Literature Presentations | Quantum Chemical Topology Group

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 21^st 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).