |
| 71 | 10-Feb | Fiona | Batista, E. R., S. S. Xantheas, et al. (1999). “Multipole Moments of Water Molecules in Clusters and Ice Ih from first principles.” J.Chem.Phys. 111(13): 6011-6015. |
| 72 | 24-Feb | Danil | Hobza, P. and J. Sponer (1999). “Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical ab Initio Calculations.” Chem. Rev. 99: 3247-3276. |
| 73 | 17-Feb | Winter | Noeth, H., J. Knizek, et al. (1999). “Contribution to the Chemistry of Boron, 245. A boron-boron double bond in the dianions of tetra(amino)borates.” Eur.J.Inorg.Chem.: 1931-1937. |
| 74 | 02-Mar | Sean | Pendas, A. M. B. M. A. C. A. S. P. M. L. V. (1999). “Non-nuclear maxima of the electron density.” Physical Review Letters 83(10): 1930-1933. |
| 75 | 13-Mar | PLA | Haettig, C., G. Jansen, et al. (1997). “Intermolecular Interaction Energies by Topologically Partitioned Electric Properties. II Dispersion Energies in One-centre and multicentre multipole expansions.” Mol.Phys. 91(1): 145-160. |
| 76 | 17-Mar | Fiona | Faerman, C. H. and S. L. Price (1990). “A Transferable Distributed Multipole Model For the Electrostatic Interactions of Peptides and Amides.” J.Am.Chem. Soc. 112(12): 4915-4926. |
| 77 | 23-Mar | Winter | Wagner, M., N. J. R. Van Eikema Hommes, et al. (1995). “Lithioboranes. A Theoretical Study.”Inorg.Chem. 34(3): 607-614. |
| 78 | 22-Mar | Paul | Buchanan, M. (1999). “An end to Uncertainty.” New Scientist: 25-28. |
| 79 | 31-Mar | Sean | Amat, L., R. Carbo-Dorca, et al. (1999). “Simple linear QSAR models based on quantum similarity measures.” J. of Med. Chem. 42(25): 5169-5180. |
| 80 | 07-Apr | Danil | Fellers, R. S., D. Barsky, et al. (1999). “An ab Initio Study of DNA Base Pair Hydrogen Bonding: a Comparison of Plane-Wave versus Gaussian-Type Function Methods.” Chem. Phys.Lett. 312: 548-555. |
| 81 | 18-Apr | PLA | Cornell, W. D. and C. Chipot (1998). Charge Distribution Calculations: Alternative Approaches. Encycl. of Comp. Chem. P. v. R. Schleyer, Wiley. 1: 258-262. |
| 82 | 05-May | Fiona | Reed, A. E., R. B. Weinstock, et al. (1985). “Natural Population Analysis.” J.Chem.Phys. 83(2): 735-746. |
| 83 | 18-May | PLA | Kim, K. H. (1995). Comparative molecular field analysis (CoMFA). Molecular Similarity in Drug Design. P. M. Dean. London, Chapman and Hall. |
| 84 | 25-May | Sean | Silvi, B. and C. Gatti (2000). “Direct Space Representation of the Metallic Bond.”J.Phys.Chem.A 104: 947-953. |
| 85 | 30-May | Fiona | Woolley, R. G. (1978). “Must a Molecule have a Sshape ?” J.Am.Chem.Soc. 100(4): 1073-1078. |
| 86 | 15-Jun | Sean | Jenkins, S. and I. Morrison (2000). “The Chemical Character of the intermolecular bonds of seven phases of ice as revealed by ab initio calculation of electron densities.”Chem.Phys.Lett. 317: 97-102. |
| 87 | 30-Jun | Danil | Ayala, P. Y. and G. E. Scuseria (2000). “Atom Pair Partitioning of the Correlation Energy.”Chem.Phys.Lett. 322: 213-218. |
| 88 | 07-Jul | NOJ | Fuster, F. and B. Silvi (2000). “Determination of Protonation sites in bases from topological rules.” Chem. Phys. 252: 279-287. |
| 89 | 02-Aug | PLA | Nobeli, I. and S. L. Price (1999). “A non-empirical Intermolecular Potential for Oxalic Acid Crystal Structures.” J.Phys.Chem. A 103: 6448-6457. |
| 90 | 18-Aug | Fiona | Matta, C. F. and R. F. W. Bader (2000). “An Atoms-In-Molecules Study of the Genetically-Encoded Amino Acids: I.Effects of Conformation and of Tautomerization on Geometric, Atomic and Bond Properties.” Proteins:Structure, Function and Genetics 40: 310-329. |
