Ab initio and experimental study of the K-shell spectra of s-triazineDUFLOT, D; SIDHOUM, K; FLAMENT, J.-P et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2005, Vol 35, Num 2, pp 239-248, issn 1434-6060, 10 p.Article

Bonding in radon hexafluoride: An unusual relativistic problem?FILATOV, Michael; CREMER, Dieter.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 6, pp 1103-1105, issn 1463-9076, 3 p.Article

Ab initio study of the minimum-energy structure of trans-azobenzeneKURITA, Noriyuki; IKEGAMI, Tsutomu; ISHIKAWA, Yasuyuki et al.Chemical physics letters. 2002, Vol 360, Num 3-4, pp 349-354, issn 0009-2614, 6 p.Article

On the convergence of the (ΔE^CCSD(T) - ΔE^MP2) term for complexes with multiple H-bondsJURECKA, Petr; HOBZA, Pavel.Chemical physics letters. 2002, Vol 365, Num 1-2, pp 89-94, issn 0009-2614, 6 p.Article

Tautomery and H-bonding characteristics of 2-aminopurine: a combined experimental and theoretical studyRAMAEKERS, R; ADAMOWICZ, L; MAES, G et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2002, Vol 20, Num 3, pp 375-388, issn 1434-6060, 14 p.Article

Efficient calculation of canonical MP2 energiesPULAY, P; SAEBO, S; WOLINSKI, K et al.Chemical physics letters. 2001, Vol 344, Num 5-6, pp 543-552, issn 0009-2614Article

Gaussian-theory predictions of proton transfer to water of phenol and 3-chlorophenol : resolution of an apparent difficultySMITH, Brian J; BRANSON, Kim; SCHÜÜRMANN, Gerrit et al.Chemical physics letters. 2001, Vol 342, Num 3-4, pp 402-404, issn 0009-2614Article

Is the Lamb shift chemically significant?DYALL, Kenneth G; BAUSCHLICHER, Charles W; SCHWENKE, David W et al.Chemical physics letters. 2001, Vol 348, Num 5-6, pp 497-500, issn 0009-2614Article

Stability of XSO₂ (X = F, Cl, and Br) radical: impact of the basis set on X-S bonding energy in ab initio and DFT calculationsKHALIZOV, Alexei F; ARIYA, Parisa A.Chemical physics letters. 2001, Vol 350, Num 1-2, pp 173-180, issn 0009-2614Article

The structure and stability of the complex formed between NO⁺ and COWRIGHT, Timothy G; LEE, Edmond P. F.Chemical physics letters. 2001, Vol 340, Num 1-2, pp 179-185, issn 0009-2614Article

Theoretical investigations on structure, electrostatic potentials and vibrational frequencies of diglyme and Li⁺-(diglyme) conformersGEJJI, Shridhar P; GADRE, Shridhar R; BARGE, Vishal J et al.Chemical physics letters. 2001, Vol 344, Num 5-6, pp 527-535, issn 0009-2614Article

Cooperative effects in water tetramers. Comparison between the empirical many-body model TCPE and ab initio calculationsMASELLA, M.Comptes rendus de l'académie des sciences. Serie IIc, chimie. 1998, Vol 1, Num 7, pp 441-447, issn 1387-1609Article

Adducts of hydrogen and methane with Os(II) and Os(IV) complexes : Theoretical analysis of (η2-H2)OsCl2(PH3)2 and (η-CH4)OsCl2(PH3)2 molecular complexes by RHF, MP2 and DFT methodsAVDEEV, V. I; ZHIDOMIROV, G. M.Catalysis today. 1998, Vol 42, Num 3, pp 247-261, issn 0920-5861Conference Paper

Longueurs de liaisons ab initio = Ab initio bond lengthsDEMAISON, J; BOUDDOU, A; MARGULES, L et al.Journal de chimie physique. 1998, Vol 95, Num 8, pp 1804-1817, issn 0021-7689Conference Paper

Etude théorique du dihydrate protonné H₅O₂⁺ et des deux sous-systèmes H₂O et H₃O⁺: propriétés électriques et interactions intermoléculaires pour les états fondamentaux et les premiers états excités = Theoretical study of the H₅O₂⁺ protonated dihydrate and the two H₂O and H₃O⁺ subsystems: electric properties and intermolecular interactions in the ground and lowest excited statesKlein, Stéphane; Kochanski, Elise; Strich, Alain et al.1997, 164 p.Thesis

A theoretical investigation on the mechanism and kinetics for the reaction of SiH₂Cl₂ with atomic O (³P)QINGZHU ZHANG; SHAOKUN WANG; YUESHU GU et al.Chemical physics letters. 2003, Vol 369, Num 1-2, pp 145-151, issn 0009-2614, 7 p.Article

Ab initio correlated comparative study of the torsional potentials for 2,2'-bipyrrole and 2,2'-bifuran five membered heterocyclic dimersDUARTE, Hélio A; DUANI, Helena; DE ALMEIDA, Wagner B et al.Chemical physics letters. 2003, Vol 369, Num 1-2, pp 114-124, issn 0009-2614, 11 p.Article

Relativistic and correlation effects on spectroscopic constants of the hydrogen astatide moleculeSTYSZYNSKI, Jacek; KOBUS, Jacek.Chemical physics letters. 2003, Vol 369, Num 3-4, pp 441-448, issn 0009-2614, 8 p.Article

Substituent effects on the geometries and energies of the tin-nitrogen multiple bondHU, Ya-Hui; SU, Ming-Der.Chemical physics letters. 2003, Vol 371, Num 3-4, pp 246-252, issn 0009-2614, 7 p.Article

Planarization of 1,3,5,7-cyclooctatetraene as a result of a partial rehybridization at carbon atoms: an MP2/6-31G* and B3LYP/6-311G** studyKRYGOWSKI, Tadeusz M; PINDELSKA, Edyta; CYRANSKI, Michał K et al.Chemical physics letters. 2002, Vol 359, Num 1-2, pp 158-162, issn 0009-2614, 5 p.Article

Electronic excitation and singlet-triplet coupling in uracil tautomers and uracil-water complexes: A quantum chemical investigationMARIAN, C. M; SCHNEIDER, F; KLEINSCHMIDT, M et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2002, Vol 20, Num 3, pp 357-367, issn 1434-6060, 11 p.Article

Multireference Møller-Plesset perturbation theory using spin-dependent orbital energiesKOBAYASHI, Yuka; NAKANO, Haruyuki; HIRAO, Kimihiko et al.Chemical physics letters. 2001, Vol 336, Num 5-6, pp 529-535, issn 0009-2614Article

Triplet states of carbenium and silylium cationsIGNATYEV, Igor S; SCHAEFER, Henry F; VON RAGUE SCHLEYER, Paul et al.Chemical physics letters. 2001, Vol 337, Num 1-3, pp 158-168, issn 0009-2614Article

A MS-CASPT2 study of the low-lying electronic excited states of CH₂BrClROZGONYI, Tamas; FEURER, Thomas; GONZALEZ, Leticia et al.Chemical physics letters. 2001, Vol 350, Num 1-2, pp 155-164, issn 0009-2614Article

Ab initio electronic structure studies of Na₂OH and its anionCHEOL HO CHOI; GANG HO LEE.Chemical physics letters. 2001, Vol 349, Num 5-6, pp 530-536, issn 0009-2614Article