Sites of International Activity in Molecular and Materials Modeling

North and South America (outside US): Canada | Mexico | Venezuela
Europe: Austria | Belgium | Denmark | Finland | France | Germany | Greece | Italy | Netherlands | Norway | Russia | Spain | Sweden | Switzerland | United Kingdom
Asia: Japan | Korea | Taiwan | India

North and South America (outside US)


Organization (Industrial, then academic)


Contact person

Web pages

Mail address





Xerox (Canada)

Modify and develop photocopying materials

Thomas A. Kavassalis


Dr. Thomas A. Kavassalis; Xerox Research Centre of Canada; 2660 Speakman Drive; Mississauga, Ontario, L5K 2L1; CANADA

905-823-7091, x457



NRC Steacie Institute for Molecular Sciences, Theory and Computation Program

Molecular spectroscopy, photomanipulation, thermochemistry, solids, interfaces, biochemical mechanisms

John Tse, Dennis R. Salahub

Dr. John Tse, Prof. Dennis R. Salahub; NRC Steacie Institute; 100 Sussex Dr; Ottawa, Ontario; CANADA K1A 0R6

(613) 993-1212

(613) 954-5242


Université de Montréal, Centre de recherche en calcul appliqué (Centre for Research on Computation and its Applications - CERCA) and Département de chimie

DFT of transition metals; surfaces, clusters, chemisorption, dynamic surface phenomena, materials, pharmaceutical chemistry

Dennis R. Salahub;

Prof. Dennis R. Salahub; CERCA; 5160 boulevard Décarie, bureau 400; Montréal, Québec; Canada H3X 2H9

(514) 343-7058



University of Calgary

Homogeneous catalysis, density functional theory

Tom Ziegler

Prof. Tom Ziegler, Department of Chemistry; University of Calgary; 2500 University Drive, N.W.; Calgary, Alberta; CANADA T2N 1N4

(403) 220-5368

(403) 289-9488


Queen's University, Kingston

Density functional theory methods, basis-set-free MO calculations

Axel D. Becke

Prof Axel D. Becke; Department of Chemistry; Queen's University; Kingston, Ontario; CANADA K7L 3N6

(613) 545-2634


McMaster University

Atoms in Molecules method

Richard F.W. Bader

Prof. Richard F.W. Bader; Department of Chemistry; McMaster University; Hamilton, Ontario; CANADA L8S 4M1

(905) 525-9140, ext. 23499

(905) 522-2509


Instituto Mexicano del Petróleo, Institutional Program on Molecular Simulation

R&D for the Mexican Petroleum Corporation (PEMEX)

Marcelo Lozada y Cassou; Beatriz Castro

Dr. Marcelo Lozada y Cassou; Coordinator, Institutional Program on Molecular Simulation; Instituto Mexicano del Petróleo; Eje Central Lázaro Cárdenas No. 152; Col. San Bartolo Atepehuacan; Apartado Postal 14-805; C.P. 07730 MEXICO

52 53 33 62 40; Beatriz Castro <>


Instituto Fisica, UNAM

Free energy of solvation for the dissolution of organic compounds in water (with Mackie and Vega, U. Rovira i Virgili, Spain -- 1998 AIChE Topical Conference)

Jorge Hernandez-Cobos


Dr. Jorge Hernandez-Cobos; Instituto Fisica, UNAM; Av. Universidad 1001, Cuernavaca 62190 MEXICO (last known e-mail address)


National Univ. Mexico; Instituto de Quimica, Physical Chemistry

Predicting ligand-receptor interactions in molecularly imprinted polymers used for the removal of organosulfur compounds from fuels

Raul Cetina, Francisco Lara, Manuel Rubio-Arroyo, Juan Antonio Cogordan, Orest Pizio, Andrij Trokhymchuk, Jacqueline Quintana

Dr. Raul Cetina; National Univ. Mexico, Instituto de Quimica; Circuito de Institutos, Cd Universitaria; Mexico 04510, MEXICO,


Intevep, affiliate of Petróleos de Venezuela

MD simulations of surfactants at oil/water interfaces, MD of asphaltenes (Urina-Villalba et al. Coll & Surf. A 1995, 99, 207)

Maria Lupe Marquez, Estrella Rogel




Lupe Marquez:


Instituto Venezolano de Investigaciones Científicas (IVIC), Centro de Química

Laboratorio de Química Computacional: Catalysis, effective Hamiltonians and effective potentials

Fernando Ruette, Aníbal Sierraalta (in Spanish)

Dr. Fernando Ruette; IVIC Apdo. 21827, Caracas 1020A; VENEZUELA





Laboratorio de Espectroscopia Molecular: Adsorption on metal oxides (with Bader), molecular modelling of individual asphaltene molecules (Murgich et al. Energy & Fuels 1996, 10, 68)

Juan Murgich


Universidad Simón Bolívar

Molecular simulation of the Joule-Thomson inversion curve of CO2

Erich A. Müller


Dr. Erich A. Müller; Universidad Simón Bolívar; Departamento de Termodinamica; Apartado 89.000; Caracas 1080 VENEZUELA



Organization (Industrial, then academic)


Contact person

Web pages

Mail address






Heterogeneous catalysis


General site:






Technische Universität Wien, Institute of Physical and Theoretical Chemistry

Electronic structure of solids; magnetism in solids and compounds; ab initio molecular dynamics (PAW); parallel computing

Karlheinz Schwarz;

Univ. Prof. Dr.phil. Karlheinz SCHWARZ; Institute of Physical and Theoretical Chemistry, TU Wien; Getreidemarkt 9/156; A-1060 Vienna AUSTRIA




Technische Universität Wien, Institute of Analytical Chemistry

QSPR methods, neural nets, chemometrics

Han Lohninger

Ao.Univ. Prof. Dr. Hans Lohninger; Institute of Analytical Chemistry, TU Wien; Getreidemarkt 9/152; A-1060 Vienna AUSTRIA




Universität Wien, Institut für Materialphysik

Condensed matter physics; heterogeneous catalysis; VAMP/VASP (package for performing ab-initio quantum-mechanical molecular dynamics using pseudopotentials and a plane wave basis set)

Juergen Hafner, Georg Kresse, Robert Lorenz; Kresse:; VASP:

Univ.-Prof. Dipl.-Ing. Dr. Juergen Hafner; Institut für Materialphysik, ; Sensengasse 8; 1090 Wien; AUSTRIA

(43)1-4277 51442

(43)1-4277 9513


Universität Wien, Institut für Theoretische Chemie und Strahlenchemie

Molecular dynamics and biomolecular simulation

Othmar Steinhauser

Univ.-Prof. Dr. Othmar Steinhauser; Universität Wien, Institut für Theoretische Chemie und Strahlenchemie; Währinger Straße 17/Parterre; A-1090 Wien AUSTRIA

(43)1-4277 52716

(43)1-4277 52790



Applied quantum chemistry of molecules, clusters, polymers, metals

Alfred Karpfen;

Prof. Dr. Alfred Karpfen; Institut für Theoretische Chemie und Strahlenchemie; Universität Wien; Währingerstraße 17; A-1090 Wien AUSTRIA





Theoretical biochemistry

Peter Schuster;

Prof. Peter Schuster; Institut für Theoretische Chemie und Strahlenchemie; Universität Wien; Währingerstraße 17; A-1090 Wien AUSTRIA





Combinatorial chemistry with Cambridge Combinatorial Ltd; not clear whether modeling is involved

A. Klesing

A. Klesing, Brussels





Huntsman Chemical


After Sept 1: [John Kendrick]


Dr John Kendrick; ICI Wilton, Middlesborough TS90 8JE; UNITED KINGDOM

(44) 1642-437994

(44) 1642-432244


University of Antwerp, Structural Chemistry Group

Synthesis, characterisation and quantum chemical calculations for opto-electronical and sensor devices

H. J. Geise

Prof. dr. H. J. GEISE; Department of Chemistry; University of Antwerp; Universiteitsplein 1; B-2610 Wilrijk; BELGIUM

