CHITEL : XXIe congrès international des chimistes théoriciens d'expression latine (Grenoble, septembre 20-24, 1993)Congrès international des chimistes théoriciens d'expression latine. 1993, 2Vol, [300] pConference Proceedings

(4,4')-Bipyridine in vacuo and in solvents: a quantum chemical study of a prototypical floppy molecule from a molecular transport perspectivetBALDEA, Loan; KÖPPEL, Horst; WENZEL, Wolfgang et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 6, pp 1918-1928, issn 1463-9076, 11 p.Article

Two-Hilbert space formulations of the quantum statistical mechanics of reactive fluids: dimer formation and decayEVANS, J. W.The Journal of chemical physics. 1986, Vol 85, Num 10, pp 5991-6003, issn 0021-9606Article

Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problemAGUIRRE, Néstor F; VILLARREAL, Pablo; DELGADO-BARRIO, Gerardo et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 25, pp 10126-10140, issn 1463-9076, 15 p.Article

De la mécanique ondulatoire à la naissance de la chimie quantique = From wave mechanics to quantum chemistryDAUDEL, R.Comptes rendus de l'Académie des sciences. Série II, Mécanique, physique, chimie, astronomie. 1996, Vol 322, Num 12, pp 895-898, issn 1251-8069Article

Etude quanto-chimique du mécanisme de formation de l'ion pyridinium à la surface du silicate d'aluminium et en phase liquideZHANPEISOV, N. U; PEL'MENSHCHIKOV, A. G; PAUKSHTIS, E. A et al.Kinetika i kataliz. 1987, Vol 28, Num 1, pp 194-198, issn 0453-8811Article

A laser-like model of vibrational condensationTURCU, I.Physics letters. A. 1986, Vol 116, Num 9, pp 429-431, issn 0375-9601Article

Quantum transition state theory: transport of a heavy charged particleOVCHINNIKOV, A. A; DAKHNOVSKII, YU. I.Journal of electroanalytical chemistry and interfacial electrochemistry. 1986, Vol 204, Num 1-2, pp 85-95, issn 0022-0728Article

Transition state theory for quantum decay rates in dissipative systems: the high-temperature limitPOLLAK, E.Chemical physics letters. 1986, Vol 127, Num 2, pp 178-182, issn 0009-2614Article

Product quantum state distributions in unimolecular reactions involving highly flexible transition statesMARCUS, R. A.The Journal of chemical physics. 1986, Vol 85, Num 9, pp 5035-5040, issn 0021-9606Article

A modern solvation theory: quantum chemistry and statistical chemistrySATO, Hirofumi.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 20, pp 7450-7465, issn 1463-9076, 16 p.Article

Modelling electrified interfaces in quantum chemistry: constant charge vs. constant potentialBENEDIKT, Udo; SCHNEIDER, Wolfgang B; AUER, Alexander A et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 8, pp 2712-2724, issn 1463-9076, 13 p.Article

Diabatic surfaces for two-bond addition reactions. The role of resonance interactionBERNARDI, F; OLIVUCCI, M; MCDOUALL, J. J. W et al.Journal of the American Chemical Society. 1987, Vol 109, Num 2, pp 544-553, issn 0002-7863Article

The rate constant of a quantum-diffusion-controlled bimolecular reactionBONDAREV, B. V.Chemical physics. 1986, Vol 103, Num 2-3, pp 183-197, issn 0301-0104Article

Combinatorial computational chemistry : first principles quantum methods as a tool for industrial innovationsBROCLAWIK, E; GOVINDASAMY, A; JUNG, C. H et al.Studies in surface science and catalysis. 2006, pp 9-16, issn 0167-2991, isbn 0-444-51733-2, 8 p.Conference Paper

Ion solvation by dipolar aprotic solvents: an ab initio studyKYSELKA, P; HAVLAS, Z; SLAMA, I et al.Collection of Czechoslovak chemical communications. 1987, Vol 52, Num 1, pp 6-13, issn 0010-0765Article

Ion solvation in mixed solvents: an ab initio studyKYSELKA, P; HAVLAS, Z; SLAMA, I et al.Collection of Czechoslovak chemical communications. 1987, Vol 52, Num 1, pp 14-21, issn 0010-0765Article

Quantum chemical study of the effect of the structural characteristics of zeolites on the properties of their bridging OH groups. IISENCHENYA, I. N; KAZANSKY, V. B; BERAN, S et al.Journal of physical chemistry (1952). 1986, Vol 90, Num 20, pp 4857-4859, issn 0022-3654Article

HyperChem, release. II : Molecular modeling for the personal computerTEPPEN, B. J.Journal of chemical information and computer sciences. 1992, Vol 32, Num 6, pp 757-759, issn 0095-2338Conference Paper

Theoretical studies of a chiral stationary phase used in column chromatographyLIPKOWITZ, K; LANDWER, J. M; DARDEN, T et al.Analytical chemistry (Washington, DC). 1986, Vol 58, Num 8, pp 1611-1617, issn 0003-2700Article

Algèbre fermionique et chimie quantique = Fermionic algebra and quantum chemistryCassam-Chenaï, Patrick; Ellinger, Yves.1992, 134 p.Thesis

Association mechanisms of unsaturated C2 hydrocarbons with their cations: acetylene and ethyleneBERA, Partha P; HEAD-GORDON, Martin; LEE, Timothy J et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 6, pp 2012-2023, issn 1463-9076, 12 p.Article

Coupled-Cluster Interaction Energies for 200-Atom Host-Guest SystemsANDREJIC, Milica; RYDE, Ulf; MATA, Ricardo A et al.ChemPhysChem (Print). 2014, Vol 15, Num 15, pp 3270-3281, issn 1439-4235, 12 p.Article

Hydrogen Bond Contribution to Preferential Solvation in S_NAr ReactionsORMAZABAL-TOLEDO, Rodrigo; SANTOS, José G; RIOS, Paulina et al.The Journal of physical chemistry. B. 2013, Vol 117, Num 19, pp 5908-5915, issn 1520-6106, 8 p.Article

New materials designBOATZ, Jerry; GORDON, Mark S; VOTH, Gregory et al.Lecture notes in computer science. 2001, pp I.1108-I.1116, issn 0302-9743, isbn 3-540-42232-3, 2VolConference Paper