| 91 | 24-Aug | Sean | Grimme, S. (1996). “Theoretical Bond and Strain Energies of Molecules Derived from Properties of the Charge Density at Bond Critical Points.” J.Am.Chem.Soc. 118: 1529-1534. |
| 92 | 08-Sep | NOJ | Schmider, H. L. and A. D. Becke (2000). “Chemical Content of the Kinetic Energy Density.”J.of Mol.Struct. (Theochem) 527: 51-61. |
| 93 | 15-Sep | PLA | Goodman, L., V. Pophristic, et al. (1999). “Origin of Methyl Internal Rotation Barriers.” Accts of Chem. Research 32(12): 983-993. |
| 94 | 22-Sep | Paul | Platts, J. A., S. T. Howard, et al. (1994). “Ab Initio Studies of Proton Sponges:1,8-Bis(dimethylamino)naphthalene.” J.Org.Chem. 59: 4647-4651. |
| 95 | 06-Oct | Sean | Bell, W., M. H. Block, et al. (1997). “Design, synthesis and evaluation of a novel series of spiroketals based on the structure of the antibacterial |
| 96 | 13-Oct | NOJ | Gillespie, R. J. (2000). “Improving our understanding of moelcular geometry and the VSEPR model through the ligand close-packing model and the analysis of electron density distributions.” Coord.Chem.Rev. 197: 51-69. |
| 97 | Miscounted/ no paper | ||
| 98 | 20-Oct | PLAl | Nishio, M., M. Hirota, et al. (??). The CH/pi Interaction. Evidence, Nature and Consequences, Wiley. , Chapter 3 |
| 99 | 27-Nov | Paul | Girones, X., L. Amat, et al. (2000). “Use of Electron-electron repulsion energy as a molecular descriptor in QSAR and QSPR studies.” J.of Comp.-Aided Molec. Design 14: 477-485. |
| 100 | 03-Nov | Usman | Kubinyi, H. (1998). Quantitative Structure-Activity Relationships in Drug Design. Encyclopedia of Computational Chemistry. P. v. R. Schleyer, Wiley: 2309-2320. |
| 101 | 09-Nov | Fiona | Murphy, L. R., T. L. Meek, et al. (2000). “Evaluation and Test of Pauling’s Electronegativity Scale.” J. of Phys.Chem. A 104: 5867-5871. |
| 102 | 17-Nov | NOJ | LLusar, R., A. Beltran, et al. (1999). “Topological Analysis of Electron Density in Depleted Homopolar Chemical Bonds.” J.Comp.Chem. 20(14): 1517-1526. |
| 103 | 24-Nov | PLA | Stone, A. J. and M. Alderton (1985). “Distributed Multipole Analysis. Methods and Applications.” Mol. Phys. 56: 1047-1064. |
| 104 | 01-Dec | Laurent | Buckingham, A. D. and P. W. Fowler (1985). “A model for the geometries of van der Waals complexes.” Can.J.Chem. 63: 2018-2025. |
| 105 | 07-Dec | Paul | Robinson, D. D., T. W. Barlow, et al. (1997). “The Utilization of Reduced Dimensional Representations of Molecular Structure for Rapid Molecular Similarity Calculations.”J.Chem.Inf.Comput.Sci 37: 943-950. |
| 106 | 13-Dec | Usman | (Jurs 1998) |
1999
| No | date | who | Publication |
| 36 | 08-Jan | Marc | Stone, A. J. (1985). “Distributed Polarizabilities.” Mol. Phys. 56: 1065-1082. |
| 37 | 14-Jan | Danil | Car, R. and M. Parrinello (1985). “Unified Approach for Molecular Dynamics and Density-Functional Theory.” Phys.Rev.Lett. 55(22): 2471-2474. |
| 38 | 28-Jan | Fiona | Chang, C. and R. F. W. Bader (1992). “Theoretical Construction of a Polypeptide.” J. of Phys. Chem.96(4): 1654-1662. |
| 39 | 04-Feb | Sean | Hansch, C. (1969). “A Quantitative Approach to Biochemical Structure-Activity Relationships.” Acc. Chem. Res. 2: 232-239. |
| 40 | 15-Feb | Marc | Gerratt, J. and I. M. Mills (1968). “Force Constants and Dipole-Moment Derivatives of Molecules from Perturbed Hartree-Fock Calculations.I.” J.Chem.Phys. 49(4): 1719-1729. |
| 41 | 17-Feb | Danil | Samanta, U., P. Chakrabati, et al. (1998). “Ab initio Study of Energetics of X-H…pi (X=N,O and C) Interactions Involving a Heteroaromatic Ring.” J.Phys.Chem.A 102: 8964-8969. |
| 42 | 13-Mar | Fiona | Angyan, J. G., E. Rosta, et al. (1999). “Covalent bond orders and atomic valences from correlated wavefunctions.” Chem.Phys.Lett. 299: 1-8. |