32 3 820 2349


Katholieke Universiteit Leuven, Chemistry Dept, Quantum Chemistry Group

Gas-phase kinetics and solvent effects, magnetic and optical effects

Luc Vanquickenborne, Arnout Ceulemans, Minh Tho Nguyen, Marc Hendrickx, Kristin Pierloot

Dr. Luc Vanquickenborne; Katholieke Universiteit Leuven, Chemistry Dept; Celestijnenlaan 200F; 3001 Heverlee, Belgium

(32)(16)327356 or 327992,,,,


Université Libre de Bruxelles, Unité de Conformation des Macromolécules Biologiques


Shoshona J. Wodak

Prof. Shoshona J. Wodak, UCMB/ULB, Avenue P. Héger P2 - CP 160/16; B-1050 BRUXELLES; BELGIUM

32-2-650 2013

32-2-648 89 54


Haldor Topsøe

Catalysis research and sales

Hendrik Topsøe

Hendrik Topsoe






Design Ni-Au surface alloy catalyst for steam reforming [F. Besenbacher et al., Science 179, 1913 (1998)]






Technical University of Denmark, Center for Atomic-Scale Materials Physics

Metallic nanostructures, particularly for catalysis and surface reactivity

Jens K. Nørskov;

Prof Jens K. Nørskov; Center for Atomic-Scale Materials Physics; Department of Physics, Building 307, Technical University of Denmark; DK-2800 Lyngby; DENMARK

45 4525 3175

45 4593 2399


Valtion Teknillinen Tutimuskeskus (VTT, the Technical Research Centre of Finland), Chemical Technology Group

Polymer, catalyst, and lubricant modeling

Lisbeth Ahjopalo,

Dr. Lisbeth AHJOPALO; Process Technology, VTT; Biologinkuja 7, P.O. Box 1401; Espoo 02044; FINLAND




Center for Scientific Computing, Tieteellinen Laskenta Oy

Visualization, chemistry, physics

Risto Nieminen;

Prof. Risto Nieminen, Scientific Director; Laboratory of Physics; Helsinki University of Technology; P.O. Box 1100; FIN-02015 HUT; FINLAND

358-9-451 3105

358-9-451 5067


Air Liquide

Designing zeolites for O2/N2 separation (1997 NSF Wkshp; 1998 AIChE Topical Conf); Complexation of heavy metals

Pluton Pullumbi,

Dr. Pluton Pullumbi, Centre de Recherche Claude-Delorme; l'Air Liquide; Les Loges-en-Josas B.P. 126; Jouy-en-Josas, 78350; FRANCE




CEA (Commissariat à l'Énergie Atomique), Le Ripault

Designing optical properties of polymers

J.P. Dognon,

Dr. J.P. Dognon; Commissariat à l'Énergie Atomique; Le Ripault, BP 16; 37260 Monts; FRANCE

33 2 47 34 40 00




Institut Français du Pétrole

Catalysis and adsorption, catalyst supports, chemical additives for fuels and oil production, geochemical problems, polymer properties.

Herve Toulhoat

Dr Herve Toulhoat; Directeur de Recherche Associe; Group Leader, Molecular Modeling and Computational Chemistry; Div. Computer Science and Applied Mathematics; 1 & 4 Avenue de Bois-Preau; 92852 RUEIL-MALMAISON Cedex FRANCE





Joint project: IFP / Totalfina / CNRS / University of Vienna / University of Eindhoven, "Ab initio Molecular Dynamics Applied to Catalysis" (CNRS G12090: Dynamique Moleculaire Quantique Appliquee a la Catalyse; Director: H. Toulhoat)









Molecular simulation of the adsorption of xylene isomers in faujasites; Gibbs-ensemble Monte Carlo simulations of hydrocarbon, nitrogen, CO2 and H2S mixtures; thermal diffusion in alkane binary mixtures and prediction of fluid mixtures transport propertie

Bernard Tavitian


Dr Bernard Tavitian; Department of Thermodynamics; 1 & 4 Avenue de Bois-Preau; 92852 RUEIL-MALMAISON Cedex FRANCE



Catalysts, hydrosulfurization, corrosion inhibitors, fuel additives

Francois Hutschka; (until Jan 1999: Sylvain Clemendot)

Dr Francois Hutschka; Research Engineer; Total Raffinage Distribution; BP27 - 76700; FRANCE

33 2 35 55 13 53

33 2 35 55 12 99;,


Elf Aquitaine (chemicals division: Elf Atochem)


Denis Pattou, Laurent Petitjean

Dr Denis Pattou; Elf Aquitaine; Groupement de Recherches de Lacq; BP34 - 64170 LACQ; FRANCE

Pattou: 33 5 59 92 67 94; Petitjean: 33 5 59 92 67 34

33 5 59 92 67 65


Rhône-Poulenc; re-organizing 1999 with Hoechst to form Aventis (life sciences) and Celanese (chemicals); also Rhodia (specialty chemicals, formed 1998 from R-P Chemicals, Fibers and Polymers)

Polymer modeling

Caroll Vergelati, Simon Firkin, Theodora Spyriouni; (paper 6);

Dr Caroll Vergelati; Senior Research Scientist; Rhone-Poulenc Industrialisation CRIT-Carrieres; 85 avenue des Freres Perret, BP 62; 69192 SAINT-FONS Cedex; FRANCE

33 4 72 93 69 25

33 4 72 93 67 22



Surfactants and crystal morphology

Marc-Antoine Perrin

Dr Marc-Antoine Perrin, Rhone Poulenc Chemicals and Pharmaceuticals






Cosmetic and dermatological research

H. Plessix; Philippe Barbarat; Roger Rozot

Dr. H. Plessix, Head; L'Oréal Advanced Research; Department of Chemistry; 1 Avenue Eugene Scheuller; Aulnay Sous Bois 93600; FRANCE

Plessix: 33 1 48 68 9067, Barbarat: 33 1 48 68 90 81; Dr Rozot: 33 1 48 68 97 15

Barbarat: 33 1 48 68 94 89;;




Jean-Marie Bernassau; Denis Loyaux, Philippe Ochsenbein

Dr Jean-Marie Bernassau; Dr. Denis Loyaux, Dr Philippe Ochsenbein

Bernassau: (33) 04 67 10 65 99; Loyaux: (33) 1 41 39 18 53; Ochsenbein: 33 1 41 39 18 46;


Electricité de France


Jacky Ruste


Dr Jacky Ruste; Senior Engineer; Electricité de France; Les Renardieres; EMA; 77818 Moret Sur Loing Cedex; FRANCE

33 1 60 73 63 68

33 1 60 73 68 89


MSI France

Software for modeling

Erich Wimmer


Dr. Erich Wimmer; MSI; Parc Club Orsay Université, 20 rue Jean Rostand, 91893 Orsay; FRANCE

(33) 1 3907 6279 or 6047


Centre Européen de Calcul Atomique et Moléculaire (European Center for Atomic and Molecular Computations)

Instruction and workshops in molecular modeling

Michel Mareschal

Prof Michel Mareschal, Director; CECAM; Ecole Normale Supérieure; 46, Allée d'Italie; 69364 Lyon cedex 07; FRANCE

33-4-72 728637

33-4-72 728636


CNRS / Ecole Supérieure de Chimie Physique Electronique de Lyon (CPE), Laboratoire de Chimie Organométallique de Surface

Heterogeneous and homogeneous catalysis

Jean Marie Basset;

Prof. Jean Marie Basset, Directeur de Recherche; UMR 9986 CNRS - CPE LYON; Bat 308, 43 Bd du 11 Novembre 1918; F-69616 Villeurbanne; FRANCE

(33) 4 72 43 17 92; (33) 4 72 43 17 94 (office)

(33) 4 72 43 17 93


Université Henri Poincaré Institut Nancéien de Chimie  Moléculaire

Heterogeneous and homogeneous catalysis;

