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Results 1 to 25 of 8119

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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

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

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

Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: quantum chemical calculations on the neutral BrMCl (M = Cu, Ag, Au)ATSUMI, Michiko; LINDH, Roland; GONZALEZ, Leticia et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 25, pp 10151-10157, issn 1463-9076, 7 p.Article

The evaluation of the surface heterogeneity of carbon blacks from the lattice density functional theoryKOWALCZYK, Piotr; KANEKO, Katsumi; TERZYK, Artur P et al.Carbon (New York, NY). 2004, Vol 42, Num 8-9, pp 1813-1823, issn 0008-6223, 11 p.Article

On comparing BJH and NLDFT pore-size distributions determined from N2 sorption on SBA-15 substrataOJEDA, Maria Luisa; ESPARZA, Juan Marcos; CAMPERO, Antonio et al.PCCP. Physical chemistry chemical physics (Print). 2003, Vol 5, Num 9, pp 1859-1866, issn 1463-9076, 8 p.Article

Elastic constants in density-functional theoryJONES, G. L.Molecular physics (Print). 1987, Vol 61, Num 2, pp 455-466, issn 0026-8976Article

Hardnesses from electrostatic potentialsHARBOLA, M. K; PARR, R. G; LEE, C et al.The Journal of chemical physics. 1991, Vol 94, Num 9, pp 6055-6056, issn 0021-9606, 2 p.Article

New insights into the properties and interactions of carbon chains as revealed by HRTEM and DFT analysisCASILLAS, Gilberto; MAYORAL, Alvaro; MINGJIE LIU et al.Carbon (New York, NY). 2014, Vol 66, pp 436-441, issn 0008-6223, 6 p.Article

Hybrid density functional―molecular mechanics calculations for core-electron binding energies of glycine in water solutionNISKANEN, Johannes; ARULMURUGAN, N; RINKEVICIUS, Zjlvinas et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 1, pp 244-254, issn 1463-9076, 11 p.Article

Zero-point vibrational corrections to isotropic hyperfine coupling constants in polyatomic moleculesXING CHEN; RINKEVICIUS, Zilvinas; ZEXING CAO et al.PCCP. Physical chemistry chemical physics (Print). 2011, Vol 13, Num 2, pp 696-707, issn 1463-9076, 12 p.Article

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