Publications




Christoph Bratschi, Hanspeter Huber, Debra J. Searles
J. Chem. Phys. 126, 164105 (2007).

Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. II. Molecular liquid-vapor results for carbon dioxide


Christoph Bratschi, Hanspeter Huber
J. Chem. Phys. 126, 164104 (2007).

Non-Hamiltonian molecular dynamics implementation of the Gibbs ensemble method. I. Algorithm


Stefka Tsintsarska, Hanspeter Huber
Mol. Phys. 105, 25 (2007).

The equilibrium constant of carbon dioxide dimerization and the lifetime of the dimer


Inna V. Boychenko, Hanspeter Huber
J. Chem. Phys. 124, 014305 (2006).

Beyond the resonant dipole interaction model: Resolution of a discrepancy between experimental and calculated structures of the carbon dioxide planar trimer


Debra J. Searles, Hanspeter Huber
in "Electronic Excitations in Liquefied Rare Gases", ed. W. F. Schmidt, E. Illenberger, American Scientific Publishers, California, 2005.

Ground State Properties of Rare Gas Fluids and their Microscopic Foundation


Debra J. Searles, Hanspeter Huber
in "Calculation of NMR and EPR Parameters, Theory and Applications", ed. M. Kaupp, M. Bühl, V. G. Malkin, Wiley-VCH, Weinheim, 2004.

Molecular Dynamics and NMR Parameter Calculations


Markus G. Müller, Edme H. Hardy, Patrick S. Vogt, Christoph Bratschi, Barbara Kirchner, Hanspeter Huber, Debra J. Searles
J. Am. Chem. Soc. 126, 4704-4710 (2004).

Calculation of the Deuteron Quadrupole Relaxation Rate in a Mixture of Water and Dimethyl Sulfoxide


Muthusamy Venkatraj, Christoph Bratschi, Hanspeter Huber, Robert J. Gdanitz
Fluid Phase Equilibria 218, 285-289 (2004).

Monte Carlo simulations of vapor-liquid equilibria of neon using an accurate ab initio pair potential


Markus G. Müller and Hanspeter Huber
Collect. Czech. Chem. Commun. 68, 2292-2296 (2003).

Linear Scaling with Cluster Size for Calculations of NMR Properties in Liquids


Edme H.Hardy, Markus G. Müller,Patrick S.Vogt,Christoph Bratschi, Barbara Kirchner, Hanspeter Huber, Debra J. Searles
J. Chem. Phys. 119, 6184-6193 (2003).

How approximate is the experimental evaluation of quadrupole coupling constants in liquids? A novel computational study


Muthusamy VENKATRAJ, Markus G. MÜLLER, Hanspeter HUBER, and Robert J. GDANITZ
Collect. Czech. Chem. Commun. 68, 627-643 (2003).

Calculation of thermodynamical, transport and structural properties of neon in liquid and supercritical phases by molecular dynamics simulations using an accurate ab initio pair potential


Debra J. Searles and Hanspeter Huber
Encyclopedia of Nuclear Magnetic Resonance Vol. 9 Advances in NMR, 215-226, John Wiley & Sons, Chichester, 2002.

Accurate Determination of Nuclear Quadrupole Coupling Constants and other NMR Parameters in Liquids from the Combination of Molecular Dynamics Simulations and ab initio Calculations


Hanspeter Huber, Barbara Kirchner, Debra J. Searles
J. Mol. Liquids 98-99, 71-77 (2002).

Is There an Iceberg Effect in the Water/DMSO Mixture? Some Information from Computational Chemistry.


Markus G. Müller, Barbara Kirchner, Patrick S. Vogt, Hanspeter Huber, Debra J. Searles
Chem. Phys. Letters 346, 160-162 (2001).

Electric field gradients are highly pair-additive.


Anthony J. Dyson, Hanspeter Huber
Helv. Chim. Acta 84, 1355-1362 (2001).

The CO2 Trimer: Between Gas and Fluid Phase.


Patrick S. Vogt, Rail Liapine, Barbara Kirchner, Anthony J. Dyson, Hanspeter Huber, Gianluca Marcelli and Richard J. Sadus
Phys. Chem. Chem. Phys. 3, 1297-1302 (2001).

Molecular simulation of the vapour-liquid phase coexistence of neon and argon using ab initio potentials.