Dr. János G. Ángyán; Laboratoire de Chimie théorique, UMR CNRS 7565; Institut Nancéien de Chimie  Moléculaire; Université Henri Poincaré B.P. 239, F-54506 Vandoeuvre-lès-Nancy, FRANCE




Institut de Biologie Structurale Jean-Pierre Ebel, Grenoble; Laboratoire de Dynamique Moléculaire

Martin Field,,

Dr. Martin Field; IBS/LDM, IBS; 41 rue des Martyrs; F-38027 Grenoble cedex; FRANCE

33-4 76 88 95 94

33-4 76 88 54 94


Université de Paris-Sud, Laboratoire de Chimie Physique des Matériaux Amorphes

Modeling thermal diffusion (with B. Hafskjold of Norwegian Univ. of Sci. and Technology; F. Montel of Elf Aquitaine Pau); adsorption in zeolites (with Bernard Tavitian, IFP); molecular potential models (with G. Granucci, A. Boutin, P. Millié, Commissaria

Alain H. Fuchs, Anne Battin, Bernard Rousseau

Prof Alain H. Fuchs, Laboratory Director; URA 1104 - CNRS; Bâtiment 490; 91405 Orsay cedex; FRANCE

33-1 69 15 75 84

33-1 69 15 42 00


CNRS / Université Louis Pasteur, Strasbourg

Organometallic catalysis, photochemistry, biological molecules, massively parallel computation (Laboratoire de Chimie Quantique)

Alain Dedieu







Methods and techniques of computational chemistry

Enrico Clementi








Theory and modeling of intermolecular interactions (Laboratoire de Chimie Théorique)

Elise Kochanski







Molecular dynamics, molecular recognition, ions and complexes (Laboratoire de Modélisation et Simulations Moléculaires)

Georges Wipff






Institut Superieur des materiaux du Mans (ISMANS)

Engineering school (founded 1987) for design and development of materials for technological applications

Francois Tsobnang

Dr Francois Tsobnang, Scientific Director; Institut Superieur des materiaux du Mans; 44 Avenue F.A. Bartholdi; 72000 Le Mans; FRANCE

33 2 43 21 40 01

33 2 43 21 40 39


ENSIGC-INP, Laboratoire de Génie Chimique

Gas hydrates (1998 AIChE Topical Conference)

Jean-Pierre Monfort


Prof. Jean-Pierre Monfort; ENSIGC-INP, Laboratoire de Génie Chimique; Chemin de la Loge; Toulouse 31078 Cedex; FRANCE












Applications to chemical and materials manufacturing

Lorenz Siggel

Dr. Lorenz Siggel; BASF, Zentralbereich Informatik; ZX/ZC - C 13; D-67056 Ludwigshafen; GERMANY

49-621-60-7 83 43

49-621-60-4 94 63



Practical data handling: The Crunchserver project

Stefan Brode (left company),







DFT, homogenous catalysis (A. Schäfer), mesostructure properties, simulations of vapor-liquid equilibrium









Polymerization kinetics







Reverse micelles in surfactants







Crystal habit in paint pigments [P. Erk, J. Hetzenegger, A. Böhm, European Coating Journal, 906 (1997)]






Bayer AG

Additives to aid crystallization, polymer solvation, COSMO method, catalysis, kinetics (J. Lohrenz)

Alexander Karbach, Felix Reicherl,

Dr. Alexander Karbach, Gebaeude R52, Krefeld-Uerdingen 47829; GERMANY

49-2151 88 7315

49-2151 88 5847,




Ludger Brüll


Prof Dr Ludger Brüll; Bayer AG; ZF-T2 Angewandte Mathematik; 51368 Leverkusen; GERMANY


Robert Bosch GMBH


Thomas Brinz

Dr. Thomas Brinz; FV/FLC; Stuttgart, D-70049; GERMANY




DaimlerChysler, Materials Research, Ulm


Siegfried Doettinger



49 - 731 - 505 - 2177

49 - 731 - 505 - 4106



QSPR for for thermophysical properties (from Hüls side before merger); Major molecular modeling initiative in 2000

Robert Franke, Alexander P. Bünz (Marl), Bernd Hannebauer (Wolfgang),

Dr. Robert Franke and Dr. Alexander P. Bünz, Hüls Infracor GmbH, Paul-Baumann-Strasse 1; Marl 45764; GERMANY

Bünz: 49 2365 49-4212

49 2365 49-5589,


Siemens AG

Thermo and kinetics for SiGe epitaxial growth








Universitat Erlangen-Nuremburg, Computer Chemistry Center

Ab initio and semi-empirical quantum chemistry; VAMP and TRAMP semi-empirical codes (distributed by Oxford Molecular)

Tim Clark;

PD Dr. Tim Clark; Centrum für Computer Chemie; Institut für Organische Chemie I; Nägelsbachstrasse 25; D-91052 Erlangen; GERMANY

(49) 9131 - 85 22948

(49) 9131 - 85 26565


Fritz-Haber-Institut der Max-Planck-Gesellschaft

Surface and bulk properties of materials

Matthias Scheffler;

Prof. Dr. Matthias Scheffler; Director of the Theory Department; Fritz-Haber-Institut der Max-Planck-Gesellschaft; Faradayweg 4-6; D-14195 Berlin; GERMANY

49 30 8413 4711

49 30 8413- 3155


Humboldt University, Berlin

Heterogeneous catalysis

Joachim Sauer

Prof. Dr. Joachim Sauer; Humboldt-Universität zu Berlin; Institut für Chemie; Arbeitsgruppe Quantenchemie; Jägerstrasse 10-11; 10117 Berlin; GERMANY

49-30-201 92 300

49-30-201 92 302


Max-Planck-Institut für Festkörperforschung, Stuttgart

DFT-based ab initio molecular dynamics (Car-Parrinello method); properties of solids, liquids, disordered systems and complex molecules

Michele Parrinello

Michele Parrinello; Max-Planck-Institut für Festkörperforschung; Postfach 800 665; D-70506 Stuttgart; GERMANY

49 (0)711 689 1700

49 (0)711 689 1702



DFT, solids, superconductors, electronic spectra

Ole Krogh Andersen

Ole Krogh Andersen

(+49) 0711-689-1630


Johannes Gutenberg University of Mainz, Condensed Matter Theory Group

Solids and liquids, glass and other phase transitions

Rolf Schilling; Kurt Binder


Max Planck Institute for Polymer Research, Mainz

Polymer modeling

Kurt Kremer

Dr Kurt Kremer





Technische Universität München

Mechanistic reaction modeling

Werner Thiel

PD Dr. Werner Thiel; Anorganisch-chemisches Institut; Technische Universität München; Lichtenbergstr. 4; D-85747 Garching; GERMANY

49 89-289-13385

49 89-289-13473


Technische Universität Darmstadt

Research and software generation, MOLCAD

J. Brickmann

Dr. J. Brickmann, Physicalische Chemistry, Technische Universität Darmstadt



Band structure theory; Many-body theory

Jürgen Kübler, N. Grewe

Jürgen Kübler, N. Grewe; Theoretical Physics;














National Research Centre for Physical Sciences, Molecular Modelling of Materials Laboratory

Solids, polymers, VLE

Doros Theodorou

Prof. Doros Theodorou; National Research Centre for Physical Sciences, Molecular Modelling of Materials Laboratory











EniChem SpA

Metallocene catalysis

Roberto Fusco, Luca Longo, Paolo Accomazzi, Luigi Abbondanza;

Dr. Roberto Fusco, Head of Molecular Modeling; EniChem SpA; Istituto Guido Donegani; Polymeric Materials Department; via G. Fauser, 4; Novara 28100; ITALY

39-0321-447325 (Fusco), 39-0321-447295 (Longo)



EniTecnologie SpA (jointly owned by Eni, Agip Oils, ENICHEM, Snam and Snamprogetti)

Structure-directing agents for zeolite synthesis (1998 AIChE Topical Conference); zeolite transport-activity relations; zeolite structure determination

Francesco Frigerio; Roberto Millini; Ricardo Orari; Activity relations:; Structure:

