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Comparison of trajectory surface-hopping and Monte Carlo phase-space theory predissociation rate constants for N2OSAHM, D. K; THOMPSON, D. L.Chemical physics letters. 1993, Vol 210, Num 1-3, pp 175-179, issn 0009-2614Article

Electron transfer via superexchange : a time-dependent approachTODD, M. D; ABRAHAM NITZAN; RATNER, M. A et al.Journal of physical chemistry (1952). 1993, Vol 97, Num 1, pp 29-33, issn 0022-3654Article

Direct SCF structure optimization of large molecules on networks of workstationsVOGEL, S; HUTTER, J; FISCHER, T. H et al.International journal of quantum chemistry. 1993, Vol 45, Num 6, pp 665-678, issn 0020-7608Conference Paper

Polarizabilities of hollow spherical organic molecules with encapsulated cationsROSS, R. S; PINCUS, P; WUDL, F et al.Journal of physical chemistry (1952). 1992, Vol 96, Num 15, pp 6169-6172, issn 0022-3654Article

Some further restrictions on the geometries of transition statesWALES, D. J; LEE, A. M.Chemical physics letters. 1992, Vol 198, Num 3-4, pp 279-282, issn 0009-2614Article

Maximum entropy internal order approach to the study of intramolecular rotations in liquid crystalsBERARDI, R; SPINOZZI, F; ZANNONI, C et al.Journal of the Chemical Society. Faraday transactions. 1992, Vol 88, Num 13, pp 1863-1873Conference Paper

Space concept in chemistryHARGITTAI, I.Pure and applied chemistry. 1992, Vol 64, Num 10, pp 1489-1498, issn 0033-4545Conference Paper

Intrinsic potential energy barrier to twisting in the trans-stilbene S1 state in hydrocarbon solventsSALTIEL, J; SUN, Y.-P.Journal of physical chemistry (1952). 1989, Vol 93, Num 16, pp 6246-6250, issn 0022-3654, 5 p.Article

Polyhedral rearrangements in cluster compoundsJOHNSON, B. F. G.Journal of the Chemical Society. Chemical communications. 1986, Num 1, pp 27-30, issn 0022-4936Article

Normalized binding ability of elementsZIŁKOWSKI, J.Journal of solid state chemistry (Print). 1986, Vol 61, Num 3, pp 343-346, issn 0022-4596Article

Empirical resonance energies for benzene and pyridineGEORGE, P; BOCK, C. W; TRACHTMAN, M et al.Tetrahedron letters. 1985, Vol 26, Num 46, pp 5667-5670, issn 0040-4039Article

Relativistic integrals over Breit―Pauli operators using general Cartesian Gaussian functions: comments and replyALMLOF, J; FAEGRI, K. JR; GRELLAND, H. H et al.The Journal of chemical physics. 1984, Vol 80, Num 12, pp 6329-6331, issn 0021-9606Article

Calcul des polarisabilités atomiques par la méthode de superposition de configurations une fois excitéeBRATTSEV, V. F; KHODYREVA, N. V.Optika i spektroskopiâ. 1984, Vol 57, Num 6, pp 1092-1094, issn 0030-4034Article

A scaling perspective on quantum energy flow in moleculesSCHOFIELD, S. A; WOLYNES, P. G.The Journal of chemical physics. 1993, Vol 98, Num 2, pp 1123-1131, issn 0021-9606Article

An empirical method to calculate average molecular polarizabilities from the dependence of effective atomic polarizabilities on net atomic chargeKYOUNG TAI NO; KWANG HWI CHO; MU SHIK JHON et al.Journal of the American Chemical Society. 1993, Vol 115, Num 5, pp 2005-2014, issn 0002-7863Article

Approximate topology and the nonexistence of spin-symmetry species of hindered methyl groupsCLOUGH, S; HORSEWILL, A. J; JOHNSON, M. R et al.Physical review. A. 1993, Vol 47, Num 4A, pp 3420-3423, issn 1050-2947, BArticle

Computation and assignment of radial couplings using accurate diabatic data for the LiH moleculeGADEA, F. X; BOUTALIB, A.Journal of physics. B. Atomic, molecular and optical physics (Print). 1993, Vol 26, Num 1, pp 61-74, issn 0953-4075Article

Passage through fluctuating geometrical bottlenecks. The general Gaussian fluctuating caseJIN WANG; WOLYNES, P.Chemical physics letters. 1993, Vol 212, Num 5, pp 427-433, issn 0009-2614Article

Quantification of substituent and ligand size by the use of solid anglesWHITE, D; TAVERNER, B. C; LEACH, P. G. L et al.Journal of computational chemistry. 1993, Vol 14, Num 9, pp 1042-1049, issn 0192-8651Article

Theoretical analysis of intramolecular double-hydrogen transfer in bridged-ring compoundsSMEDARCHINA, Z. K; SIEBRAND, W.Journal of molecular structure. 1993, Vol 297, pp 207-213, issn 0022-2860Article

Modelling the chloride anion by a point charge in the Cu(I) complexesANIKIN, N. A; BAGATUR'YANTS, A. A; KAZANSKII, V. B et al.Russian journal of physical chemistry. 1991, Vol 65, Num 7, pp 1045-1047, issn 0036-0244Article

Patterns and barriers for fission of charged small metal clustersBARNETT, R. N; LANDMAN, U; GUNARETNAM RAJAGOPAL et al.Physical review letters. 1991, Vol 67, Num 22, pp 3058-3061, issn 0031-9007Article

A free jet flow reactor for ion/molecule reaction studies at very low energiesHAWLEY, M; MAZELY, T. L; RANDENIYA, L. K et al.International journal of mass spectrometry and ion processes. 1990, Vol 97, Num 1, pp 55-86, issn 0168-1176Article

The composition of the CH4 plasmaDRABNER, G; POPPE, A; BUDZIKIEWICZ, H et al.International journal of mass spectrometry and ion processes. 1990, Vol 97, Num 1, pp 1-33, issn 0168-1176Article

Corner flapping: a simple and fast algorithm for exhaustive generation of ring conformationsGOTO, H; OSAWA, E.Journal of the American Chemical Society. 1989, Vol 111, Num 24, pp 8950-8951, issn 0002-7863, 2 p.Article

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