Gudrun Gann, Patrick S. Vogt, Hanspeter Huber
Chem. Phys. 263, 333-337 (2001).

A relation between the systematic errors of a quantum chemical potential and of fluid properties calculated from it.


Barbara Kirchner, Debra J. Searles, Anthony J. Dyson, Patrick S. Vogt, and Hanspeter Huber
J. Am. Chem. Soc. 122, 5379-5383 (2000).

Disproving the Iceberg Effect? A Study of the Deuteron Quadrupole Coupling Constant of Water in a Mixture with Dimethyl Sulfoxide via Computer Simulations.


Manfred Holz, Ralf Haselmeier, Anthony J. Dyson, Hanspeter Huber
Phys. Chem. Chem. Phys. 2, 1717-1720 (2000).

On the density dependence of the rotational dynamics of carbon dioxide and its 17O quadrupole coupling constant.


Asger Halkier, Barbara Kirchner, Hanspeter Huber, Michal Jaszunski
Chem. Phys. 253, 183-191 (2000).

Nuclear quadrupole coupling constant of 21Ne in the neon dimer and its influence on the T1 NMR relaxation time in fluid neon.


Till Pfleiderer, Isabella Waldner, Helmut Bertagnolli, Klaus Tödheide, Barbara Kirchner, Hanspeter Huber and Henry E. Fischer
J. Chem. Phys. 111, 2641-2646 (1999)

The structure of fluid argon from high-pressure neutron diffraction and ab initio molecular dynamics simulations.


Hanspeter Huber, Anthony J. Dyson and Barbara Kirchner
Chem. Soc. Rev. 28, 121-133 (1999)

Calculation of bulk properties of liquids and supercritical fluids from pure theory.


Gerold Steinebrunner, Anthony J. Dyson, Barbara Kirchner and Hanspeter Huber
Collect. Czech. Chem. Commun. 63, 1177-1186 (1998)

Ab initio calculation of transport properties of supercritical carbon dioxide.


Gerold Steinebrunner, Anthony J. Dyson, Barbara Kirchner, and Hanspeter Huber
J.Chem.Phys. 109, 3153-3160 (1998)

Structural and thermodynamic properties of fluid carbon dioxide from a new ab initio potential energy surface.


Barbara Kirchner, Elena Ermakova, Gerold Steinebrunner, Anthony J. Dyson and Hanspeter Huber
Mol. Phys. 94, 257-268 (1998).

Ab initio calculation of the nmr spin-lattice relaxation time and the diffusion coefficient of 21Ne in liquid and supercritical states.


Barbara Kirchner, Elena Ermakova, Jan Solca and Hanspeter Huber
Chem. Eur. J. 4, 383-388 (1998)

Chemical accuracy obtained in an ab initio molecular dynamics simulation of a fluid by inclusion of a three-body potential.


Elena Ermakova, Jan Solca, Gerold Steinebrunner and Hanspeter Huber
Chem. Eur. J. 4, 377-382 (1998)

Ab initio calculation of a three-body potential to be applied in simulations of fluid neon.


Jan Solca, Anthony J. Dyson, Gerold Steinebrunner, Barbara Kirchner, and Hanspeter Huber
J. Chem. Phys. 108, 4107-4111 (1998)

Melting curves for neon calculated from pure theory.


Jan Solca, Anthony J. Dyson, Gerold Steinebrunner, Barbara Kirchner, and Hanspeter Huber
Chem. Phys. 224, 253-261 (1997)

Melting curve for argon calculated from pure theory.


Barbara Kirchner, Hanspeter Huber, Gerold Steinebrunner, Helmut Dreizler, Jens-Uwe Grabow, Ilona Merke
Z.Naturforsch. 52a, 297-305 (1997)

ab initio Calculation of 33S Quadrupole Coupling Constants. Reanalysis of the 33S Hyperfine Structure in the Rotational Spectrum of Thiirane.


Hanspeter Huber, Barbara Kirchner, Jan Solca and Gerold Steinebrunner
Chem.Phys.Letters 266, 388-390 (1997)

An unusual basis set superposition error in the electric field gradient of the neon dimer calculated with bond functions.


Vladimir G. Malkin*, Olga L. Malkina, Gerold Steinebrunner and Hanspeter Huber*
Chem. Eur. J., 2, 452 (1996).