Dr. Francesco Frigerio; EniTecnologie SpA; via Maritano 26, I-20097 San Donato Milanese (Mi); ITALY




ICQEM-CNR (Istituto di Chimica Quantistica ed Energetica Molecolare; Consiglio Nazionale delle Ricerche), Pisa

Chemical and biochemical properties, solutions






Università di Pisa; Dipartimento di Chimica e Chimica Industriale

Modeling of molecular solvation

Jacopo Tomasi,

Prof. Jacopo Tomasi; Università di Pisa; Dipartimento di Chimica e Chimica Industriale; Via Risorgimento 35; I-56125 Pisa; ITALY




University of Sassari, Department of Agricultural Environmental Sciences and Food Biotechnology

Soil chemistry and the biochemistry of plants

Salvatore Deiana

Prof. Salvatore Deiana; Universit‡ Degli Studi di Sassari; Sassari ITALY

39 79 229210

39 79 229276


SISSA, Trieste

Theoretical physics - materials

Erio Tosatti

Prof. Erio Tosatti; Head, Condensed Matter Sector, SISSA; via Beirut 4; 34014 Trieste ITALY

39-(0)40-3787 438



Univ. Trieste; Department of Chemical, Environmental and Raw Materials Engineering (DICAMP)

Molecular simulations for phase equilibrium (Ref: 1998 AIChE Topical Conference); Rheology of industrial polysaccharides

Maurizio Fermeglia, Sabrina Pricl ;;

Dr. Maurizo Fermeglia and Dr. Sabrina Pricl; University of Trieste; DICAMP, Piazzale Europa 1; Trieste I-34127; ITALY

Pricl: 39 040 676 3750

39 040 569823;











Akzo Nobel Central Research, Arhem

Polymer fiber modeling and analysis; modeling enantioselectivity (Journal of Computational Chemistry 1995, Vol. 16, No. 7, 914)

Jos Aerts

Dr. Jos Aerts, Akzo Nobel Central Research BV, Applied Mathematics Department, P.O. Box 9300, Velperweg 76; 6800 SB Arnhem, The Netherlands

(31) 26-366-3794

(31) 26-366-5466


Akzo Nobel / Organon


Vicent Gerestein


Vicent Gerestein





DSM Research

Supercritical fluids and thermodynamics, polymers, catalysis

L.A.L. Kleintjens

Dr. L.A.L. Kleintjens; DSM Research; 6160 MD Geleen; THE NETHERLANDS

(31) 46-4761938



Car-Parrinello first-principles molecular dynamics, molecular vibrational spectra, polymer characterization

Robert J. Meier

Dr. Robert J. Meier; P.O. Box 18; DSM Research; 6160 MD Geleen; THE NETHERLANDS

(31) 46-4761654

(31) 46-4761200,


Unilever, Vlaardingen

Theories of melting

Dr. Agterof


Dr. Agterof





[Royal Dutch Shell, Central Research]

[No activity at this time, but formerly a significant program in molecular simulations; Contact Smit or de Swaan Arons]



Shell Research B. V.; Koninklijke/Shell Laboratorium, Amsterdam; Badhuisweg 3; 1031 CM Amsterdam





Eindhoven University of Technology, Schuit Institute of Catalysis; Netherlands Graduate School of Catalysis Research

Experimental and theoretical catalysis

Rutger van Santen,;;;

Prof Rutger van Santen, Faculty of Chemical Engineering; Laboratory of Inorganic Chemistry and Catalysis (SKA); Eindhoven University of Technology; P.O. Box 513; 5600 MB Eindhoven, The Netherlands

31 40 2472730

31 40 2455054


Eindhoven University of Technology; Theoretical Chemistry Group

Heterogeneous catalysis and electrochemical reactions; dynamics Monte Carlo (DMC) simulations; wavepacket dynamics for methane on transition metal surfaces; harmonic and anharmonic vibrations

Tonek Jansen

Theoretical Chemistry Group (;

Dr. Tonek Jansen; Eindhoven University of Technology; T/SKA, Schuit Institute of Catalysis; P.O. Box 513; 5600 MB Eindhoven, The Netherlands

Secretary: +31 40 2472730; Laboratory: +31 40 2475032

31 40 2455054


Universiteit Utrecht, Debye Institute

Quantum chemistry methods, thermochemistry, radical cations, metal organic chemistry and Van der Waals complexes

Frans B. van Duijneveldt

Prof. Dr. F.B. van Duijneveldt; Universiteit Utrecht, Debye Institute; P.O. Box 80052, 3508 TB Utrecht, THE NETHERLANDS




Rijksuniversiteit Groningen

DFT and hybrid methods; time-dependent DFT; combined MD and DFT methods; localized electronic states in extended systems

J.G. Snijders

Prof. Dr. J.G. Snijders; Theoretical Chemistry, Rijksuniversiteit Groningen; Nijenborgh 4; 9747 AG Groningen; THE NETHERLANDS

31 50 363 4440

31 50 363 4441



Biomolecular and aqueous process fluids

Herman J.C. Berendsen, Alan E. Mark, Johannes Fraaije (Molecular Dynamics Group)

Prof. Dr. Herman J.C. Berendsen; Laboratory of Biophysical Chemistry; University of Groningen; Nijenborgh 4; 9747 AG Groningen; THE NETHERLANDS




Mesodyn project (International European research on mesoscale modeling)

Hans Fraaije

Dr. Johannes G.E.M. Fraaije; Laboratory of Biophysical Chemistry; University of Groningen; Nijenborgh 4; 9747 AG Groningen; THE NETHERLANDS


31.50.363 4800


Katholieke Universiteit Nijmegen

Intermolecular forces, molecular clusters and collisions, reactive scattering, magnetic properties of larger molecules

Ad van der Avoird;

Prof. dr. ir. Ad van der Avoird; Toernooiveld 1, 6525 ED Nijmegen; THE NETHERLANDS




Vrije Universiteit

Amsterdam Density Functional code

E.J. Baerends;

Prof. Dr. E.J. Baerends; Faculteit der Exacte Wetenschappen, Divisie Scheikunde; Vrije Universiteit; De Boelelaan 1083; 1081 HV Amsterdam; THE NETHERLANDS

31 20 44 47621

31 20 44 47643


University of Amsterdam

Molecular simulations of polymers and fluids

Berend Smit;

Prof. Dr. Ir. Berend Smit; Department of Chemical Engineering; University of Amsterdam; Nieuwe Achtergracht 166; 1018 WV Amsterdam; THE NETHERLANDS

31 20 525 5067


FOM Institute for Atomic and Molecular Physics

Molecular simulations for computational physics

Daan Frenkel,

Prof. Daan Frenkel; AMOLF FOM-Institute for Atomic and Molecular Physics; Kruislaan 407; 1098 SJ Amsterdam; THE NETHERLANDS




Technische Universiteit Delft

Computational physics of materials

Simon W. de Leeuw

Prof. Dr. Simon W. de Leeuw; Computational Physics Group, Applied Physics; Technische Universiteit Delft; Lorentzweg 1; 2628 CJ Delft; THE NETHERLANDS

31 15-2785037

31 15-2786081



Applied thermodynamics and phase equilibrium [de Swaan Arons was chair (1998) of 8th Intl Conf on Properties and Phase Equilibria for Product and Process Design (]

J de Swaan Arons

Prof Dr Ir J de Swaan Arons, Scheikundige Technologie en Materiaalkunde; Julianalaan 136; 2628 BL Delft; THE NETHERLANDS

31 15 2781695


University of Twente, Computational Chemistry Group

Molecular simulations of polymer rheology, sorption and diffusion in polymers and zeolites, reactions in condensed media, crystallization

Wim Briels

Prof. W.J. Briels, Chair, Computational Chemistry Group; University of Twente; P.O. Box 217; 7500 AE Enschede; THE NETHERLANDS