| 43 | 04-Mar | Sean | Rincon, L. and R. Almeida (1998). “On the Topology of teh Electron Charge Density at the Bond Critical Point of the Electron-Pair Bond.” J.Phys.Chem.A 102: 9244-9254. |
| 44 | 11-Mar | Danil | Koester, A. M., C. Koelle, et al. (1993). “Approximation of molecular electrostatic potentials.” J.of Chem.Phys. 99: 1224-1229. |
| 45 | 26-Mar | Marc | Munn, R. W. and M. M. Shabat (1993). “Calculation of linear and nonlinear optical reponse of model Langmuir-Blodgett films.” J.Chem.Phys. 99(12): 10059-10067. |
| 46 | 22-Apr | Sean | Bytheway, I., R. J. Gillespie, et al. (1995). “Core Distortions and Geometries of the Difluorides and Dihydrides of Ca, Sr, and Ba.” Inorg. Chem. 34(9): 2407-2414. |
| 47 | 07-May | Danil | Kohn, W. A. and L. J. Sham (1965). “Self-consistent equations including exchange and correlation effects.” Physical Review A 140: 1133-1138. |
| 48 | 07-May | Danil | Hohenberg, P. and W. Kohn (1964). “Inhomogeneous Electron Gas.” Phys. Rev.B 136: 864-871. |
| 49 | 14-May | Marc | Microscopic calculations of linear and quadratic optical response in Langmuir-Blodgett films, submitted. |
| 50 | 12-Jun | Fiona | Grana, A. M. and R. A. Mosquera (1999). “The transferability of the carbonyl group in aldehydes and ketones.” Journal of Chemical Physics 110(14): 6606-6616. |
| 51 | 19-Jun | Sean | Cioslowski, J. and T. Varnali (1999). “Systematic analysis of substituent effects. II. Charges and energies of atoms in fluorochloroethanes.” Int. J. of Quant.Chem. 72(4): 331-339. |
| 52 | 06-Jul | Danil | Gadre, S. R. and P. K. Bhadane (1998). “Complexes of ammonia with propane and cyclopropane: electrostatic guidelines for ab initio treatment.” Theoretical Chemistry Accounts 100(5-6): 300-306. |
| 53 | 09-Jul | Paul | Roepstorff, P. and J. Fohlman (1984). “Proposal for a Common Nomenclature for Sequence Ions in Mass Spectra of Peptides.” Biomed Mass Spectrometry 11(11): 601-601. |
| 54 | 09-Jul | PLA | Gillespie, R. J., E. A. Robinson, et al. (1998). “Bonding and geometry of OCF3-, ONF3, and related molecules in terms of the ligand close packing model.” Inorganic Chemistry 37(26): 6884-6889. |
| 55 | 17-Jul | Fiona | Stefanov, B. B. and J. Cioslowski (1996). “Variability of Shapes and Properties of Atoms in Molecules: A Case Study of the Carbonyl Oxygen.” Can. J. Chem. 74: 1263-1270. |
| 56 | 20-Aug | Sean | Fang, D. C. and X. Y. Fu (1998). “Theoretical studies on the bonding characteristics and charge topology of a ketene-pyridine ylide.” Theochem-J.of Molecular Structure 455(1): 59-68. |
| 57 | 26-Aug | Danil | Auer, J. and E. Krotscheck (1999). “A rapidly converging algorithm for solving the Kohn-Sham and related equations in electronic structure theory.” Comp.Phys.Commun. 118: 139-144. |
| 58 | 24-Sep | Paul | First Lecture on Wave Mechanics by E.Schroedinger |
| 59 | 08-Oct | Sean | Topliss, J. G. and R. P. Edwards (1979). “Chance Factors in Studies of Quantitative Structure-Activity relationships.” Journal of Medicinal Chemistry 22(10): 1238 -1244. |
| 60 | 25-Oct | Marc | Hurst, G. J. B., M. Dupuis, et al. (1988). “Ab initio analytic polarizability, first and second hyperpolarizabilities of large conjugated organic molecules : appliactions to polyenes C4H6 to C22H24.” J.Chem.Phys. 89(1): 385-395. |
| 61 | 28-Oct | Danil | Price, S. L., F. Lo Celso, et al. (1993). “What Base Pairings Can Occur in DNA ? A Distributed Multipole Study of the Electrostatic Interactions between Normal and Alkylated Nucleic Acid Bases.”J. Chem.Soc. Faraday Trans. 89(18): 3407-3417. |
