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Results 1 to 25 of 12115

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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

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

The role of exchange in systematic DFT errors for some organic reactionsBRITTAIN, David R. B; CHING YEH LIN; GILBERT, Andrew T. B et al.PCCP. Physical chemistry chemical physics (Print). 2009, Vol 11, Num 8, pp 1138-1142, issn 1463-9076, 5 p.Article

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

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

Long-range corrected hybrid density functionals with damped atom-atom dispersion correctionsCHAI, Jeng-Da; HEAD-GORDON, Martin.PCCP. Physical chemistry chemical physics (Print). 2008, Vol 10, Num 44, pp 6615-6620, issn 1463-9076, 6 p.Article

The structure of density functionalsPERCUS, J. K.Journal of physics. Condensed matter (Print). 1994, Vol 6, Num 23A, pp A125-A130, issn 0953-8984, SUPConference Paper

Quantum study of hydrogen-oxygen-graphite interactionsJELEA, A; MARINELLI, F; FERRO, Y et al.Carbon (New York, NY). 2004, Vol 42, Num 15, pp 3189-3198, issn 0008-6223, 10 p.Article

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

Density functional study of graphite bulk and surface propertiesOOI, Newton; RAIRKAR, Asit; ADAMS, James B et al.Carbon (New York, NY). 2006, Vol 44, Num 2, pp 231-242, issn 0008-6223, 12 p.Article

Theory of hyperfine interactions in metalsAKAI, H; AKAI, M; BLÜGEL, S et al.Progress of theoretical physics. Supplement. 1990, Num 101, pp 11-77, issn 0375-9687Article

Application of MCD spectroscopy and TD-DFT to endohedral metallofullerenes for characterization of their electronic transitionsYAMADA, Michio; SLANINA, Zdenek; MIZOROGI, Naomi et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 10, pp 3593-3601, issn 1463-9076, 9 p.Article

Algebraic density functionalsGIRAUD, B. G; KARATAGLIDIS, S.Physics letters. Section B. 2011, Vol 703, Num 1, pp 88-93, issn 0370-2693, 6 p.Article

Entropic interfaces in hard-core model amphiphilic mixturesBRADER, Joseph M; SCHMIDT, Matthias.Journal of colloid and interface science. 2005, Vol 281, Num 2, pp 495-502, issn 0021-9797, 8 p.Article

On the upper bound of the electronic kinetic energy in terms of density functionalsDELLE SITE, L.Journal of physics. A, mathematical and general. 2005, Vol 38, Num 36, pp 7893-7899, issn 0305-4470, 7 p.Article

Evaluating push―pull dye efficiency using TD-DFT and charge transfer indicesGARCIA, Gregorio; ADAMO, Carlo; CIOFINI, Ilaria et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 46, pp 20210-20219, issn 1463-9076, 10 p.Article

Geometrically based density functional theory of liquidsROSENFELD, Y.Journal of physics. Condensed matter (Print). 1996, Vol 8, Num 47, pp 9289-9292, issn 0953-8984Conference Paper

Density-functional theory of elastic moduli: hard-sphere and Lennard-Jones crystalsJARIC, M. V; MOHANTY, U.Physical review. B, Condensed matter. 1988, Vol 37, Num 9, pp 4441-4457, issn 0163-1829Article

Density functional including nuclear thermal motion in compressed matterDYNIN, E. A.Teoretičeskaâ i matematičeskaâ fizika. 1992, Vol 92, Num 1, pp 154-157, issn 0564-6162Article

Two-component density-functional calculations for positrons trapped by defects in solidsPUSKA, M. J; KORHONEN, T; NIEMINEN, R. M et al.Applied surface science. 1997, Vol 116, pp 293-299, issn 0169-4332Conference Paper

Completely local relativistic density-functional theory : the role of the virialMARCH, N. H.Physical review. A. 1993, Vol 48, Num 6, pp 4778-4779, issn 1050-2947Article

Highly-efficient charge separation and polaron delocalization in polymer-fullerene bulk-heterojunctions: a comparative multi-frequency EPR and DFT studytNIKLAS, Jens; MARDIS, Kristy L; POLUEKTOV, Oleg G et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 24, pp 9562-9574, issn 1463-9076, 13 p.Article

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