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Ab Initio Chemical Kinetics for SiH2 + Si2H6 and SiH3 + Si2H5 Reactions and the Related Unimolecular Decomposition of Si3H8 under a-Si/H CVD ConditionsRAGHUNATH, P; LIN, M. C.The journal of physical chemistry. A. 2013, Vol 117, Num 42, pp 10811-10823, issn 1089-5639, 13 p.Article

Magnetic Properties of Paddlewheels and Trinuclear Clusters with Exposed Metal SitesVOGIATZIS, Konstantinos D; KLOPPER, Wim; MAVRANDONAKIS, Andreas et al.ChemPhysChem (Print). 2011, Vol 12, Num 17, pp 3307-3319, issn 1439-4235, 13 p.Article

Ab initio calculation of the 66 low-lying electronic states of HeH+: adiabatic and diabatic representationsLOREAU, Jérôme; LIEVIN, Jacques; PALMERI, Patrick et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2010, Vol 43, Num 6, issn 0953-4075, 065101.1-065101.13Article

A Theoretical Study on the Electronic States and O-Loss Photodissociation of the NO2+ IonCHANG, Hai-Bo; HUANG, Ming-Bao.ChemPhysChem (Print). 2009, Vol 10, Num 3, pp 582-589, issn 1439-4235, 8 p.Article

Triplet-State Aromaticity of 4nπ-Electron Monocycles : Analysis of Bifurcation in the π Contribution to the Electron Localization FunctionVILLAUME, Sebastien; FOGARTY, Heather A; OTTOSSON, Henrik et al.ChemPhysChem (Print). 2008, Vol 9, Num 2, pp 257-264, issn 1439-4235, 8 p.Article

Spin-orbit coupling effects in the low-lying states of NH+ and NH-MINGJIE WAN; YUNGUANG ZHANG; CHENQUN SONG et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2008, Vol 41, Num 21, issn 0953-4075, 215102.1-215102.6Article

A self-consistent field solution for buckminsterfullereneDESPA, F.Fullerene science and technology. 1999, Vol 7, Num 1, pp 49-57, issn 1064-122XArticle

A method of calculation of self-consistent atomic potentials for a multicomponent mixture in the relativistic hartree-fock-slater approximationNOVIKOV, V. G.Computational mathematics and mathematical physics. 1997, Vol 37, Num 1, pp 104-112, issn 0965-5425Article

Anharmonic wave functions of proteins : quantum self-consistent field calculations of BPTIROITBERG, A; GERBER, R. B; ELBER, R et al.Science (Washington, D.C.). 1995, Vol 268, Num 5215, pp 1319-1322, issn 0036-8075Article

Etude par des méthodes multiconfigurationnelles des états fondamentaux et des premiers états excités d'associations moléculaires formées d'un cation métallique de transition et d'une molécule neutre = Study of ground and first excited states of molecular association of transition metal cations with neutral molecule using multiconfigurationnal methodsBouslama, Lotfi; Rolando, C.1995, 199 p.Thesis

Solvent Effect on the Stokes Shift and on the Nonfluorescent Decay of the Daidzein Molecular SystemOROZCO-GONZALEZ, Yoelvis; BISTAFA, Carlos; CANUTO, Sylvio et al.The journal of physical chemistry. A. 2013, Vol 117, Num 21, pp 4404-4411, issn 1089-5639, 8 p.Article

Isomers and Electronic States of Ni2O2H2 and Evaluation of the Effect of Charge on the Electronic Properties and Reactivity of Ni2O2HÜBNER, Olaf; HIMMEL, Hans-Jörg.The journal of physical chemistry. A. 2013, Vol 117, Num 47, pp 12635-12641, issn 1089-5639, 7 p.Article

Spin-Orbit Contributions in High-Spin Nitrenes/Carbenes: A Hybrid CASSCF/MRMP2 Study of Zero-Field Splitting TensorsSUGISAKI, Kenji; TOYOTA, Kazuo; SATO, Kazunobu et al.ChemPhysChem (Print). 2010, Vol 11, Num 14, pp 3146-3151, issn 1439-4235, 6 p.Article

Spectroscopy and metastability of BeO+GHALILA, H; LAHMAR, S; BEN LAKHDAR, Z et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2008, Vol 41, Num 20, issn 0953-4075, 205101.1-205101.7Article

Adiabatic potential energy curves of Li2JASIK, P; SIENKIEWICZ, J. E.Proceedings of SPIE, the International Society for Optical Engineering. 2005, pp 82-87, issn 0277-786X, isbn 0-8194-5846-5, 1Vol, 6 p.Conference Paper

Direct determination of fragment localized molecular orbitals and the orthogonality constraintSZEKERES, Zsolt; SURJAN, Péter R.Chemical physics letters. 2003, Vol 369, Num 1-2, pp 125-130, issn 0009-2614, 6 p.Article

The electric dipole polarity of the ground and low-lying metastable excited states of NFHARBISON, Gerard S.Journal of the American Chemical Society. 2002, Vol 124, Num 3, pp 366-367, issn 0002-7863Article

The vibrational structure and predissociation of the B state of HeBr2 using a simple theoretical methodJAEHOON JUNG; HOSUNG SUN.Chemical physics letters. 2001, Vol 336, Num 3-4, pp 311-320, issn 0009-2614Article

Cluster-embedding method to simulate large cluster and surface problemsJACOB, T; FRICKE, B; ANTON, J et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2001, Vol 16, Num 1-3, pp 257-260, issn 1434-6060Article

A two-particle quantum system in an electromagnetic field : Approximation of a self-consistent field and interparticle correlationsKULAKOVSKI, D. V; POPOV, A. M.Laser physics. 2000, Vol 10, Num 4, pp 967-973, issn 1054-660XArticle

Modélisation des systèmes complexes. Effets de solvant sur les modes de vibration d'un soluté au sein d'une solution = Complex system modelling. Solvent effects on vibration modes of a solute in a solutionRIVAIL, J.-L; RINALDI, D; DILLET, V et al.Journal de chimie physique. 1998, Vol 95, Num 8, pp 1818-1830, issn 0021-7689Conference Paper

Electronic Structure of N2P2 Four-Membered RingsESCUDERO, Daniel; FRONTERA, Antonio; STREUBEL, Rainer et al.ChemPhysChem (Print). 2014, Vol 15, Num 8, pp 1599-1603, issn 1439-4235, 5 p.Article

Accurate calculations of the 18 A-S states and 50 Ω states of PO+ cation: potential energy curves and spectroscopic parameters including the spin-orbit coupling effectZUNLUE ZHU; CHUNCAI CHENG; SHUAI WANG et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2014, Vol 68, Num 10, issn 1434-6060, 291.1-291.16Article

Ground and Excited State Surfaces for the Photochemical Bond Cleavage in Phenylmethylphenylphosphonium IonsTHALLMAIR, Sebastian; FINGERHUT, Benjamin P; DE VIVIE-RIEDLE, Regina et al.The journal of physical chemistry. A. 2013, Vol 117, Num 41, pp 10626-10633, issn 1089-5639, 8 p.Article

High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited State Potential Energy SurfacesZHEN LU; MATSIKA, Spiridoula.The journal of physical chemistry. A. 2013, Vol 117, Num 32, pp 7421-7430, issn 1089-5639, 10 p.Article

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