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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

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

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

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

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

Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systemsHÜBENER, H; PEREZ-OSORIO, M. A; ORDEJON, P et al.The European physical journal. B, Condensed matter physics (Print). 2012, Vol 85, Num 9, issn 1434-6028, 85321.1-85321.10Article

Experimental and theoretical determination of nucleic acid magnetic susceptibility: Importance for the study of dynamics by field-induced residual dipolar couplingsBRYCE, David L; BOISBOUVIER, Jérome; BAX, Ad et al.Journal of the American Chemical Society. 2004, Vol 126, Num 35, pp 10820-10821, issn 0002-7863, 2 p.Article

Flat bands of a tight-binding electronic system with hexagonal structureNISHINO, Shinya; GODA, Masaki; KUSAKABE, Koichi et al.Journal of the Physical Society of Japan. 2003, Vol 72, Num 8, pp 2015-2023, issn 0031-9015, 9 p.Article

Comparison of various types of hydrogen bonds involving aromatic amino acidsSCHEINER, Steve; KAR, Tapas; PATTANAYAK, Jayasree et al.Journal of the American Chemical Society. 2002, Vol 124, Num 44, pp 13257-13264, issn 0002-7863, 8 p.Article

Analytical energy gradients for local coupled-cluster methodsRAUHUT, Guntram; WERNER, Hans-Joachim.PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 22, pp 4853-4862, issn 1463-9076Article

Accurate ab initio relativistic Dirac-Fock-Coulomb calculations on heavy atoms using universal Gaussian basis setDA SILVA, A. B. F; MALLI, G. L; ISHIKAWA, Y et al.Canadian journal of chemistry (Print). 1993, Vol 71, Num 10, pp 1713-1715, issn 0008-4042Article

Effective potentials for spectator groups in molecular systems. I: Potential curves and binding energiesVON ARNIM, M; PEYERIMHOFF, S. D.Theoretica chimica acta. 1993, Vol 87, Num 1-2, pp 41-57, issn 0040-5744Article

Calculation of the vibrational g factor of the H+3 moleculeBRAUN, P. A; VOLODICHEVA, M. I; REBANE, T. K et al.Optics and spectroscopy. 1992, Vol 73, Num 6, pp 652-657, issn 0030-400XArticle

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

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