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Results 1 to 25 of 1903

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Pseudo-para-dinitro[2.2]paracyclophane radical anion, a mixed-valence system poised on the class ii/class III borderlineNELSEN, Stephen F; KONRADSSON, Asgeir E; TELO, Joao P et al.Journal of the American Chemical Society. 2005, Vol 127, Num 3, pp 920-925, issn 0002-7863, 6 p.Article

Structure-molecular orbital energy correlations in Me3Si-substituted bis(indenyl)iron complexes evidenced with UV-vis spectroscopy and cyclic voltammetryCURNOW, Owen J; FERN, Glen M; KLAIB, Sami et al.Journal of electroanalytical chemistry (1992). 2005, Vol 585, Num 2, pp 167-171, issn 1572-6657, 5 p.Article

Long-range interactions for hydrogen molecular ionsZHANG, Jun-Yi; YAN, Zong-Chao.Journal of physics. B. Atomic, molecular and optical physics (Print). 2004, Vol 37, Num 3, pp 723-733, issn 0953-4075, 11 p.Article

Influence of electron correlation effects on the solvation of Cu2+SCHWENK, Christian F; RODE, Bernd M.Journal of the American Chemical Society. 2004, Vol 126, Num 40, pp 12786-12787, issn 0002-7863, 2 p.Article

Atomic representation of the dispersion interaction energySANZ-GARCIA, Aranzazu; WHEATLEY, Richard J.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 5, pp 801-807, issn 1463-9076, 7 p.Article

Integral equation theory for correcting truncation errors in molecular simulationsKAST, Stefan M; SCHMIDT, K. Friedemann; SCHILLING, Bernd et al.Chemical physics letters. 2003, Vol 367, Num 3-4, pp 398-404, issn 0009-2614, 7 p.Article

The orientational behaviour of 1,4-difluorobenzene and p-benzoquinone in ZLI1132 and EBBA nematic solventsCELEBRE, Giorgio; DE LUCA, Giuseppina.Chemical physics letters. 2003, Vol 368, Num 3-4, pp 359-364, issn 0009-2614, 6 p.Article

Influence of distortion and Duschinsky effects on Marcus-type theories of electron transfer rateKUO KAN LIANG; MEBEL, Alexander M; SHENG HSIEN LIN et al.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 20, pp 4656-4665, issn 1463-9076, 10 p.Article

The role of association in the dielectric behaviour of methanol/carbon tetrachloride mixturesPIERUCCINI, M; SAIJA, F; VASI, C et al.Chemical physics letters. 2003, Vol 382, Num 5-6, pp 523-527, issn 0009-2614, 5 p.Article

A Gaussian-3 (G3) theoretical study of the interactions between alkali metal cations and polyhydroxyl ligandsABIRAMI, Seduraman; MA, N. L; GOH, N. K et al.Chemical physics letters. 2002, Vol 359, Num 5-6, pp 500-506, issn 0009-2614Article

Prediction of an inverse heavy-atom effect in H-C-CH2Br: Bromine substituent as a π acceptorHAVLAS, Zdenek; MICHL, Josef.Journal of the American Chemical Society. 2002, Vol 124, Num 20, pp 5606-5607, issn 0002-7863Article

Interaction of anions with perfluoro aromatic compoundsALKORTA, Ibon; ROZAS, Isabel; ELGUERO, Josh et al.Journal of the American Chemical Society. 2002, Vol 124, Num 29, pp 8593-8598, issn 0002-7863Article

Methyl substituent effects in [HnX?XHn]+ three-electron-bonded radical cations (x = F, O, N, Cl, S, P; n = 1-3). An ab initio theoretical studyBRAIDA, Benoit; HAZEBROUCQ, Sandrine; HIBERTY, Philippe C et al.Journal of the American Chemical Society. 2002, Vol 124, Num 10, pp 2371-2378, issn 0002-7863Article

Theoretical evaluation of pKa in phosphoranes: Implications for phosphate ester hydrolysisLOPEZ, Xabier; SCHAEFER, Michael; DEJAEGERE, Annick et al.Journal of the American Chemical Society. 2002, Vol 124, Num 18, pp 5010-5018, issn 0002-7863Article

Effective computational modeling of constitutional isomerism and aggregation states of explicit solvates of lithiated phenylacetonitrileCARLIER, Paul R; MADURA, Jeffry D.Journal of organic chemistry. 2002, Vol 67, Num 11, pp 3832-3840, issn 0022-3263, 9 p.Article

Different viewpoints of electric dipole-electric dipole interaction in the calculation of the energy transfer rate of rare earth ions in insulatorsXIA, S; CHUA, M; TANNER, P. A et al.Chemical physics letters. 2001, Vol 345, Num 3-4, pp 303-308, issn 0009-2614Article

Molecular docking of α-cyclodextrin inclusion complexes by genetic algorithm and empirical binding free energy functionWENSHENG CAI; BAOYUN XIA; XUEGUANG SHAO et al.Chemical physics letters. 2001, Vol 342, Num 3-4, pp 387-396, issn 0009-2614Article

Theoretical predictions of vibration-rotation-tunneling dynamics of the weakly bound trimer (H2O)2HClSTRUNIEWICZ, Cezary; KORONA, Tatiana; MOSZYNSKI, Robert et al.Chemical physics letters. 2001, Vol 343, Num 5-6, pp 588-596, issn 0009-2614Article

Solvation dynamics of a quadrupolar solute in dipolar liquidsSETHIA, A; BAGCHI, B.Journal of the Physical Society of Japan. 1999, Vol 68, Num 1, pp 303-306, issn 0031-9015Article

Stochastic dynamics of a laser-driven single molecule coupled to tunneling TLS from the viewpoint of the continuous measurement theoryKILIN, S. Y; MAEVSKAYA, T. M; NIZOVTSEV, A. P et al.Journal of luminescence. 1998, Vol 76-77, pp 288-291, issn 0022-2313Conference Paper

Etude de la dynamique d'un oscillateur harmonique quantique forcé linéairement couplé à un oscillateur non forcé = Driven quantum harmonic oscillators linearly coupled to another non-driven oscillator. A dynamic studyGIRY, M; BLAISE, P; HENRI-ROUSSEAU, O et al.Comptes rendus de l'Académie des sciences. Série II, Mécanique, physique, chimie, astronomie. 1996, Vol 322, Num 2, pp 145-150, issn 1251-8069Article

A fast algorithm to evaluate the shortest distance between rodsVEGA, C; LAGO, S.Computers & chemistry. 1994, Vol 18, Num 1, pp 55-59, issn 0097-8485Article

An intermoleclar potential for (O2)2 involving O2(1Δg)BUSSERY, B.Chemical physics. 1994, Vol 184, Num 1-3, pp 29-38, issn 0301-0104Article

Computer simulation of the behaviour of a solute in a model liquid crystalline solventPALKE, W. E; EMSLEY, J. W; TILDESLEY, D. J et al.Molecular physics (Print). 1994, Vol 82, Num 1, pp 177-192, issn 0026-8976Article

Contribution of bound, metastable and free states of bimolecular complexes to collision-induced intensity of absorptionEPIFANOV, S. YU; VIGASIN, A. A.Chemical physics letters. 1994, Vol 225, Num 4-6, pp 537-541, issn 0009-2614Article

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