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Results 1 to 25 of 1211

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General relations between sensitivities of atoms and atoms-in-a-moleculeNALEWAJSKI, R. F; KONINSKI, M.Acta physica Polonica. A. 1988, Vol 74, Num 2, pp 255-268, issn 0587-4246Article

On the density matrix of effectively unpaired electronsLAIN, L; TORRE, A; BOCHICCHIO, R. C et al.Chemical physics letters. 2001, Vol 346, Num 3-4, pp 283-287, issn 0009-2614Article

Dynamic Behavior of Hydrogen Bonds from Pure Closed Shell to Shared Shell Interaction Regions Elucidated by AlM Dual Functional AnalysisHAYASHI, Satoko; MATSUIWA, Kohei; KITAMOTO, Masayuki et al.The journal of physical chemistry. A. 2013, Vol 117, Num 8, pp 1804-1816, issn 1089-5639, 13 p.Article

Role of dG/dw and dV/dw in AIM Analysis: An Approach to the Nature of Weak to Strong InteractionsNAKANISHI, Waro; HAYASHI, Satoko.The journal of physical chemistry. A. 2013, Vol 117, Num 8, pp 1795-1803, issn 1089-5639, 9 p.Article

Structuring EndsGARTHOFF, Jon.Philosophia (Ramat Gan). 2010, Vol 38, Num 4, pp 691-713, issn 0048-3893, 23 p.Article

Metal-metal bonding in bridged ligand systems : experimental and theoretical charge densities in Co33-CX)(CO)9 (X = H, Cl) : Aspects expérimentaux, spectroscopiques et théoriques en chimie inorganique = Integrated esperimental, spectroscopic and theoretical aspects of inorganic chemistryFARRUGIA, Louis J; EVANS, Cameron.Comptes rendus. Chimie. 2005, Vol 8, Num 9-10, pp 1566-1583, issn 1631-0748, 18 p.Article

Approximate transferability in alkanes revisitedLORENZO, Luis; MOSQUERA, Ricardo A.Chemical physics letters. 2002, Vol 356, Num 3-4, pp 305-312, issn 0009-2614Article

Intramolecular hydrogen bonding in 2'-deoxyribonucleosides: an AIM topological study of the electronic densityHOCQUET, Alexandre.PCCP. Physical chemistry chemical physics (Print). 2001, Vol 3, Num 15, pp 3192-3199, issn 1463-9076Article

Charge sensitivity analysis of oxide catalysts : TiO2(110) and (100) surface model clusters and H2O adsorptionNALEWAJSKI, R. F; KÖSTER, A. M; BREDOW, T et al.Journal of molecular catalysis. 1993, Vol 82, Num 2-3, pp 407-423, issn 0304-5102Conference Paper

Charge sensitivity analysis of oxide catalysts : oxidation-state dependence of the normal-mode description of V2O5 surface clustersNALEWAJSKI, R. F; KORCHOWIEC, J.Journal of molecular catalysis. 1993, Vol 82, Num 2-3, pp 383-405, issn 0304-5102Conference Paper

Electron correlation in molecules. II: General trends derived for isoelectronic seriesOLES, A. M; PFIRSCH, F; BORRMANN, W et al.Chemical physics. 1986, Vol 106, Num 1, pp 27-38, issn 0301-0104Article

An atoms-in-molecules model of bond energy distributions in polyatomic moleculesHOWARD, Sian T.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 15, pp 3113-3119, issn 1463-9076, 7 p.Article

An analytical expression for interatomic surfaces in the theory of atoms in moleculesPOPELIER, P. L. A.Theoretica chimica acta. 1994, Vol 87, Num 6, pp 465-476, issn 0040-5744Article

Atoms-in-a-molecule model of the chemical bondNALEWAJSKI, R. F; KONINSKI, M.Journal of physical chemistry (1952). 1984, Vol 88, Num 25, pp 6234-6240, issn 0022-3654Article

Carbonate-Mediated Fe(II) Oxidation in the Air-Cathode Fuel Cell: A Kinetic Model in Terms of Fe(II) SpeciationWEI SONG; ZHAI, Lin-Feng; CUI, Yu-Zhi et al.The journal of physical chemistry. A. 2013, Vol 117, Num 22, pp 4627-4635, issn 1089-5639, 9 p.Article

Red- and Blue-Shifted Hydrogen Bonds in the Cis-Trans Noncyclic Formic Acid DimerZHOU, Pan-Pan; QIU, Wen-Yuan.ChemPhysChem (Print). 2009, Vol 10, Num 11, pp 1847-1858, issn 1439-4235, 12 p.Article

The nature of the chemical bond in di- and polynuclear metal cluster complexes as depicted by the analysis of the electron localization function : Aspects expérimentaux, spectroscopiques et théoriques en chimie inorganique = Integrated esperimental, spectroscopic and theoretical aspects of inorganic chemistryANDRES, Juan; BERSKI, Slawomir; FELIZ, Marta et al.Comptes rendus. Chimie. 2005, Vol 8, Num 9-10, pp 1400-1412, issn 1631-0748, 13 p.Article

A new measure of hydrogen bonding strength: ab initio and atoms in molecules studiesGRABOWSKI, Slawomir J.Chemical physics letters. 2001, Vol 338, Num 4-6, pp 361-366, issn 0009-2614Article

A solution to the infrared paradoxRIERA, A.The Journal of chemical physics. 1993, Vol 99, Num 4, pp 2891-2896, issn 0021-9606Article

On geometric concepts in sensitivity analysis of molecular charge distributionNALEWAJSKI, R. F.International journal of quantum chemistry. 1992, Vol 42, Num 2, pp 243-265, issn 0020-7608Article

Atomic Volume as a Descriptor for Carbon Electronic Structure and StabilityKRZAN, Andrej; MAVRI, Janez.Journal of organic chemistry. 2011, Vol 76, Num 6, pp 1891-1893, issn 0022-3263, 3 p.Article

Distributed polarizabilities using the topological theory of atoms in moleculesANGYAN, J. G; JANSEN, G; LOOS, M et al.Chemical physics letters. 1994, Vol 219, Num 3-4, pp 267-273, issn 0009-2614Article

Orbitally resolved charge sensitivity analysis : basic concepts and relationsNALEWAJSKI, R. F; MROZEK, J.International journal of quantum chemistry. 1992, Vol 43, Num 3, pp 353-374, issn 0020-7608Article

Disproving a silicon analog of an alkyne with the aid of topological analyses of the electronic structure and ab initio molecular dynamics calculationsPIGNEDOLI, Carlo A; CURIONI, Alessandro; ANDREONI, Wanda et al.ChemPhysChem (Print). 2005, Vol 6, Num 9, pp 1795-1799, issn 1439-4235, 5 p.Article

Theoretical binding enthalpies and topological analysis of complexes of linear and cyclic ethers with Li+, Na+ and K+VILA, Antonio; PARDO, José M; MOSQUERA, Ricardo A et al.Chemical physics letters. 2003, Vol 375, Num 5-6, pp 499-505, issn 0009-2614, 7 p.Article

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