31 (0)53 489 2947

31 (0)53 489 4738


Holland Research School of Molecular Chemistry

Cooperation between chemistry institutes of the University of Amsterdam (UvA), the Vrije Universiteit (VU) and Leiden University (UL)















Norsk-Hydro A/S

N2O decomposition and adsorption; gas hydrates

Klaus Schoffel


Dr. Klaus Schoffel, Group Leader; Computational Chemistry Group, Section for Catalysis and Reactor Technology; Norsk Hydro Research Centre Porsgrunn; P.O. Box 2560, N-3901 Porsgrunn; NORWAY


SINTEF Applied Chemistry Institute, Trondheim















Wroclaw University of Technology, Institute of Inorganic Chemistry and Metallurgy of Rare Elements

Inorganic solids and solutions

Walter Wojciechowski

Prof dr hab. Walter Wojciechowski; Wybrzeze St. Wyspianskiego 27; 50-370 Wroclaw; POLAND

48/71 328 43 30











Moscow State University

Theory; molecular and van der Waals dissociation

N.F. Stepanov;

N.F. Stepanov, Director; Laboratory of Structure and Quantum Mechanics of Molecules





Institute of Chemical Physics, Moscow






Institute of Chemical Physics, Chernogolovka






N.D. Zelinsky Institute of Organic Chemistry, Division of Computational Chemistry and Modern Information Technologies

Theory and methods; Multibody Wave Functions; QSAR

N.S. Zefirov;

Prof. N.S. Zefirov, Head; Laboratory of Mathematical Chemistry and Computer Design





Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, Moscow






Karpov Institute of Physical Chemistry, Moscow






A.N. Nesmeyanov Institute of Organoelement Compounds, Moscow






Siberian Branch; Russian Academy of Science, Novosibirsk


Boreskov Institute of Catalysis







Use of quantum chemistry (Gaussian) for thermochemistry and kinetics of combustion; hydrocarbons, organophosphorous compounds

Institute of Chemical Kinetics and Combustion















Universidad Politecnica de Valencia, Instituto de Tecnologia Quimica (UPV-CSIC)

Heterogeneous catalysis by experimental and computational chemistry methods

Avelino Corma;

Prof. Avelino Corma; Universidad Politecnica de Valencia, Instituto de Tecnologia Quimica; Avenida de los Naranjos s/n; 46022 Valencia; SPAIN




Universitat Rovira i Virgili de Tarragona

Molecular simulations for phase equilibrium

Alan Mackie and Lourdes Vega

Dr Alan Mackie and Dr Lourdes Vega; Universitat Rovira i Virgili de Tarragona; Carretera de Salou s/n; Tarragona 43006; SPAIN,




















Uppsala Universitet, Computational Chemistry group of the Department of Cell and Molecular Biology (ICM)

Q molecular dynamics program

Johan Åqvist

Dr. Johan Åqvist; Uppsala Universitet, BMC , Box 596; S-751 24 UPPSALA; SWEDEN

46-(0)18 - 471 41 09

46-(0)18 - 53 69 71


Institute for Quantum Chemistry (Inst. för kvantkemi)















F. Hoffmann-La Roche

Drug discovery

Frank Grams; Klaus Mueller;

Frank Grams, Head of Molecular Design Group; F. Hoffmann-La Roche Ltd; CH-4070 Basel; SWITZERLAND

41-61-688 72 37,


Novartis (from 1996 merger of Ciba and Sandoz)

Drug discovery

Sabine Pfeffer-Hennig

Dr. Sabine Pfeffer-Hennig; Novartis Pharmaceuticals AG; Lichtstrasse 35; Basel, CH-4002; SWITZERLAND

41 61-324-7412

41 61-324-9275




Heinrich Karfunkel


Prof. Heinrich Karfunkel; Novartis AG; Central Research Laboratories; R-1060.7.88; Basel, CH-4002; SWITZERLAND

41 61-697-2365

41 61-697-8973 or


IBM Zürich Research Laboratory

Fullerene derivatives, Car-Parrinello, synthesis and design of novel materials including pharmaceuticals; lectronic, structural and dynamical properties of solids and clusters

Wanda Andreoni,

Dr. Wanda Andreoni; Manager, Computational Chemistry and Physics; IBM Zurich Research Laboratory; Säumerstrasse 4; CH-8803 Rüschlikon; Switzerland





IBM Zürich Research Laboratory

Projector augmented-wave method

Peter E. Blochl

Dr. Peter E. Blöchl; IBM Zurich Research Laboratory; Säumerstrasse 4; CH-8803 Rüschlikon; Switzerland





Polymer materials modeling

Ulrich W. Suter

Prof. Ulrich W. Suter; Department of Materials, Institute of Polymers; ETH Zentrum - CNB E 92; CH-8092 Zürich, SWITZERLAND

41 (1) 632 3127 or +41 (1) 632 3038 (Sec.)

41 (1) 632 1096



Developer of Gromos (

Wilfred van Gunsteren

Prof. Dr. Wilfred van Gunsteren (Chair of Computer-Aided Chemistry), Physical Chemistry Institute; ETH Zentrum, CAB; CH-8092 Zürich, Switzerland

41-1-632 5501

41-1-632 1039



Mesoscale simulations

Hans Christian Ottinger


Hans Christian Ottinger





University of Zürich

Semi-empirical methods (MNDO), coupled quantum mechanics and molecular dynamics

Walter Thiel

Prof. Dr. Walter Thiel; University of Zürich, Institute of Organic Chemistry; Winterthurerstrasse 190; CH-8057 Zurich; SWITZERLAND

41 +1 635 42 11


Paul Scherrer Institute

Electronic structure theory and methods (DMol DFT code), modeling zeolites and other materials

Bernard Delley;

Bernard Delley




United Kingdom











Sorption of gases in zeolites

Scott L. Owens


Dr. Scott L. Owens; B 709, Springfields Works; Salwick Preston PR7 0XJ; UNITED KINGDOM


British Aerospace

Rare-earth anti-corrosives for aluminum

Terry Knibb,

Dr. Terry Knibb, Director; Sowerby Research Center, PO Box 5; Filton; Bristol BS12 7QW; UNITED KINGDOM


BG Technology (formerly British Gas plc)

GCMC and MD simulation of gas separations using zeolites and polymer membranes; corrosion inhibition; interpreting X-ray diffraction data for minerals

David Bates

Dr David Bates; Gas Research and Technology Centre; BG Technology; Ashby Road; Loughborough, Leicestershire LE11 3GR; UNITED KINGDOM

44 1509 282116

44 1509 283131


Ciba Specialty Chemicals UK

Pigment stabilization

Dr. Greig Chisholm

Dr. Greig Chisholm





CourtAulds PLC

Polymers, biomolecules, rheology

Jeremy Winter (now at Unilever)


Dr. Jeremy Winter; Unilever, Port Sunlight Laboratory; Quarry Road East; Bebington, Wirral; Merseyside L63 3TW; ENGLAND





FMC Process Additives Division, Manchester

Additives for scale prevention

Michael J. Lees

Dr. Michael J. Lees





Fujitsu European Centre for Information Technology Ltd.

Supercomputing applications to materials modeling

Ross Nobes; Elena V. Akhmatskaya,

Dr. Ross Nobes, Director; Fujitsu European Centre for Information Technology Ltd.; Longwalk Road; Stockley Park, Uxbridge UB11 1AB; UNITED KINGDOM;


Imperial Chemical Industries

Modeling of nitrocellulose BDE's, polymers; dissolving its central research group of molecular modeling by end of 1999 in favor of assignment to business units

Steve Rogers [See also John Kendrick, Huntsman, Belgium]


Dr. Steven Rogers; ICI Wilton; Middlesborough TS90 8JE; UNITED KINGDOM





Lubrizol UK


[Anne Chaka, Lubrizol USA]







Molecular Simulations, Inc. (MSI)

Integrated software for molecular and materials modeling

Mike Stapleton

Dr Mike Stapleton; MSI; 240/250 The Quorum, Barnwell Road; Cambridge CB5 8RE; UNITED KINGDOM

44 (1223) 413300

44 (1223) 413301


Oxford Materials Ltd

Computational materials modeling of paints, coatings and resins, biomaterials, and personal care; 1993 spinoff of Oxford Molecular.

