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Results 1 to 25 of 86

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A low temperature matrix isolation infrared study of acetamides. II: Thioacetamide and some deuterated derivativesKNUDSEN, R; SALA, O; HASE, Y et al.Journal of molecular structure. 1994, Vol 321, Num 3, pp 197-203, issn 0022-2860Article

Validation of the general purpose tripos 5.2 force fieldCLARK, M; CRAMER, R. D; VAN OPDENBOSCH, V et al.Journal of computational chemistry. 1989, Vol 10, Num 8, pp 982-1012, issn 0192-8651, 31 p.Article

The effect of the torsional barrier height on the acceleration of intramolecular vibrational relaxation (IVR) by molecular flexibilityPERRY, D. S; BETHARDY, G. A; XIAOLIANG WANG et al.Berichte der Bunsen-Gesellschaft. 1995, Vol 99, Num 3, pp 530-535, issn 0940-483XConference Paper

Assessment of the reliability of the Perdew-Burke-Ernzerhof functionals in the determination of torsional potentials in π-conjugated moleculesSANCHO-GARCIA, J. C; BREDAS, J. L; CORNIL, J et al.Chemical physics letters. 2003, Vol 377, Num 1-2, pp 63-68, issn 0009-2614, 6 p.Article

On the interconversion energy barriers obtained for atropisomers of some polychlorinated biphenyls by AM1 semiempirical quantum chemistry method and gas chromatography on a modified cyclodextrin stationary phaseKRUPCIK, J; MAJEKOVA, M; MAJEK, P et al.Fresenius' journal of analytical chemistry. 1995, Vol 352, Num 7-8, pp 696-698, issn 0937-0633Article

Molecular mechanics calculations (MM2) on organometallanes of germanium, tin, and leadALLINGER, N. L; QUINN, M. I; KUOHSIANG CHEN et al.Journal of molecular structure. 1989, Vol 194, pp 1-18, issn 0022-2860, 18 p.Article

Conformational analysis and dipole moments of dimethyl esters of some simple dicarboxylic acids. A Monte Carlo studyVILASECA, E.Journal of physical chemistry (1952). 1993, Vol 97, Num 8, pp 1684-1693, issn 0022-3654Article

The S0 and S1 methyl group torsional barriers in 2-methyl-1-naphthol depend upon the orientation of the OH groupXUE-QING TAN; PRATT, D. W.Chemical physics letters. 1993, Vol 207, Num 4-6, pp 510-512, issn 0009-2614Article

Stillbene isomerization dynamics on multidimensional potential energy surface. Molecular dynamics simulationVACHEV, V. D; FREDERICK, J. H; GRISHANIN, B. A et al.Chemical physics letters. 1993, Vol 215, Num 4, pp 306-314, issn 0009-2614Article

Comment on : the torsional potential function of dimethylaminobenzonitrile and related compounds in their S1 states. Authors' replyGORDON, R. D; BERNSTEIN, E. R; GRASSIAN, V. H et al.The Journal of chemical physics. 1990, Vol 93, Num 9, pp 6908-6910, issn 0021-9606, 3 p.Article

Long-range 13C, 13C spin-spin coupling constants in anisole and some derivativesSCHAEFER, T; PENNER, G. H.Canadian journal of chemistry (Print). 1988, Vol 66, Num 7, pp 1635-1640, issn 0008-4042Article

On the capriciousness of the FCCF karplus curveKURTKAYA, Serdar; BARONE, Veronica; PERALTA, Juan E et al.Journal of the American Chemical Society. 2002, Vol 124, Num 33, pp 9702-9703, issn 0002-7863Article

Supersonic jet fluorescence spectra of 4-methylstyrene : ground state vibration wavenumbers and improved torsional potential functionsHOLLAS, J. M; TADAY, P. F; GORDON, R. D et al.Journal of molecular spectroscopy (Print). 1992, Vol 153, Num 1-2, pp 587-598, issn 0022-2852Article

Methyl torsion in C2H4-n(CH3)n, n = 1 or 2ENGELN, R; REUSS, J.Chemical physics. 1991, Vol 156, Num 2, pp 215-222, issn 0301-0104Article

Inversion splittings in hydrazineOHASHI, N.Journal of molecular spectroscopy (Print). 1989, Vol 137, Num 1, pp 242-243, issn 0022-2852Article

Torsional-rotational dynamics of carbodiimide, HNCNH : a semrigid bender approachPRACNA, P; WINNEWISSER, M; WINNEWISSER, B. P et al.Journal of molecular spectroscopy (Print). 1993, Vol 162, Num 1, pp 127-141, issn 0022-2852Article

Validation of the general purpose QUANTA®3.2/CHARMm® force fieldMOMANY, F. A; RONE, R.Journal of computational chemistry. 1992, Vol 13, Num 7, pp 888-900, issn 0192-8651Article

Molecular mechanics (MM3) calculations on sulfidesALLINGER, N. L; QUINN, M; MITA RAHMAN et al.Journal of physical organic chemistry. 1991, Vol 4, Num 11, pp 647-658, issn 0894-3230Article

The microwave torsional-rotational spectrum of CH2DODCHUN FU SU; MUJIAN LIU; QUADE, C. R et al.Journal of molecular spectroscopy (Print). 1991, Vol 149, Num 2, pp 435-440, issn 0022-2852Article

Molecular dynamics simulation of an electric field driven dipolar molecular rotor attached to a quartz glass surfaceHORINEK, Dominik; MICHL, Josef.Journal of the American Chemical Society. 2003, Vol 125, Num 39, pp 11900-11910, issn 0002-7863, 11 p.Article

High-level ab initio calculations of the torsional potential of glyoxalSANCHO-GARCIA, J. C; PEREZ-JIMENEZ, A. J; PEREZ-JORDA, J. M et al.Chemical physics letters. 2001, Vol 342, Num 3-4, pp 452-460, issn 0009-2614Article

Ethyl acetate : gas phase infrared spectra, ab initio calculation of structure and vibrational frequencies and assignmentTAE-KYU HA; CHANDRAMADHAB PAL; GHOSH, P. N et al.Spectrochimica acta. Part A : Molecular spectroscopy. 1992, Vol 48, Num 8, pp 1083-1090, issn 0584-8539Article

An AMBER study of Gellman's amidesQUENTIN MCDONALD, D; CLARK STILL, W.Tetrahedron letters. 1992, Vol 33, Num 50, pp 7747-7750, issn 0040-4039Article

Theoretical investigation of asymmetric methyl rotor dynamics in partially deuterated acetophenonesSIEBRAND, W; ZGIERSKI, M. Z; ZERBETTO, F et al.The Journal of chemical physics. 1992, Vol 96, Num 11, pp 7973-7976, issn 0021-9606Article

Automerization of s-cis butadieneORLANDI, G; ZERBETTO, F.Chemical physics letters. 1991, Vol 184, Num 1-3, pp 191-194, issn 0009-2614Article

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