Solvent effect on the NMR chemical shieldings in water calculated by a combination of molecular dynamics and density functional theory.


Marc Welker, Gerold Steinebrunner, Jan Solca, and Hanspeter Huber
Chem. Phys. 213, 253 (1996)

Ab initio calculation of the intermolecular potential energy surface of (CO2)2 and first applications in simulations of fluid CO2.


Elena Ermakova, Jan Solca, Hanspeter Huber, and Dominik Marx
Chem. Phys. Letters 246, 204 (1995)

Many-body and quantum effects in the radial distribution function of liquid neon and argon.


Elena Ermakova, Jan Solca, Hanspeter Huber, and Marc Welker
J. Chem. Phys. 102, 4942 (1995).

Argon in condensed phase: Quantitative calculations of structural, thermodynamic and transport properties from pure theory.


Rolf Eggenberger, Hanspeter Huber, and Marc Welker
Chem. Phys. 187, 317 (1994).

Neon in condensed phase: Quantitative calculations of structural, thermodynamic and transport properties from pure theory.


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Marc Welker
Mol. Phys. 82, 689 (1994).

A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase.


Hanspeter Huber
Z. Naturforsch. 49a, 103 (1994).

Calculation of Quadrupole Coupling Constants: From Gas to Liquid.


Shaochun You, Markus Neuenschwander, Hanspeter Huber
Helv. Chem. Acta 76, 2111 (1993).

143. Oxidative Coupling of 6,6-Dimethylpentafulvenyl Anion


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Marc Welker
Chem. Phys. 177, 91 (1993).

Spin-Lattice Relaxation Time and Quadrupole Coupling Constant of 21Ne in Liquid Neon.


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles, and Marc Welker
J. Comp. Chem. 14, 1553 (1993).

Use of Molecular Dynamics Simulations with Ab Initio SCF Calculations for the Determination of the Deuterium Quadrupole Coupling Constant in Liquid Water and Bond Lengths in Ice.


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker
Mol. Phys. 80, 1177 (1993).

The Use of Molecular Dynamics Simulations with ab initio SCF Calculations for the Determination of the Oxygen-17 Quadrupole Coupling Constant in Liquid Water.


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker
J. Chem. Phys. 99, 9163 (1993).

Thermodynamical and structural properties of Neon in the liquid and supercritical states obtained from ab initio calculations and molecular dynamics simulations.


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles and Marc Welker
J. Phys. Chem. 97, 1980 (1993).

Calculation of Transport Properties of Neon in the Liquid, Supercritical, and Gaseous state by Molecular Dynamics Simulations Applying an ab Initio Pair Potential.


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles, and Marc Welker
J. Chem. Phys. 97, 5898 (1992).

Ab initio calculation of the deuterium quadrupole coupling in liquid water.


Martin Nikles, Daniel Bur, Urs Séquin, Hanspeter Huber
Helv. Chem. Acta 75, 1651 (1992).

Conformational Analysis of 1,2:3,4-Diepoxides: Ab Initio and semiempirical molecular-orbital calculations


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles, Marc Welker
Chem. Phys. 164, 321 (1992).

Ab initio calculation of the shear viscosity of neon in the liquid and hypercritical state over a wide pressure and temperature range


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles, Marc Welker
Mol. Phys. 76, 1213 (1992).

Ab initio calculation of the thermal conductivity of neon in the liquid and hypercritical state over a wide pressure range


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber, Debra Searles, Marc Welker
J. Mol. Spectrosc. 151, 474 (1992).

Calculations of 17O nuclear quadrupole coupling constants


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Debra Searles
Chem. Phys. Letters 183, 223 (1991).

Basis set superposition errors in intermolecular structures and force constants


Rolf Eggenberger, Stefan Gerber, Hanspeter Huber and Debra Searles
Chem. Phys. 156, 395 (1991).

Ab initio calculation of the second virial coefficient of neon and the potential energy curve of Ne2


Rolf Eggenberger, Stefan Gerber and Hanspeter Huber
Mol. Phys. 72, 433 (1991).

The carbon dioxide dimer


Minh Tho Nguyen, Betty Coussens, L. G. Vanquickenborne, Stefan Gerber and Hanspeter Huber
Chem. Phys. Letters 167, 227 (1990).

Calculated properties of the weak complexes between methane and hydrogen cyanide


Stefan Gerber and Hanspeter Huber
J. Mol. Spectrosc. 138, 315 (1989).