Elizabeth Colbourn

Dr Elizabeth Colbourn; Bolesworth Road; Tattenhall, Cheshire CH3 9HL; UNITED KINGDOM

(44) 1829 771566

(44) 1829 771578


SmithKline Beecham plc

Drug discovery

Colin Edge, Christine Richardson


Dr Colin Edge or Dr Christine Richardson, SmithKline Beecham Pharmaceuticals, New Frontiers Science Park, Third Avenue, Harlow, Essex, CM19 5AW


Glaxo Wellcome plc

Drug development and production [Also, Dr Hann is Membership Secty, Molecular Graphics Modeling Society,]

Michael M. Hann

Dr. Michael M. Hann; Glaxo Wellcome plc; Research and Development Medicines Research Centre; Gunnels Wood Road; Stevenage; Hertfordshire SG1 2NY; UNITED KINGDOM


Pfizer Central Research UK

Discovery of novel therapeutics - Macromolecular structure determination, chemoinformatics, molecular modelling of protein molecules

Catherine Burt;

Dr. Catherine Burt; Pfizer, Computational Chemistry; PC 557; Sandwich, Kent CT13 9NJ; UNITED KINGDOM

(44) 1304 648464

(44) 1304 658463


Schlumberger Cambridge Research Laboratory

Additives for setting cement

Edo Boek

Dr. Edo Boek; Schlumberger Cambridge Research Laboratory; Madingley Road; Cambridge CB3 0HG; UNITED KINGDOM






Design (by computer) cement setting retarders, novel cross-linkers for hydraulic fracturing polymer based fluids, and new scale inhibitors; simulate water swelling of smectite clays to propose new organic clay-swelling inhibitor molecules; study layered double hydroxides and their inorganic and organic intercalates

Also see Peter Coveney, University of London, founder of the group







Unilever Research

Predict product structures; kinetics of phase transition and fluid flow in complex geometries; dissolution of powder aggregates under shear flow, deposition of polymers on hair and textiles, flow of actives across transdermal adhesives, and pressure-driven flow in nitrocellulose ; polymer phase separation; surfactants at oil-water interfaces; Computational Chemistry Workbench

Dominic J. Tildesley,,
Polymer phase sepn:

Dr. Dominic J. Tildesley; Head of Measurement Science, Unilever Research; Port Sunlight Laboratory; Quarry Road East; Bebington, Wirral; Merseyside L63 3TW; UNITED KINGDOM

(44) 151-641-3000


Avecia (formerly Zeneca Specialty Chemicals)

Corrosion and scale inhibition [Bromley L.A., Buckley A.M., Chlad M., Davey R.J., Drewe S., Finlan G.T., J. Colloid Int. Sci., 164, 498-502, 199

Dr Michael M.H. Charlton,,

Dr Michael M.H. Charlton; Avecia; Manchester; ENGLAND


Daresbury Laboratory, Theoretical and Computational Science







Computational Materials Science Group; UKCP

Nicholas M Harrison;

Dr. Nicholas M (Nic) Harrison, Head; Materials and Industrial Applications Group; DCI, Daresbury Laboratory; Daresbury, Warrington, WA4 4AD; UNITED KINGDOM

(44) 1925 603334

(44) 1925 603634



Quantum Chemistry Group; GAMESS-UK

Martyn F. Guest

Dr. Martyn F. Guest






Molecular Simulation Group

William Smith

Dr. William Smith



Collaborative Computational







CCP1: The electronic structure of molecules


CCP2: Continuum States of Atoms and Molecules


CCP3: The Computer Simulation of Surface Structure and Properties


CCP4: Macromolecular Crystallography


CCP5: Computer simulation by molecular dynamics, Monte Carlo and molecular mechanics of liquid and solid phases



The Royal Institution of Great Britain, Davy-Faraday Research Laboratory

Catalytic sites in titanosilicates and SAPOs

C. Richard A. Catlow,,,

Prof. C. Richard A. Catlow; 21 Albemarle Street; London W1X 4BS; UNITED KINGDOM

(+44) 0 171 670 2901


Royal Society of Chemistry, Molecular Modeling Group

Stimulate the use and application of molecular modelling and related methods in Industry

Chair: Elizabeth Colbourn; Secretary: Darren R Flower

Dr Darren R Flower, The Edward Jenner Institute for Vaccine Research; Compton, Newbury, Berkshire RG20 7NN; UNITED KINGDOM

44 (0) 1635 577954

44 (0) 1635 577901


Consortium for MPP Supercomputing in Materials Chemistry






Computational Chemistry Working Party

Collaboration, meetings, shared computing facilities and software

Chaired by N. Handy of Cambridge






UKCP (UK Car-Parrinello Consortium)

9 partners including Daresbury (Philip Lindan) and MSI; Chaired by Mike Gillan






University of Bath

Theoretical condensed matter physics, surface structure, surface chemistry and catalysis, high-energy electron diffraction theory; UKCP

David Bird

Prof. David Bird; Physics Department, University of Bath; Claverton Down; Bath BA2 7AY; UNITED KINGDOM

44 1225-826586

44 1225-826110


Cambridge University, Department of Chemistry, Theoretical Chemistry

Quantum chemistry, density functional theory (DFT) and theoretical spectroscopy

Nicholas Handy;

Prof Nicholas Handy

(44) 1223 336373

(44) 1223 336362



Complex liquids or "soft" condensed matter

Jean-Pierre Hansen

Prof. Jean-Pierre Hansen; Department of Chemistry, Theoretical Chemistry; Cambridge University; Lensfield Road, Cambridge, CB2 1EW; UNITED KINGDOM

(44) 1223 336376

(44) 1223 336362



Potential energy surfaces for transition states and glass structures

David Wales

Prof. David Wales; Department of Chemistry, Theoretical Chemistry; Cambridge University; Lensfield Road, Cambridge, CB2 1EW; UNITED KINGDOM

(44) 1223 336354



Simulations of liquids and solutions, including hybrid methods

Michiel Sprik

Prof. Michiel Sprik; Department of Chemistry, Theoretical Chemistry; Cambridge University; Lensfield Road, Cambridge, CB2 1EW; UNITED KINGDOM

(44) 1223 336314


Cambridge University, Theory of Condensed Matter Group

CASTEP (CAmbridge Serial Total Energy Package); CETEP (Cambridge Edinburgh Total Energy Package) for massively parallel computers; UKCP

Michael C. Payne

Prof. Michael C. (Mike) Payne, Cavendish Laboratory; University of Cambridge; Madingley Road; Cambridge CB3 0HE; UNITED KINGDOM

(44) 1223-337381; Sec: (44) 1223-337254

(44) 1223-337356


University of Edinburgh, Department of Chemical Engineering

Modeling of adsorption

Nigel Seaton,

Nigel Seaton, Prof of Interfacial Engineering; The Kenneth Denbigh Chemical Engineering Building; King's Buildings; Mayfield Road; University of Edinburgh; Edinburgh EH9 3JL; UNITED KINGDOM

44 131 650 4867

44 131 650 6551


University of Edinburgh, Department of Physics

Computational condensed matter theory; UKCP

Graeme Ackland

Dr. Graeme Ackland; University of Edinburgh, Department of Physics; King's Buildings; Mayfield Road; Edinburgh EH9 3JZ; SCOTLAND

44 131-650-5299

44 131-650-5212


Cambridge University, Department of Materials Science and Metallurgy

Modelling interfaces and defects in solid-state materials, particularly grain boundaries; UKCP

Paul D. Bristowe

Dr. Paul D. Bristowe; Department of Materials Science and Metallurgy; University of Cambridge; Pembroke Street; Cambridge CB2 3QZ; UNITED KINGDOM

(44) 1223-334305

(44) 1223-334567


Imperial College of Science, Technology and Medicine

Molecular simulations; Editor, "Molecular Simulations"

