Accurate Hylleraas-like functions for the He atom with correct cusp conditionsRODRIGUEZ, K. V; GASANEO, G.Journal of physics. B. Atomic, molecular and optical physics (Print). 2005, Vol 38, Num 16, pp L259-L267, issn 0953-4075Article

Propagation of double Rydberg wave packetsROBICHEAUX, F; FORREY, R. C.Journal of physics. B. Atomic, molecular and optical physics (Print). 2005, Vol 38, Num 2, pp S363-S371, issn 0953-4075Article

Can one assess the π character of a C - C bond with the help of the NMR spin: Spin coupling constants ?CREMER, Dieter; KRAKA, Elfi; WU, Anan et al.ChemPhysChem (Print). 2004, Vol 5, Num 3, pp 349-366, issn 1439-4235, 18 p.Article

Exactly solvable potentials for some triatomic molecular systemsHOUNKONNOU, M. N; SODOGA, K; JUSTUM, Y et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2004, Vol 37, Num 9, pp 1859-1872, issn 0953-4075, 14 p.Article

Homolytic C-H and N-H bond dissociation energies of strained organic compoundsYONG FENG; LEI LIU; WANG, Jin-Ti et al.Journal of organic chemistry. 2004, Vol 69, Num 9, pp 3129-3138, issn 0022-3263, 10 p.Article

Theory of inelastic electric current through single moleculesASAI, Yoshihiro.Physical review letters. 2004, Vol 93, Num 24, pp 246102.1-246102.4, issn 0031-9007Article

Modified Lewis theoryNELSON, P. G.Recent research developments in inorganic chemistry (Vol. 4 (2004)). Recent research developments in inorganic chemistry. 2004, pp 1-11, isbn 81-7895-122-3, 11 p.Book Chapter

Characterizing unpaired electrons from the one-particle density matrixHEAD-GORDON, Martin.Chemical physics letters. 2003, Vol 372, Num 3-4, pp 508-511, issn 0009-2614, 4 p.Article

Confined quantum systems: a comparison of the spectral properties of the two-electron quantum dot, the negative hydrogen ion and the helium atomSAKO, T; DIERCKSEN, G. H. F.Journal of physics. B. Atomic, molecular and optical physics (Print). 2003, Vol 36, Num 9, pp 1681-1702, issn 0953-4075, 22 p.Article

Intramolecular charge transfer in 4-cyano-(4'-methylthio)diphenyl-acetyleneAMINI, Ata; HARRIMAN, Anthony.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 7, pp 1344-1351, issn 1463-9076, 8 p.Article

Local confinement of unpaired electrons in non-Kekuléan benzenoid hydrocarbonsMORIKAWA, Tetsuo; NARITA, Susumu; SHIBUYA, Tai-Ichi et al.Chemical physics letters. 2003, Vol 375, Num 1-2, pp 191-195, issn 0009-2614, 5 p.Article

Localized molecular orbitals for excited states n → π* (CO) excitationPITARCH-RUIZ, Jose; EVANGELISTI, Stefano; MAYNAU, Daniel et al.Chemical physics letters. 2003, Vol 372, Num 1-2, pp 22-27, issn 0009-2614, 6 p.Article

Quantum flux through a conical intersectionJINGRUI LI; WOYWOD, Clemens.Chemical physics letters. 2003, Vol 372, Num 1-2, pp 128-138, issn 0009-2614, 11 p.Article

An exact chemical decomposition scheme for the molecular energyMAYER, I.Chemical physics letters. 2003, Vol 382, Num 3-4, pp 265-269, issn 0009-2614, 5 p.Article

MO theory of isotope symmetry breaking in HDO and HDGONCALVES, Cristina P; MOHALLEM, José R.Chemical physics letters. 2003, Vol 380, Num 3-4, pp 378-382, issn 0009-2614, 5 p.Article

Molecular mechanics parameters for the modelling of four-coordinate Zn(II) porphyrinsMARQUES, Helder M; CUKROWSKI, Ignacy.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 24, pp 5499-5506, issn 1463-9076, 8 p.Article

Ensuring N-representability: Coleman's algorithmBESTE, A; RUNGE, K; BARTLETT, R et al.Chemical physics letters. 2002, Vol 355, Num 3-4, pp 263-269, issn 0009-2614Article

Angular orientation of wave packets in molecules and atomsSHAPIRO, E. A.Laser physics. 2002, Vol 12, Num 12, pp 1448-1454, issn 1054-660X, 7 p.Article

Application of efficient composite methods for computing with certainty periodic orbits in molecular systemsPERDIOU, A. E; KALANTONIS, V. S; PERDIOS, E. A et al.Computer physics communications. 2002, Vol 148, Num 2, pp 227-235, issn 0010-4655, 9 p.Article

Configuration irregularities: Deviations from the Madelung rule and inversion of orbital energy levelsMEEK, Terry L; ALLEN, Leland C.Chemical physics letters. 2002, Vol 362, Num 5-6, pp 362-364, issn 0009-2614, 3 p.Article

Introduction of the explicit long-range nonlocality as an alternative to the gradient expansion approximation for the kinetic-energy functionalTRAN, Fabien; WESOTOWSKI, Tomasz A.Chemical physics letters. 2002, Vol 360, Num 3-4, pp 209-216, issn 0009-2614, 8 p.Article

Non-adiabatic couplings in Liouville description of mixed quantum-classical dynamicsANDO, Koji.Chemical physics letters. 2002, Vol 360, Num 3-4, pp 240-242, issn 0009-2614, 3 p.Article

Sturmian approach to one-electron many-center systems: integrals and iteration schemesAQUILANTI, Vincenzo; CALIGIANA, Andrea.Chemical physics letters. 2002, Vol 366, Num 1-2, pp 157-164, issn 0009-2614, 8 p.Article

Maximal negative ionization of atoms and moleculesHOGREVE, H.Theoretical prospect of negative ions 2002. 2002, pp 61-97, isbn 81-7736-077-9, 37 p.Book Chapter

On the electron-electron coalescence function in Hartree-Fock theoryKOGA, Toshikatsu.Chemical physics letters. 2001, Vol 344, Num 1-2, pp 120-124, issn 0009-2614Article