| 62 | 05-Nov | PLA | Van Alsenoy, C., C.-H. Yu, et al. (1998). “Ab initio Geometry Determinations of Proteins. 1.Crambin.”J. Phys. Chem.A 102: 2246-2251. |
| 63 | Nov | Fiona | Kapuy, E., C. Kozmutza, et al. (1979). “Transferability of Some Properties of Localised Molecular Orbitals I. Energy Quantities.” Theoretica Chimica Acta 53: 147-157. and R.E.Christoffersen contribution |
| 64 | 18-Nov | Sean | Cubero, E., M. Orozco, et al. (1999). “HYdrogen Bond versus Anti-hydrogen bond : A comparative Analysis based on the Electron Density Topology.” J. Phys. Chem.A 103: 6394-6401. |
| 65 | 25-Nov | Danil | Leboeuf, M., A. M. Koester, et al. (1999). “Topological Analysis of teh Molecular Electrostatic Potential.” J.Chem.Phys. 111(11): 4893-4905. |
| 66 | 09-Dec | Winter | Moezzi, A., M. M. Olmstead, et al. (1992). “Boron-boron double Bonding in the Species [B2R4]2- Synthesis and Structure of…” J.Am.Chem.Soc. 114: 2715-2717. |
| 67 | Dec | PLA | Angyan, J. G., M. Loos, et al. (1994). “Covalent Bon Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules.” J.of Phys. Chem. 98: 5244-5248. |
| 68 | Dec | Fiona | Seminario, J. M. and P. Politzer (1995). Modern DFT. A Tool for Chemistry, Elsevier. |
1998
| No | Date | Presenter | Publication |
| 5 | Jan | PLA | (Perrin 1991) |
| 6 | 14-Jan | Sean | (Martin, Blaney et al. 1995) |
| 7 | Feb | Fiona | (Wiberg, Hadad et al. 1991) |
| 8 | 25-Feb | Sean | (Bowen-Jenkins and Richards 1986) |
| 9 | 13-Feb | PLA | (Milner-White 1997) |
| 10 | 06-Feb | Sean | (Howard and Krygowski 1997) |
| 11 | 13-Mar | Fiona | (Breneman and Rhem 1997) |
| 12 | Mar | PLA | (Cioslowski, Scott et al. 1997) |
| 13 | 19-Mar | Sean | (Hodgkin and Richards 1987) |
| 14 | 27-Mar | PLA | (Roversi, Barzaghi et al. 1996) |
| 15 | 18-Apr | Fiona | (Perczel and Csizmadia 1995) |
| 16 | May | PLA | (Aray and Rodriguez 1996) |
| 17 | 22-May | Sean | (Ho, Smith et al. 1998) |
| 18 | 29-May | PLA | (Keith, Bader et al. 1996) |
| 19 | 11-Jun | Sean | (Espinosa, Molins et al. 1998) |
| 20 | 05-Jun | Fiona | (Bader, Cheeseman et al. 1990) |
| 21 | 18-Jun | PLA | (Laidig, Speers et al. 1996) |
| 22 | 10-Jul | Fiona | (Chang, Su et al. 1997) |
| 23 | July | Sean? | (Nakayama and Sukekawa 1998) |
| 24 | Aug | PLA | (Ritchie and Bachrach 1987) |
| 25 | 21-Aug | Sean | (Cremer and Kraka 1984) |
| 26 | 26-Aug | PLA | (Levine 2000), Ch.14 The virial Theorem and the Hellmann-Feymna Theorem |
| 27 | Aug | Fiona | (Slater 1933) |
| 28 | 18-Sep | Sean | (Glaser, Waldron et al. 1990) |
| 29 | 03-Oct | Fiona | (Bader, Larouche et al. 1987) |
| 30 | 08-Oct | Sean | (Measures, Mort et al. 1998) |
| 31 | 12-Nov | Sean | (Dobado, Martinez-Garcia et al. 1998) |
| 32 | 13-Nov | Fiona | (Bader and Bandrauk 1968) |
| 33 | 27-Nov | PLA | (Lennard-Jones 1954) |
| 34 | 04-Dec | Fiona | (Ghanty and Ghosh 1992) |
| 35 | 16-Dec | Sean | (Amat, Carbo-Dorca et al. 1998) |
1997
| No | date | who | Publication |
| 1 | ? | PLA | Slee, T., Larouche, A. & Bader, R. F. W. Properties of Atoms in Molecules – Dipole-Moments and Substituent Effects in Ethyl and Carbonyl-Compounds. J. of Phys. Chem. 92, 6219-6227 (1988). |
| 2 | ? | Fiona | Cioslowski, J. & Nanayakkara, A. Similarity of Atoms in Molecules. J. Am. Chem. Soc. 115, 11213-11215 (1993). |
| 3 | 13/11 | Sean | Bader, R. F. W. & Chang, C. Properties of Atoms in Molecules – Electrophilic Aromatic- Substitution. J. Phys. Chem. 93, 2946-2956 (1989). |
| 4 | ? | Sean | Zahn, C. T. Graph-Theoretical Methods for Detecting and Describing Gestalt Clusters. IEEE Transactions on Computers C20, 68-86 (1971). |