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A cluster study of aluminum adsorption on Ga-rich GaAs(100)(2 x 1) and β(4 x 2) surfacesMAYO, M. L; RAY, A. K.The European physical journal. D, Atomic, molecular and optical physics (Print). 2005, Vol 33, Num 3, pp 413-420, issn 1434-6060, 8 p.Article

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Comparative studies of the magnetic dipole and electric quadrupole hyperfine constants for the ground and low lying excited states of ²⁵Mg⁺SUR, C; SAHOO, B. K; CHAUDHURI, R. K et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2005, Vol 32, Num 1, pp 25-31, issn 1434-6060, 7 p.Article

Electron-impact ionization of H⁺2 using a time-dependent close-coupling methodPINDZOLA, M. S; ROBICHEAUX, F; COLGAN, J et al.Journal of physics. B. Atomic, molecular and optical physics (Print). 2005, Vol 38, Num 17, pp L285-L290, issn 0953-4075Article

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Structural distortion of pyridazine in the ¹(n, π*) excited state: Evidence for local excitationCHOI, Kyo-Won; AHN, Doo-Sik; LEE, Sungyul et al.ChemPhysChem (Print). 2004, Vol 5, Num 5, pp 737-739, issn 1439-4235, 3 p.Article

Cu^II in liquid ammonia: An approach by hybrid quantum-mechanical/molecular-mechanical molecular dynamics simulationSCHWENK, Christian F; RODE, Bernd M.ChemPhysChem (Print). 2004, Vol 5, Num 3, pp 342-348, issn 1439-4235, 7 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

A new method for distinguishing between Al₂X₆ (X = Cl, Br) conformers based on ab initio calculated nuclear quadrupole coupling constantsHADIPOUR, N. L; ELMI, F.Chemical physics letters. 2003, Vol 371, Num 1-2, pp 56-61, issn 0009-2614, 6 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

Electron capture dynamics of the water dimer: a direct ab initio dynamics studyTACHIKAWA, Hiroto.Chemical physics letters. 2003, Vol 370, Num 1-2, pp 188-196, issn 0009-2614, 9 p.Article

Gas phase spectroscopic studies on hydroquinone-water complexMEENAKSHI, P. S; BISWAS, N; WATEGAONKAR, S et al.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 2, pp 294-299, issn 1463-9076, 6 p.Article

Linear-scaling parallelization of the WIEN package with MPIGAO, Shiwu.Computer physics communications. 2003, Vol 153, Num 2, pp 190-198, issn 0010-4655, 9 p.Article

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Quantum-chemical study of the structure and stability of ethynyl pseudohalides : HC≡C-NCO and its isomersPASINSZKI, Tibor; HAVASI, Balazs.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 2, pp 259-267, issn 1463-9076, 9 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

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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

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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

Ab initio treatment of magnesium water cluster anions [Mg, nH₂O]^-, n ≤ 11REINHARD, Björn M; NIEDNER-SCHATTEBURG, Gereon.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 10, pp 1970-1980, issn 1463-9076, 11 p.Article

Assessing the performance of ab initio methods on static (hyper)polarizability predictions for silicon clusters. Si₄ as a test caseMAROULIS, George; POUCHAN, Claude.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 10, pp 1992-1995, issn 1463-9076, 4 p.Article