Nicholas Quirke

Prof Nicholas Quirke; Department of Chemistry; Imperial College of Science, Technology and Medicine; Exhibition Road; London SW7 2AY; ENGLAND

44 171 594 5727, 44 171 594 5816

44 171 594 5804




Henry Rzepa

Dr. Henry Rzepa; Department of Chemistry; Imperial College of Science, Technology and Medicine; Exhibition Road; London SW7 2AY; UNITED KINGDOM

44 171 594 5774

44 171 594 5804


Imperial College of Science, Technology and Medicine

Monte Carlo simulation of liquid crystals; equations of state; past Editor of "Molecular Physics"

George Jackson

Dr. George Jackson; Department of Chemical Engineering; Imperial College of Science, Technology and Medicine; Prince Consort Road; London SW7 2BY; UNITED KINGDOM

44 171 594 5640

44 171 594 5604


University of Leeds, Interdisciplinary Research Centre in Polymer Science and Technology

Modeling of polymers

Tom McLeish, Geoff Davies

Prof. T.C.B. McLeish; University of Leeds, Dept of Physics and Astronomy; Leeds LS2 9JT; UNITED KINGDOM

44 113 233 3845

44 113 233 3846,


University of Manchester Institute of Science and Technology (UMIST), Molecular Simulation Laboratory

Organic and biological modeling

Julian Clarke

Prof. Julian Clarke, PO Box 88, Sackville Street, Manchester, M60 1QD; UNITED KINGDOM

44 161 200 4526

44 161 200 4483


Oxford University, Physical & Theoretical Chemistry Laboratory

Molecular simulation of zeolites, glasses; UKCP

Paul A. Madden

Prof. Paul A. Madden; Physical & Theoretical Chemistry Laboratory; Department of Chemistry, Oxford University; South Parks Road; Oxford, OX1 3QZ; UNITED KINGDOM

44 (0) 1865 275 426

44 (0) 1865 275 410


Oxford University, Department of Materials, Materials Modeling Laboratory

Modeling of materials across length scales from electronic to continuum

David Pettifor

Prof. David G. Pettifor; Oxford University, Department of Materials; Parks Road; Oxford OX1 3PH; UNITED KINGDOM

44 1865 273751, 273700

44 1865 273789


Oxford University, Theoretical Physics, Condensed Matter Group

Statistical mechanics and soft condensed matter: phase equilibria and rheology for miscible and immiscible binary and ternary fluids, amphiphilic systems, polymer solutions and colloidal suspensions

Julia M. Yeomans

Dr Julia M. Yeomans; Oxford University; Department of Physics, Theoretical Physics; 1, Keble Road; Oxford, OX1 3NP; 44 UNITED KINGDOM

44 1865 273992

44 1865 273947


University of London, Queen Mary & Westfield College

Materials modeling by molecular simulation, particularly mesoscale modeling of soft condensed matter

Peter Coveney

Peter Coveney; University of London, Queen Mary & Westfield College; Department of Chemistry; Mile End Road; London E1 4NS; UNITED KINGDOM

(44)171 775 3253

(44) 181 981 8745


Queen's University of Belfast, School of Mathematics and Physics, Atomistic Simulation Group

Nanoscale materials modeling; UKCP

Mike W. Finnis

Prof. M. W. Finnis; Atomistic Simulation Group; School of Mathematics and Physics; Queen's University of Belfast; Belfast BT7 1NN; NORTHERN IRELAND

44 1232 335330

44 1232 241958


University College London, Department of Physics and Astronomy

Surface chemistry, liquid semiconductors; Conquest O(N) code; UKCP

Michael J Gillan,

Prof. Michael J Gillan; University College London, Physics and Astronomy; Gower Street; London WC1E 6BT; UNITED KINGDOM

44 171 380 7049

44 171 391 1360


University College London, Department of Geological Sciences

Ab initio predictions for mineral and crystal structure and properties

G. David Price

Prof. G. David Price; University College London, Department of Geological Sciences; Gower Street; London, WC1E 6BT; UNITED KINGDOM

44 171 380 7083

44 171 387 1612


University College London, Biomolecular Structure and Modelling

Analyze and predict protein structure and function

Janet M. Thornton;

Prof. Janet M. Thornton, Head of Biomolecular Structure and Modelling Group; Department of Biochemistry and Molecular Biology; University College London; Darwin Building, Gower Street; London WC1E 6BT; UNITED KINGDOM

44 71 380 7048, secretary 44 71 380 7033

44 71 380 7193



Organization (Industrial, then academic)


Contact person

Web pages

Mail address














Asahi Chemical Industry Co., Ltd


Tetsuya Yamamoto

Dr. Tetsuya Yamamoto; Asahi Chemical; 2-1, Samejima; Fuji, Shizuoka; JAPAN 416





Polymers, biomolecules, rheology

Dr. Takeshi Aoyagi


Dr. Takeshi Aoyagi (Asahi Chemicals, Shizuoka); in care of Doi Project; Research & Education Center; Nagoya University; Furo-cho, Chikusa-ku; Nagoya 464-8601 JAPAN



  Banyu Pharmaceutical Co., Ltd. Pharmaceuticals Mr. Masaya Seko   Mr. Masaya Seko; Associate Director, Chief Executive's Office, Banyu Pharmaceutical Co., Ltd.   81-3-3245-1984  
  Eisai Co., Ltd. (Tsukuba) Pharmaceuticals; developed Aricept (for Alzheimer's) Dr. Kawakami          
  Fujisawa Pharmaceutical Co., Ltd. (Osaka) Pharmaceuticals Dr. Nakanishi          
  Japan Tobacco Inc. (Osaka) Pharmaceuticals Dr. Okada, Dr. Okajima          


Mitsubishi Chemical Co.

Metallocenes, materials

Mr. Yukikazu Natori


Mr. Yukikazu Natori, General Manager of R&D Strategy Dept, Yokohama Research Center






Dr. Takeshi ISHIKAWA, head of group on computational chemistry and physics




Shinichiro Nakamura


Dr. Shinichiro Nakamura, Mitsubishi Chemical Corp., Research and Development Div.; 1000, Kamoshida-cho; Aoba-ku; Yokohama 277; JAPAN

45 963 3265

45 963 3947




Dr. Nakanishi


Dr. Nakanishi; Mitsubishi Chemical Co.; 1000, Kamoshida-Cho; Midori-Ku; Yokohama; JAPAN







Dr. Ryuichi Hasegawa


Dr. Ryuichi Hasegawa; Computational Chemistry; Chemical Science Laboratories; Yokkaichi Plant; Mitsubishi Chemical Corporation; 1, Toho-cho; Yokkaichi Mie 510-8530 JAPAN



    Biological applications Dr. Keiji Okazaki   Dr. Keiji Okazaki; Research Associate; Computational Science Laboratory, Chemical Science Research Sector; Mitsubishi Chemical Corp.   81-45-963-3947


Mitsubishi Heavy Industry Co.


Dr. Izumi


Dr. Izumi





Mitsui Chemical Inc.


Dr. Heng Phara, Yokohama


Dr. Heng Phara, Yokohama







Dr. Takashi Igarashi


Dr. Takashi Igarashi, Mitsui Chemicals; in care of Doi Project; Research & Education Center; Nagoya University; Furo-cho, Chikusa-ku; Nagoya 464-8601 JAPAN



  Sankyo Co., Ltd. Chemicals and pharmaceuticals Dr. Shuichi Miyamoto   Dr. Shuichi Miyamoto; Sankyo Co., Ltd.; Exploratory Chemistry Research Laboratories; 1-2-58, Hiromachi; Shinagawa-ku; Tokyo 140-8710; JAPAN 81-3-3492-3131 ext. 4256 81-3-5436-8570


Sumitomo Chemical Co. Ltd.