Additivity in the deuterium quadrupole coupling constants of azines


Eckhard Fliege, Helmut Dreizler, Stefan Gerber and Hanspeter Huber
J. Mol. Spectrosc. 137, 24 (1989).

Refinement of the deuterium quadrupole coupling in D15NO3: Combined experimental and theoretical results


Stefan Gerber and Hanspeter Huber
J. Mol. Spectrosc. 134, 168 (1989).

Accurate calculations of D nuclear quadrupole coupling constants including electron correlation on the MP4 level


Stefan Gerber and Hanspeter Huber
Chem. Phys. 134, 279 (1989).

Calculations of 14N nuclear quadrupole coupling constants including electron correlation


Stefan Gerber and Hanspeter Huber
J. Phys. Chem. 93, 545 (1989).

Calculation of 7Li quadrupole coupling constants with basis sets of high local quality


Stefan Gerber and Hanspeter Huber
Coll. Czech. Chem. Commun. 53, 1989 (1988).

The sulfur dioxide-hydrogen fluoride complex. Additional information to the experiment from ab initio calculations


Stefan Gerber and Hanspeter Huber
Z. Naturforsch. 42a, 753 (1987).

The calculation of 14N quadrupole coupling constants with basis sets of high local quality


Peter Bönzli, Albin Otter, Markus Neuenschwander, Hanspeter Huber, Hans Peter Kellerhals
Helv. Chim. Acta 69, 1052 (1986).

1H-and 13C-NMR Investigation of Pentafulvenes


Evi Honegger, Hanspeter Huber, Edgar Heilbronner, William P. Dailey, and Kenneth B. Wiberg
J. Am. Chem. Soc. 107, 7172 (1985).

The PE spectrum of [1.1.1]propellane: evidence for a non-bonding MO?


Hanspeter Huber
J. Chem. Phys. 83, 4591 (1985).

Deuterium quadrupole coupling constants. A theoretical investigation


Rudolf Zahradník, Bohdan Schneider, Pavel Hobza, Zdenek Havlas, Hanspeter Huber
Can. J. Chem. 63, 1639 (1985).

Discriminative interactions between chiral molecules: internal discrimination in 1,2-difluorohydrazine


Hanspeter Huber
J. Mol. Struct. (Theochem) 121, 281 (1985).

Near-Hartree-Fock energies and structures of even- and odd-membered Hn+ clusters (n≤13) obtained with floating basis sets


Hanspeter Huber
J. Mol. Spectrosc. 111, 26 (1985).

Refined quantum chemical calculations of deuterium quadrupole coupling constants and their contribution to the resolution of experimental ambiguities


Hanspeter Huber, Peter Diehl
Mol. Phys. 54, 725 (1985).

Near-Hartree-Fock calculation of the electric field gradients and their first and second derivatives with respect to the bond-length at the location of the deuterium nucleus


Hanspeter Huber
J. Mol. Struct. (Theochem) 121, 207 (1985).

The electric field gradient at hydrogen and its first and second derivatives with respect to the X-H bond-length for first and second-row hydrides


Hanspeter Huber
Chem. Phys. Letters 112, 133 (1984).

Near-Hartree-Fock calculation of the electric field gradient tensor at the hydrogen nucleus in water


Hanspeter Huber, Tae-Kyu Ha, Minh Tho Nguyen
J. Mol. Struct. (Theochem) 105, 351 (1983).

Is N6 an open-chain molecule?


Hanspeter Huber, Pavel Hobza, Rudolf Zahradník
J. Mol. Struct. (Theochem) 103, 245 (1983).

On the applicability of the FOGO procedure to Van der Waals molecules


Hanspeter Huber, Daniel Székely
Theoret. Chim. Acta (Berl.) 62, 499 (1983).

Near-Hartree-Fock energies and geometries of the hydrogen clusters Hn+ (n(odd)≤13) obtained with floating basis sets


Hanspeter Huber, Zdzislaw Latajka
J. Comput. Chem. 4, 252 (1983).

Proton and Lithium cation affinities calculated with floating orbital geometry optimization (FOGO)


Hanspeter Huber, Jürgen Vogt
Chem. Phys. 64, 399 (1982).

