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An efficient quantum mechanical/molecular mechanics Monte Carlo simulation of liquid waterROCHA, Willian R; COUTINHO, Kaline; DE ALMEIDA, Wagner B et al.Chemical physics letters. 2001, Vol 335, Num 1-2, pp 127-133, issn 0009-2614Article

Controlled room-temperature positioning of individual molecules : molecular flexure and motionJUNG, T. A; SCHLITTLER, R. R; GIMZEWSKI, J. K et al.Science (Washington, D.C.). 1996, Vol 271, Num 5246, pp 181-184, issn 0036-8075Article

Prediction of geometries and interaction energies of complexes formed by small molecules using semiempirical and ab initio methodsXINJIAN YAN; SHAOMENG WANG; HODOSCEK, M et al.Journal of molecular structure. Theochem. 1994, Vol 309, Num 3, pp 279-294, issn 0166-1280Article

Quadrupole and octupole Cauchy moments of the atoms through argonBARTOLOTTI, L. J; ORTIZ, L; QINGSHAN XIE et al.International journal of quantum chemistry. 1994, Vol 49, Num 4, pp 449-461, issn 0020-7608Article

Tunneling trajectories of two-proton transferBENDERSKII, V. A; GREBENSHCHIKOV, S. YU; MAKAROV, D. E et al.Chemical physics. 1994, Vol 185, Num 1, pp 101-112, issn 0301-0104Article

Ab initio study on interaction between carbon atom and Si(1 0 0) surface in strong electric fieldsKAWAI, T; WATANABE, K; KOBAYASHI, K et al.Ultramicroscopy. 1998, Vol 73, Num 1-4, pp 205-210, issn 0304-3991Conference Paper

Cation-π interactions in chemistry and biology : a new view of benzene, phe, tyr, and trpDOUGHERTY, D. A.Science (Washington, D.C.). 1996, Vol 271, Num 5246, pp 163-168, issn 0036-8075Article

Coadsorption of water monomers with CO on Ru(001) and charge transfer during hydration processesNAKAMURA, Masashi; ITO, Masatoki.Chemical physics letters. 2001, Vol 335, Num 3-4, pp 170-175, issn 0009-2614Article

Dipolar and quadrupolar contributions to self-energy of a hydrogenic atom placed between two metallic slabsPANAT, P. V; PARANJAPE, V. V.Solid state communications. 1999, Vol 110, Num 8, pp 443-446, issn 0038-1098Article

A chiral spherical molecular assembly held together by 60 hydrogen bondsMACGILLIVRAY, L. R; ATWOOD, J. L.Nature (London). 1997, Vol 389, Num 6650, pp 469-472, issn 0028-0836Article

Dynamical model of the molecular bondGRYZINSKI, M.Chemical physics letters. 1994, Vol 217, Num 5-6, pp 481-485, issn 0009-2614Article

What is required to stabilize Al3+? A gas-phase perspectivePUSKAR, Ljiljana; TOMLINS, Katharine; DUNCOMBE, Bridgette et al.Journal of the American Chemical Society. 2005, Vol 127, Num 20, pp 7559-7569, issn 0002-7863, 11 p.Article

Ultrafast electronic fluctuation and solvation in liquidsNIBBERING, E. T. J; WIERSMA, D. A; DUPPEN, K et al.Chemical physics. 1994, Vol 183, Num 2-3, pp 167-185, issn 0301-0104Article

DFT studies of interaction between O2 and Au clusters. The role of anionic surface Au atoms on Au clusters for catalyzed oxygenationOKUMURA, Mitsutaka; KITAGAWA, Yasutaka; HARUTA, Masatake et al.Chemical physics letters. 2001, Vol 346, Num 1-2, pp 163-168, issn 0009-2614Article

Systèmes moléculaires organisés (SMO) : école d'été de Cargèse, 22 août-3 septembre 1994 = Organized molecular systems (OMS) : Cargèse summer school, 22th august-3th september 1994JULIEN, J.L' Actualité chimique (Paris. 1973). 1995, Num 7, pp 55-57, issn 0151-9093Article

A novel method for calculating electrostatic interactions in 2D periodic slab geometriesARNOLD, Axel; HOLM, Christian.Chemical physics letters. 2002, Vol 354, Num 3-4, pp 324-330, issn 0009-2614Article

Role of face-to-face and edge-to-face aromatic interactions in the inclusion complexation of cyclobis(paraquat-p-phenylene): A theoretical studyERCOLANI, Gianfranco; MENCARELLI, Paolo.Journal of organic chemistry. 2003, Vol 68, Num 16, pp 6470-6473, issn 0022-3263, 4 p.Article

About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactionsESPINOSA, E; ALKORTA, I; ROZAS, I et al.Chemical physics letters. 2001, Vol 336, Num 5-6, pp 457-461, issn 0009-2614Article

Studies of the effects of hydrogen bonding on monolayer structures of C18H37X (X = OH, SH) on HOPGSHUXIA YIN; CHEN WANG; QINGMIN XU et al.Chemical physics letters. 2001, Vol 348, Num 3-4, pp 321-328, issn 0009-2614Article

Ab initio studies of the dimers (HgH2)2 and (HgMe2)2. Metallophilic attraction and the van der Waals radii of mercuryPYYKKÖ, P; STRAKA, M.PCCP. Physical chemistry chemical physics (Print). 2000, Vol 2, Num 11, pp 2489-2493, issn 1463-9076Article

Van der waals interactions in aromatic systems : Structure and energetics of dimers and trimers of pyridinePIACENZA, Manuel; GRIMME, Stefan.ChemPhysChem (Print). 2005, Vol 6, Num 8, pp 1554-1558, issn 1439-4235, 5 p.Article

Influence of nonadiabatic coupling on oscillatory dephasingLAVOINE, J. P; BOEGLIN, A. J.Chemical physics letters. 2002, Vol 360, Num 3-4, pp 320-324, issn 0009-2614, 5 p.Article

Some aspects of electron structure and dynamics near a positive ionTALIN, B; DUFTY, J.Contributions to plasma physics (1985). 2001, Vol 41, Num 2-3, pp 195-198, issn 0863-1042Article

Layers of cold dipolar molecules in the harmonic approximationARMSTRONG, J. R; ZINNER, N. T; FEDOROV, D. V et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2012, Vol 66, Num 3, issn 1434-6060, 6685.1-6685.17Article

Highly stereospecific epimerization of α-amino acids: Conducted tour mechanismBANDYOPADHYAY, Indrajit; HAN MYOUNG LEE; TARAKESHWAR, P et al.Journal of organic chemistry. 2003, Vol 68, Num 17, pp 6571-6575, issn 0022-3263, 5 p.Article

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