ct.\*:("Ab initio calculations")
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Persistent (amino)(silyl)carbenesCANAC, Yves; CONEJERO, Salvador; DONNADIEU, Bruno et al.Journal of the American Chemical Society. 2005, Vol 127, Num 20, pp 7312-7313, issn 0002-7863, 2 p.Article
The azaacepentalenide anion: A new aromatic, bowl-shaped heterocycleMASCAL, Mark; BERTRAN, Jordi Ceron.Journal of the American Chemical Society. 2005, Vol 127, Num 5, pp 1352-1353, issn 0002-7863, 2 p.Article
Numerical treatment of diatomic two-electron molecules using a B-spline based CI methodVANNE, Yulian V; SAENZ, Alejandro.Journal of physics. B. Atomic, molecular and optical physics (Print). 2004, Vol 37, Num 20, pp 4101-4118, issn 0953-4075, 18 p.Article
Ab initio calculations on the ground and low-lying excited states of InHWENLI ZOU; MEIRONG LIN; XINZHENG YANG et al.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 6, pp 1106-1109, issn 1463-9076, 4 p.Article
Long-range interactions within the H2O moleculeBRANDAO, Joao; RIO, Carolina M. A.Chemical physics letters. 2003, Vol 372, Num 5-6, pp 866-872, issn 0009-2614, 7 p.Article
Quasirelativistic multipartitioning perturbation theory calculations on electronic transitions in Au2ITKIN, Igor; ZAITSEVSKII, Andréi.Chemical physics letters. 2003, Vol 374, Num 1-2, pp 143-150, issn 0009-2614, 8 p.Article
Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3.nH2O (n = 1-3)MAJUMDAR, D; ROSZAK, S; BALASUBRAMANIAN, K et al.Chemical physics letters. 2003, Vol 372, Num 1-2, pp 232-241, issn 0009-2614, 10 p.Article
A parametrized optimized effective potential for atomsSARSA, A; GALVEZ, F. J; BUENDIA, E et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2003, Vol 36, Num 22, pp 4393-4402, issn 0953-4075, 10 p.Article
Calculated structures of [Au=C=Au]2+ and related systemsPYYKKÖ, Pekka; PATZSCHKE, Michael; SUURPERE, Jaak et al.Chemical physics letters. 2003, Vol 381, Num 1-2, pp 45-52, issn 0009-2614, 8 p.Article
Quantum chemical study of LnIII(pyridine-dicarboxy-amide)1 complexesDOBLER, M; HIRATA, M; TACHIMORI, S et al.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 12, pp 2499-2504, issn 1463-9076, 6 p.Article
A comparative theoretical study of bonding in UO++2, UO+2, UO2, UO-2, OUCO, O2U(CO)2 and UO2CO3MAJUMDAR, D; BALASUBRAMANIAN, K; NITSCHE, H et al.Chemical physics letters. 2002, Vol 361, Num 1-2, pp 143-151, issn 0009-2614Article
An ab initio study of potential energy surfaces of CH3COCN dissociation on the low-lying statesDING, Wan-Jian; FANG, Wei-Hai; LIU, Ruo-Zhuang et al.Chemical physics letters. 2002, Vol 351, Num 1-2, pp 9-17, issn 0009-2614Article
Ring currents in the porphyrins: A four-orbital modelSTEINER, Erich; FOWLER, Patrick W.ChemPhysChem (Print). 2002, Vol 3, Num 1, pp 114-116, issn 1439-4235Article
The leap-frog effect of ring currents in benzeneLIGABUE, Andrea; SONCINI, Alessandro; LAZZERETTI, Paolo et al.Journal of the American Chemical Society. 2002, Vol 124, Num 9, pp 2008-2014, issn 0002-7863Article
On the α and β parameters in Hückel theory including overlap for simple σ molecular systemsMAGNASCO, Valerio.Chemical physics letters. 2002, Vol 363, Num 5-6, pp 544-549, issn 0009-2614, 6 p.Article
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2C=SiLiFSHENGYU FENG; DACHENG FENG; MEIJIANG LI et al.Chemical physics letters. 2001, Vol 339, Num 1-2, pp 103-109, issn 0009-2614Article
An electron density analysis of the proximity effect in linear alkyl diethersVILA, Antonio; MOSQUERA, Ricardo A.Chemical physics letters. 2001, Vol 345, Num 5-6, pp 445-452, issn 0009-2614Article
Charge polarization with large amplitude hydrogen motion of pyrazinyl radical: implication for the diffusion dynamicsMORITA, Akihiro; KATO, Shigeki.Chemical physics letters. 2001, Vol 348, Num 1-2, pp 155-159, issn 0009-2614Article
Interaction of trivalent lanthanide cations with phosphoryl derivatives, amide, anisole, pyridine and triazine ligands : A quantum mechanics studyBAADEN, M; BERNY, F; BOEHME, C et al.Journal of alloys and compounds. 2000, Vol 303-04, pp 104-111, issn 0925-8388Conference Paper
Ab initio determination of the induced ring current in aromatic moleculesJUSELIUS, J; SUNDHOLM, D.PCCP. Physical chemistry chemical physics (Print). 1999, Vol 1, Num 15, pp 3429-3435, issn 1463-9076Article
On the implicit integral character of Roothaan's expansionDACOSTA, H. F. M; TRSIC, M; DA SILVA, A. B. F et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 1999, Vol 5, Num 3, pp 375-380, issn 1434-6060Article
Wave functions for two- and three-electron atoms and isoelectronic ionsPATIL, S. H.The European physical journal. D, Atomic, molecular and optical physics (Print). 1999, Vol 6, Num 2, pp 171-177, issn 1434-6060Article
Structures and ground state spin multiplicities of poly-radical-ions of homo- and heteronuclear dendralenesVOGEL, H; SCHLEITZER, A; DIETZ, F et al.Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals. 1997, Vol 306, pp 495-500, issn 1058-725XConference Paper
Theoretical studies on nonlinear optical properties of organometallic conjugated systems. III: second hyperpolarizabilities of Mn(I)-carbene systemsSHIGEMOTO, I; NAKANO, M; YAMADA, S et al.Synthetic metals. 1997, Vol 86, Num 1-3, pp 2241-2242, issn 0379-6779Conference Paper
Ètude spectroscopique ab-initio de LiH et LiH+ au-delà de l'approximation de Born Oppenheimer = Ab-initio spectroscopic study for the LiH and LiH+ molecules beyond the Born Oppenheimer approximationBerriche, Hamid; Gadèa, F.-X.1995, 230 p.Thesis