Geometry optimization in ab initio SCF calculations. VII. Proton affinities and ion structures calculated with floating orbital geometry optimization (FOGO)


Hanspeter Huber
Angew. Chem. Int. Ed. Engl. 21, 64 (1982).

Is Hexazine stable?


Roger W. Alder, Richard J. Arrowsmith, Alan Casson, Richard B. Sessions, Edgar Heilbronner, Branka Kovac, Hanspeter Huber, Mare Taagepera
J. Am. Chem. Soc. 103, 6137 (1981).

Proton affinities and ionization energies of bicyclic amines and diamines. The effects of ring strain and of 3-electron σ bonding


Hanspeter Huber
Mol. Phys. 41, 239 (1981).

Geometry optimization in ab initio SCF calculations V. Quadrupole moments obtained with floating orbital geometry optimization (FOGO)


Hanspeter Huber
J. Mol. Struct. (Theochem) 76, 277 (1981).

Geometry optimization in ab initio SCF calculations Part IV. Energy barriers and dipole moments obtained with floating orbital geometry optimization (FOGO)


Hanspeter Huber
Theoret. Chim. Acta 55, 117 (1980).

Geometry optimization in ab initio SCF calculations III. Floating orbital geometry optimization (FOGO) with floating outer shell basis functions


Hanspeter Huber
Chem. Phys. Letters 70, 353 (1980).

Geometry optimization in ab initio SCF calculations. The hydrogen clusters Hn+ (n = 7, 9, 11, 13)


Hanspeter Huber
Chem. Phys. Letters 62, 95 (1979).

Geometry optimization in ab initio SCF calculations. Floating orbital geometry optimization applying the Hellmann-Feynman force


Hanspeter Huber
J. Chem. Educ. 56, 320 (1979).

Simulation of the Old Nassau Reaction


P. Diehl, H. Huber, A. C. Kunwar, M. Reinhold
Org. Magn. Res. 9, 374 (1977).

Anisole, Acetophenone and Benzoic Acid Methyl Ester oriented in a nematic phase: Structure and internal motion


Hanspeter Huber, J. Pancír, P. Cársky
Coll. Czech. Chem. Commun. 42, 2767 (1977).

Effective search for minima on the ab initio SCF energy hypersurfaces


Hanspeter Huber, Petr Cársky, Rudolf Zahradník
Theoret. Chim. Acta 41, 217 (1976).

Direct calculation of the energy gradient with Cartesian Gaussian basis sets


Harry Pearson, Devens Gust, Ian M. Armitage, Hanspeter Huber, John D. Roberts, Ruth E. Stark, Regitze R. Vold, and Robert L. Vold
PNAS 72, 1599 (1975).

Nuclear Magnetic Resonance Spectroscopy: Reinvestigation of Carbon-13 Spin-Lattice Relaxation Time Measurements of Amino Acids


Ian M. Armitage, Hanspeter Huber, David H. Live, Harry Pearson, John D. Roberts
J. Magn. Res. 15, 142 (1974).

Nuclear Magnetic Resonance Spectroscopy. Concentration Dependence of the T1 Relaxation Time for 13C in Dioxane-D2O. Some Experimental Problems with T1 Measurements


Ian M. Armitage, Hanspeter Huber, Harry Pearson, John D. Roberts
PNAS 71, 2096 (1974).

Nuclear Magnetic Resonance Spectroscopy. Carbon-13 Spin-Lattice Relaxation Time Measurements of Amino Acids


Conrado Pascual, Hanspeter Huber, Ernst Wullschleger
Afinidad XXXI, 751 (1974).

Análisis del espectro de R. M. N. protónica de la m-toluidina


Hanspeter Huber, Conrado Pascual, Jakob Wirz
Helv. Chim. Acta 55, 2712 (1972).

Notiz über die Kernresonanzspektren von trifluormethyl-substituierten Naphthalinderivaten


Hanspeter Huber
Tetrahedron Letters 13, 3559 (1972).

Über die Lage der magnetischen Hauptachse in zylindersymmetrischen Komplexen von Lanthaniden-Verschiebungsreagenzien


Hanspeter Huber, Joachim Seelig
Helv. Chim. Acta 55, 135 (1972).

On the Complex Formation of Tris-(dipivalomethanato)-europium with Pyridine


Hanspeter Huber, Conrado Pascual
Helv. Chim. Acta 54, 913 (1971).

