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Results 1 to 25 of 1903

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Critical Study of the Charge Transfer Parameter for the Calculation of Interaction Energy Using the Local Hard―Soft Acid―Base PrincipleDAS, Susanta; SHEDGE, Sapana V; PAL, Sourav et al.The journal of physical chemistry. A. 2013, Vol 117, Num 42, pp 10933-10943, issn 1089-5639, 11 p.Article

Study of molecular interaction in ternary mixture of 1,2-dichlorobenzene with (benzene + p-xylene)-linear correlation factor, excess molar polarization and Gibb's free energy of mixingSINGH, Jayashree; GOURANGA CHARAN MOHANTY; ACHARYA, Swaroop et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2013, Vol 67, Num 10, issn 1434-6060, 207.1-207.6Article

Interfacial Solvation within n-Alkane Monolayers in Contact with Supercritical CO2DABNEY, Michael J; BRIGHT, Frank V.Journal of physical chemistry. C. 2012, Vol 116, Num 34, pp 18340-18346, issn 1932-7447, 7 p.Article

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

Density functional theory studies on decomposition of ethyl-palladium complexes : an important role of cationic speciesRAHARINTSALAMA, Rado; MUNAKATA, Hiroaki; KOYAMA, Michihisa et al.Applied surface science. 2005, Vol 244, Num 1-4, pp 631-635, issn 0169-4332, 5 p.Conference Paper

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

A simple quantum mechanical/molecular mechanical (QM/MM) model for methanolMORRONE, Joseph A; TUCKERMAN, Mark E.Chemical physics letters. 2003, Vol 370, Num 3-4, pp 406-411, issn 0009-2614, 6 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

Why are aromatic compounds more soluble than aliphatic compounds in dimethylimidazolium ionic liquids? A simulation studyHANKE, C. G; JOHANSSON, A; HARPER, J. B et al.Chemical physics letters. 2003, Vol 374, Num 1-2, pp 85-90, issn 0009-2614, 6 p.Article

s-Tetrazine as a new binding unit in molecular recognition of anionsGARAU, Carolina; QUINONERO, David; FRONTERA, Antonio et al.Chemical physics letters. 2003, Vol 370, Num 1-2, pp 7-13, issn 0009-2614, 7 p.Article

Hydrogen bonding between chlorine oxide and water (H2O . ClO) radical complexHUI FU; ZHENGYU ZHOU; XINMING ZHOU et al.Chemical physics letters. 2003, Vol 382, Num 3-4, pp 466-474, issn 0009-2614, 9 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

Inter-porphyrin coupling: rotation-modulation of inter-ring coupling in a μ-oxo-silicon phthalocyanine dimerBINSTEAD, Robert A; REIMERS, Jeffrey R; HUSH, Noel S et al.Chemical physics letters. 2003, Vol 378, Num 5-6, pp 654-659, issn 0009-2614, 6 p.Article

On using the NMR chemical shift to assess polar-nonpolar cross-intermolecular interactionsJAMESON, C. J; MURAD, S.Chemical physics letters. 2003, Vol 380, Num 5-6, pp 556-562, issn 0009-2614, 7 p.Article

Solvation of M3+ lanthanide cations in room-temperature ionic liquids. A molecular dynamics investigationCHAUMONT, Alain; WIPFF, Georges.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 16, pp 3481-3488, issn 1463-9076, 8 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

Ab initio calculations of nonadditive effects in the trimers (H2O)2 ... XY, XY = N2, BF, CSRODE, Michal F; SADLEJ, Joanna.Chemical physics letters. 2002, Vol 358, Num 3-4, pp 237-249, issn 0009-2614Article

Ab initio potential energy surface and rovibrational spectra of Ne-N2OHUA ZHU; DAIQIAN XIE; GUOSEN YAN et al.Chemical physics letters. 2002, Vol 351, Num 1-2, pp 149-157, 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

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