Literature Presentations

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Regular literature presentation

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:

Current Year

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

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).