Über den Einfluss des Kontaktterms auf die Lanthaniden-Verschiebung der NMR.-Signale aromatischer Stickstoffheterocyclen







Educational Programs with Booklet

Gian Vasta, Hanspeter Huber

Monte Carlo - Zufall oder Determinismus, 3 Programme für den Unterricht mit Hinweisen für den Einsatz im Unterricht, 160 S.

SFIB, Schweizerische Fachstelle für Informationstechnologien im Bildungswesen, Bern, 1991.






Computational Chemistry Column

eds. Hanspeter Huber, Klaus Müller, Hans Peter Lüthi
  • CHEMOMETRICS AND MODELING (F. ESTIENNE, Y. V. HEYDEN, D. L. MASSART)
    CHIMIA 55 (1-2): 70-80 2001
  • MOLEKEL: AN INTERACTIVE MOLECULAR GRAPHICS TOOL (S. PORTMANN, H. P. LÜTHI)
    CHIMIA 54 (12): 766-770 2000
  • THEORY THINKS BIG (M. BÜHL)
    BRINGING THEORY TO THE CLASSROOM: SUMMER SCHOOL IN COMPUTATIONAL QUANTUM CHEMISTRY (H. P. LÜTHI, S. PORTMANN)
    CHIMIA 53 (1-2): 38-42 1999
  • COMBINED QUANTUM MECHANICAL AND MOLECULAR MECHANICAL APPROACHES (T. Z. MORDASINI, W. THIEL)
    CHIMIA 52 (6): 288-291 1998



