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Hydrogen Storage in Perovskite-Type Oxides ABO₃ for Ni/MH Battery Applications: A Density Functional Investigation : Alternative Energy SystemsQIANG WANG; ZHIQIAN CHEN; YUNGUI CHEN et al.Industrial & engineering chemistry research. 2012, Vol 51, Num 37, pp 11821-11827, issn 0888-5885, 7 p.Article

On the validity of the inverse conjecture in classical density functional theoryCHAYES, J. T; CHAYES, L.Journal of statistical physics. 1984, Vol 36, Num 3-4, pp 471-488, issn 0022-4715Article

Quantum fluid dynamics within a relativistic density-functional frameworkGHOSH, S. K; DEB, B. M.Journal of physics. A, mathematical and general. 1984, Vol 17, Num 12, pp 2463-2473, issn 0305-4470Article

Calculation of the total energy of charged point defects using the Greeńs-function techniqueBARAFF, G. A; SCHLUTER, M.Physical review. B, Condensed matter. 1984, Vol 30, Num 4, pp 1853-1866, issn 0163-1829Article

direct evaluation of the inverse dielectric matrix in semiconductorsKUNC, K; TOSATTI, E.Physical review. B, Condensed matter. 1984, Vol 29, Num 12, pp 7045-7047, issn 0163-1829Article

Si-III (BC-8) crystal phase of Si and C: structural properties, phase stabilities, and phase transitionsYIN, M. T.Physical review. B, Condensed matter. 1984, Vol 30, Num 4, pp 1773-1776, issn 0163-1829Article

Many-body properties calculated from the Kohn-Sham equations in density-functional theoryJANSEN, H. J. K.Physical review. B, Condensed matter. 1991, Vol 43, Num 14, pp 12025-12028, issn 0163-1829, 4 p.Article

Host-guest inclusion complex between β-cyclodextrin and paeonol: A theoretical approachHAIAHEM, Sakina; NOUAR, Leila; DJILANI, Imen et al.Comptes rendus. Chimie. 2013, Vol 16, Num 4, pp 372-379, issn 1631-0748, 8 p.Article

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An analytic expression for the electronic correlation term of the kinetic functionalDELLE SITE, Luigi.Journal of physics. A, mathematical and general. 2006, Vol 39, Num 12, pp 3047-3057, issn 0305-4470, 11 p.Article

Density-functional gradient series with normalized exchange-correlation holeSTODDART, J. C.Solid state communications. 1984, Vol 52, Num 12, pp 1047-1049, issn 0038-1098Article

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The NBO pattern in luminescent chromophores: unravelling excited-state features using TD-DFTLE GUENNIC, Boris; CHIBANI, Siwar; CHARAF-EDDIN, Azzam et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 20, pp 7534-7540, issn 1463-9076, 7 p.Article

Photophysical properties of NIR-emitting fluorescence probes: insights from TD-DFTBREMOND, Eric; ALBERTO, Marta E; RUSSO, Nino et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 25, pp 10019-10027, issn 1463-9076, 9 p.Article

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In silico quest for stable phosphastannaallenesPETRAR, Petronela M; BARTOK, Agota; NEMES, Gabriela et al.Comptes rendus. Chimie. 2013, Vol 16, Num 2, pp 153-158, issn 1631-0748, 6 p.Article

Density functional calculation of hydrogen-filled C₆₀ moleculesYANG, Chih-Kai.Carbon (New York, NY). 2007, Vol 45, Num 12, pp 2451-2453, issn 0008-6223, 3 p.Article

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