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kw.\*:("Calcul orbitale atomique")

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Projection of plane-wave calculations into atomic orbitalsSANCHEZ-PORTAL, D; ARTACHO, E; SOLER, J. M et al.Solid state communications. 1995, Vol 95, Num 10, pp 685-690, issn 0038-1098Article

Theoretical calculations of the magnetizability of some small fluorine-containing molecules using London atomic orbitalsRUUD, K; HELGAKER, T; JØRGENSEN, P et al.Chemical physics letters. 1994, Vol 223, Num 1-2, pp 12-18, issn 0009-2614Article

First principles simulation of surfaces and interfacesHARRISON, N. M.Computer physics communications. 2001, Vol 137, Num 1, pp 59-73, issn 0010-4655Article

Explicitly correlated Gaussian functions with r2n12 factors for calculations of the ground state of the helium atomZHENGHONG ZHANG; ADAMOWICZ, L.Journal of computational chemistry. 1994, Vol 15, Num 8, pp 893-898, issn 0192-8651Article

Use of locally dense basis sets for nuclear magnetic resonance shielding calculationsCHESNUT, D. B; RUSILOSKI, B. E; MOORE, K. D et al.Journal of computational chemistry. 1993, Vol 14, Num 11, pp 1364-1375, issn 0192-8651Article

Analysis of atomic orbital basis sets from the projection of plane-wave resultsSANCHEZ-PORTAL, D; ARTACHO, E; SOLER, J. M et al.Journal of physics. Condensed matter (Print). 1996, Vol 8, Num 21, pp 3859-3880, issn 0953-8984Article

Density functional study of the optical rotation of glucose in aqueous solutionDA SILVA, Clarissa O; MENNUCCI, Benedetta; VREVEN, Thom et al.Journal of organic chemistry. 2004, Vol 69, Num 23, pp 8161-8164, issn 0022-3263, 4 p.Article

Interelectronic angles of atoms in position and momentum spacesKOGA, Toshikatsu.Chemical physics letters. 2002, Vol 363, Num 5-6, pp 598-603, issn 0009-2614, 6 p.Article

Electron correlation in the Si(100) surfacePAZ, Oscar; DA SILVA, Antonio J. R; SAENZ, Juan José et al.Surface science. 2001, Vol 482-85, pp 458-463, issn 0039-6028, 1Conference Paper

Relativistic effects in physics and chemistry of element 105. IV: Their influence of the electronic structure and related propertiesPERSHINA, V; FRICKE, B.The Journal of chemical physics. 1993, Vol 99, Num 12, pp 9720-9729, issn 0021-9606Article

Designing molecules by optimizing potentialsMINGLIANG WANG; XIANGQIAN HU; BERATAN, David N et al.Journal of the American Chemical Society. 2006, Vol 128, Num 10, pp 3228-3232, issn 0002-7863, 5 p.Article

Popular theoretical methods predict benzene and arenes to be nonplanarMORAN, Damian; SIMMONETT, Andrew C; LEACH, Franklin E et al.Journal of the American Chemical Society. 2006, Vol 128, Num 29, pp 9342-9343, issn 0002-7863, 2 p.Article

Nature of one-dimensional short hydrogen bonding: Bond distances, bond energies, and solvent effectsSEUNG BUM SUH; JONG CHAN KIM; YOUNG CHEOL CHOI et al.Journal of the American Chemical Society. 2004, Vol 126, Num 7, pp 2186-2193, issn 0002-7863, 8 p.Article

X-ray crystal structures of a benzonorbornenyl cation and of a protonated benzonorbornenolLAUBE, Thomas.Journal of the American Chemical Society. 2004, Vol 126, Num 35, pp 10904-10912, issn 0002-7863, 9 p.Article

Quantum chemistry of nucleic acids: how it could help and when it is necessarySTARIKOV, E. B.Journal of photochemistry and photobiology. C, Photochemistry reviews (Print). 2002, Vol 3, Num 2, pp 147-164, issn 1389-5567, 18 p.Article

Passing the several billions limit in FCI calculations on a mini-computerMITRUSHENKOV, A. O.Chemical physics letters. 1994, Vol 217, Num 5-6, pp 559-565, issn 0009-2614Article

Crystal orbital Hamilton populations (COHP). Energy-resolved visualization of chemical bonding in solids based on density-functional calculationsDRONSKOWSKI, R; BLÖCHL, P. E.Journal of physical chemistry (1952). 1993, Vol 97, Num 33, pp 8617-8624, issn 0022-3654Article

Theoretical calculation of the potential surfaces and vibrational frequencies of the A 2Σ+ and X 2Π electronic states of the NCO radicalYAN LI; CARTER, S; HIRSCH, G et al.Molecular physics (Print). 1993, Vol 80, Num 1, pp 145-152, issn 0026-8976Article

Measuring site-specific cluster-surface bond formationHOFFMANN, Regina; BARTH, Clemens; FOSTER, Adam S et al.Journal of the American Chemical Society. 2005, Vol 127, Num 50, pp 17863-17866, issn 0002-7863, 4 p.Article

Determination of absolute configuration using density functional theory calculation of optical rotation: Chiral alkanesMCCANN, D. M; STEPHENS, P. J; CHEESEMAN, J. R et al.Journal of organic chemistry. 2004, Vol 69, Num 25, pp 8709-8717, issn 0022-3263, 9 p.Article

Predicting 9Be nuclear magnetic resonance chemical shielding tensors utilizing density functional theoryPLIEGER, Paul G; JOHN, Kevin D; KEIZER, Timothy S et al.Journal of the American Chemical Society. 2004, Vol 126, Num 44, pp 14651-14658, issn 0002-7863, 8 p.Article

Spherical SIIa- and Germa-homoaromaticityZHONGFANG CHEN; HIRSCH, Andreas; NAGASE, Shigeru et al.Journal of the American Chemical Society. 2003, Vol 125, Num 50, pp 15507-15511, issn 0002-7863, 5 p.Article

Investigation of Cr structural positions in spinel with the use of x-ray emission spectra and cluster calculationsVILISSOV, V. A; RYZHKOV, M. V; VILISSOV, D. V et al.X-ray spectrometry. 2002, Vol 31, Num 3, pp 252-258, issn 0049-8246Article

New integral transforms for molecular properties and application to a massively parallel GIAO-SCF implementationDUPUIS, M.Computer physics communications. 2001, Vol 134, Num 2, pp 150-166, issn 0010-4655Article

Atomic orbital moment sum rule for isotropic X-ray absorption spectrum in more-than-half filled valence shellsJO, T; IMADA, S.Journal of the Physical Society of Japan. 1998, Vol 67, Num 10, pp 3617-3620, issn 0031-9015Article

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