Computational Chemistry Column

eds. Jacques Weber, Hanspeter Huber, Hans Peter Weber
  • PRESENTATION OF THE NEW COST CHEMISTRY ACTION D9: ADVANCED COMPUTATIONAL CHEMISTRY OF INCREASINGLY COMPLEX SYSTEMS (J. WEBER)
    CHIMIA 51 (12): 963-966 1997
  • TEACHING AB INITIO QUANTUM CHEMISTRY IN A NETWORKED ENVIRONMENT (P. FLÜKIGER, G. VACEK, A. HILGER, H. P. LÜTHI)
    CHIMIA 51 (3): 100-106 1997
  • COMMENT ON THE RELEVANCE OF PHOSPHORUS AND SULFUR 3d ORBITALS (E. MÜLLER)
    CHIMIA 50 (12): 661-663 1996
  • PRESENTATION OF THE RESEARCH ACTIVITIES CARRIED OUT IN THE FRAMEWORK OF COST ACTION D3: THEORY AND MODELLING OF CHEMICAL SYSTEMS AND PROCESSES (J. WEBER)
    CHIMIA 50 (6): 285-287 1996
  • BULK PROPERTIES OF LIQUIDS AND MOLECULAR PROPERTIES IN LIQUIDS FROM A COMBINATION OF QUANTUM CHEMICAL CALCULATIONS AND CLASSICAL SIMULATIONS, PART III (H. HUBER)
    CHIMIA 50 (1-2): 27-30 1996
  • BULK PROPERTIES OF LIQUIDS AND MOLECULAR PROPERTIES IN LIQUIDS FROM A COMBINATION OF QUANTUM CHEMICAL CALCULATIONS AND CLASSICAL SIMULATIONS, PART II (H. HUBER)
    CHIMIA 49 (12): 504-507 1995
  • BULK PROPERTIES OF LIQUIDS AND MOLECULAR PROPERTIES IN LIQUIDS FROM A COMBINATION OF QUANTUM CHEMICAL CALCULATIONS AND CLASSICAL SIMULATIONS, PART I (H. HUBER)
    COMMENT ON THE CHEMICAL RELEVANCE OF FORCE-FIELD MODELS (E. MÜLLER)
    CHIMIA 49 (10): 404-410 1995
  • COMPUTER SIMULATIONS OF COLLOIDS AND MACROMOLECULES AGGREGATE FORMATION (S. STOLL, J. BUFFLE)
    CHIMIA 49 (7-8): 300-307 1995
  • VIBRATING MOLECULES ON YOUR COMPUTER SCREEN (D. HUBER)
    CHIMIA 49 (5): 153-159 1995
  • TEACHING COMPUTATIONAL CHEMISTRY USING COMPUTERS (J. WEBER, P.-Y. MORGANTINI)
    CHIMIA 49 (3): 77-83 1995
  • RECENT THEORETICAL FULLERENE RESEARCH (W. THIEL)
    CHIMIA 48 (9): 447-448 1994
  • CHEMICAL INFORMATION FROM PUBLIC DATABASES: RECENT CHANGES AND CURRENT TRENDS (E. ZASS)
    3D-DATABASES, DATABASE MINING AND ELECTRONIC SCREENING ( H.P. WEBER)
    CHIMIA 48 (4): 109-112 1994
  • SOME RULES ARE BETTER THAN OTHERS (THREE EDUCATIONAL COMPUTER PROGRAMS) (E. SCHUMACHER)
    CHIMIA 48 (1-2): 26-29 1994
  • THE GROUP OF SWISS COMPUTATIONAL CHEMISTS (GSCC)
    CHIMIA 47 (11): 434-435 1993
  • 12TH ANNUAL CONFERENCE OF THE MOLECULAR GRAPHICS SOCIETY: INTERLAKEN, JUNE 7-11, 1993
    CHIMIA 47 (9): 361-364 1993
  • FIRST-PRINCIPLES MOLECULAR DYNAMICS: A TOOL FOR MICROSCOPIC MODELLING OF MATERIALS (G. GALLI, A. SELLONI, R. CAR)
    CHIMIA 47 (7-8): 313-316 1993
  • ALL YOU ALWAYS WANTED TO KNOW ABOUT DENSITY FUNCTIONAL THEORY ...
    CHIMIA 47 (3): 57-59 1993
  • YOUR SPEEDUP IS A MEGAFLOP!
    HOW COMPUTER SCIENCE IS TAUGHT TO OUR STUDENTS IN CHEMISTRY. PART II (H. G. BÜHRER)
    CHIMIA 47 (1-2): 22-24 1993
  • COMPUTATIONAL CHEMISTRY - WHAT DOES INDUSTRY EXPECT FROM ACADEMIA
    CHIMIA 46 (12): 480-480 1992
  • HOW COMPUTER-SCIENCE IS TAUGHT TO OUR STUDENTS IN CHEMISTRY
    CHIMIA 46 (11): 447-448 1992
  • SHOULD A CHEMIST BE ABLE TO DO HIS OWN PROGRAMMING?
    COMPARISON OF THE PERFORMANCE OF A PROGRAM FOR MOLECULAR DYNAMICS SIMULATIONS OF LIQUIDS ON DIFFERENT COMPUTERS (R.EGGENBERGER, H.HUBER)
    EDUCARLO: MONTE CARLO-SIMULATIONEN FÜR CHEMIE UND PHYSIK (P. BÜTZER)
    CHIMIA 46 (3): 224-229 1992
  • WHAT IS COMPUTATIONAL CHEMISTRY - A TENTATIVE ANSWER
    CHIMIA 46 (3): 84-85 1992
  • A SIMPLE PROCEDURE FOR EXPLORING THE CONFORMATIONAL POSSIBILITIES OF FLEXIBLE MOLECULES (R. EMINGER, S. FALLAB)
    COMPARISON OF THE PERFORMANCES OF THE GAUSSIAN AND CADPAC AB INITIO PROGRAM PACKAGES ON DIFFERENT COMPUTERS (TH. BALLY, P.-A. CARRUPT, J. WEBER)
    CHIMIA 45 (11): 349-356 1991
  • COMPUTATIONAL CHEMISTRY IN SWITZERLAND AND THE FUTURE HLR-91 SUPERCOMPUTER
    IMPORT OF CHEMICAL INFORMATION INTO WORD PROCESSORS
    CHIMIA 45 (6): 198-199 1991
  • COMPUTERS IN CHEMISTRY TEACHING
    CHIMIA 45 (5): 165-167 1991
  • WHEN SCHRÖDINGER AND NEWTON WORK TOGETHER ...
    MoMo: A MOLECULAR-MODELLING PROGRAM (G. GESCHEIDT, E. NOVOTNY-BREGGER)
    CHIMIA 45 (3): 90-92 1991
  • FORCEFIELDS - FORCEFIELDS
    CHIMIA 44 (11): 377-378 1990
  • MOLECULAR MODELING - STILL GOING STRONG
    ALCHEMY II: MOLECULAR MODELING AUF DEM PC (H. G. BÜHRER)
    CHIMIA 44 (7-8): 258-259 1990