Dr. Ishida, RSI Tsukuba, Tsukuba


Dr. Ishida, RSI Tsukuba, Tsukuba




  Takeda Chemical Industries, Ltd. (Osaka) Pharmaceutical Dr. Yamamoto          
  Taisho Pharmaceutical Co., Ltd. (Tokyo) Pharmaceuticals, MD modeling of membrane, special hardware for MD (MD engine); cited as biggest molecular modeling group in Japan Dr. Kitamura          
    Molecular dynamics modeling Dr. Hiroo Miyagawa   Dr. Hiroo Miyagawa; Research Scientist, Molecular Science Lab.; Medicinal Research Laboratories; Taisho Pharmaceutical Co., Ltd.;   81-48-652-7254
  Tanabe Pharmaceutical Co., Ltd. Pharmaceuticals, molecular dynamics Dr. Hiroki Shirai   Dr. Hiroki Shirai; Research Scientist,   81-6-6300-2590


Teijin Ltd


Nobuharu Izawa


Nobuharu Izawa





Toshiba R&D

Quantum chemistry for reaction modeling

Dr. Yuusuke Sato


Dr. Yuusuke Sato; Toshiba R&D; Mechanical Systems Lab; 1, Komukai Toshiba-Cho; Saiwai-Ku, Kawasaki 210-8582, JAPAN


Ube Industries


Dr. Koga, Tokyo






  Yamanouchi Pharmaceutical Co., Ltd. (Tsukuba) Pharmaceuticals; X-ray solution of structures Dr. Fujita          


RIKEN, The Institute of Physical and Chemical Research

Special-purpose computers for molecular dynamics, homology search; interpretation of X-ray diffraction for 3-D structure of matter

Toshikazu EBISUZAKI;

Dr. Toshikazu EBISUZAKI; Computational Science Laboratory; RIKEN, The Institute of Physical and Chemical Research; 2-1 Hirosawa; Wako-shi, Saitama, 351-0198; JAPAN



      Mr. Toru Yao   Mr. Toru Yao; Genomic Sciences Planning Office, RIKEN   81-48-467-9790


Fuji Film, Ashigara Research Laboratory


Dr. Hiroo Fukunaga


Dr. Hiroo Fukunaga; Fuji Film, Ashigara Research Laboratory







Dr. Tadahiro Ozawa


Dr. Tadahiro Ozawa





Institute for Molecular Science (CCIMS), Okazaki National Research Institutes,





      Dr. Yuko Okamoto Dr. Yuko Okamoto; Department of Theoretical Studies; IMS; Okazaki, Aichi 444-8585; JAPAN 81-564-55-7301 (Off), 7307 (Secty) 81-564-53-4660


Joint Research Center for Atom Technology (JRCAT), Theory Group, Tsukuba

Electronic structure of solids; atomic and molecular processes in solids and on solid surfaces

Dr. K. Terakura;

Dr. Kiyoyuki TERAKURA; JRCAT, Tsukuba; Ibaraki 305; JAPAN





Semiconductors [Dr Uda is formerly from Hitachi]

Dr. T. Uda


Dr. Tsuyoshi UDA; JRCAT, Tsukuba; Ibaraki 305; JAPAN


New Energy and Industrial Technology Development Organization (NEDO)

Semi-governmental organization under MITI

Mr. Shuji Yumitori

Mr. Shuji Yumitori (NEDO); 29th Floor, Sunshine 60 Bldg.; 1-1 Higashi-Ikebukuro 3-chome; Toshima-ku, Tokyo 170-6028 JAPAN




New Energy and Industrial Technology Development Organization (NEDO)

Semi-governmental organization under MITI

Chee Chin Liew


Dr. Chee Chin Liew; Tohoku National Industrial Research Institute; 4-2-1 Nigatake; Sendai 983-8551; JAPAN


Tohoku University

Institute for Chemical Reaction Science; 2-1-1, Katahira; Aobaku-ku; Sendai, 980-77; JAPAN






Laboratory for Molecular Materials Design: Catalysts, membranes, ceramics, electronic devices, tribology; Integrating computational chemistry methods [Organizer of molecular-simulation sessions for Japanese Chemical Engineering society]

Akira Miyamoto

Prof. Akira Miyamoto; Laboratory for Molecular Materials Design; Tohoku University




Profs. K. ARAI and H. INOMATA


Profs. K. ARAI and H. INOMATA





Osaka University, Department of Chemical Scence and Engineering

Molecular simulation for supercritical fluids, adsorption

Tomoshige Nitta; Kazunari Ohgaki;;

Prof. Tomoshige Nitta

  Osaka University, Institute for Protein Research   Prof. Haruki Nakamura   Prof. Haruki Nakamura; Osaka University, Institute for Protein Research 81-6-6879-4310 81-6-6879-4310


Hosei University

Molecular simulation for diffusion near the critical point

Yosuke Kataoka


Prof. Yosuke Kataoka





Meiji University

Adsorption on zeolites (expt and modeling)

K. Chihara


Dr. K. Chihara; Dept. Ind. Chem.; Meiji University; 1-1-1 Higashi-mita, Tama-ku; Kawasaki 214-8571; JAPAN


Univ. Nagoya

Water and supercritical fluids

H. Ohmine,

H. Ohmine; Theoretical Chemistry Laboratory






Polymers, biomolecules, rheology

Masao Doi (in Japanese)

Prof. Masao Doi, Complex Fluids Laboratory, Dept of Applied Physics; University of Nagoya; Furo-cho; Chikusa-ku, Nagoya 464-01; JAPAN

(052) 781-5111

(052) 789-3719


Kyoto University

Protein modeling

Nobuhiro Go

Prof. Nobuhiro Go






Quantum physical chemistry

H. Nakatsuji (in Japanese)

H. Nakatsuji







S. Kato


S. Kato














Univ. Tokyo, Applied Chemistry

Multi-configuration methods; Applications to material design: nanostructures, chiral crystallization, resolving reagants

Kimihiko Hirao

Kimihiko Hirao


Univ. Hiroshima


Misako Aida


Misako Aida





Tokyo Metropolitan University, ChE









Kurashiki University, ChE









Kyushu University, ChE


Profs. Y. ARAI and Y. IWAI group


Profs. Y. ARAI and Y. IWAI group















Computer simulation including molecular dynamics, Monte Carlo Methods and molecular modelling on biomolecules in water environment

Prof. Mu-Shik Jhon

Prof. Mu-Shik Jhon














National Chiao Tung University

Self-assembled monolayers on gold

Ta-Wei Li


Dr. Ta-Wei Li, Department of Applied Chemistry; National Chiao Tung University; 1001 Ta Hsueh Rd.; Hsinchu 300 TAIWAN


Institute of Biomedical Sciences, Academia Sinica


Carmay Lim

Dr Carmay Lim; Institute of Biomedical Sciences, Academia Sinica ; 1001 Ta Hsueh Rd.; Hsinchu 300; TAIWAN





Chemistry Department, National Tsing Hua University


















IIS Bangalore - Biophysical, Chemical, Solid-State Institute










Organization (Industrial, then academic)


Contact person

Web pages

Mail address





Australian National University, Research School of Chemistry

Methods of computational quantum chemistry; Computational organic chemistry; Free radical chemistry; Enzyme-mediated chemistry; Polymer chemistry

Leo Radom,

Leo Radom; Australian National University, Research School of Chemistry; Canberra ACT 0200; AUSTRALIA

(61)-2-6249 4258

(61) 2-6249 0750


Brisbane Molecular Modeling Group

Academic research on computational chemistry applications including drug design

Michael Dooley

Dr. Michael Dooley; Brisbane Molecular Modeling Group; Center for Drug Design and Development, University of Queensland; Brisbane Qld 4072 Australia

61 7 3365-1292

61 7 3365-1990


University of Tasmania, Catalysis and Catalyst Modelling Group

Biologically active materials, reaction mechanisms of organic chemistry

Brian F Yates

Dr Brian F Yates; GPO Box 252C, Hobart TAS 7001; AUSTRALIA

61 3 6226 2167

61 3 6226 2858

Last Updated on July 17, 2000
By Phillip R Westmoreland