New theoretical support for density-functional theory as commonly appliedLANGRETH, D. C.Physical review letters. 1984, Vol 52, Num 26, pp 2317-2320, issn 0031-9007Article

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

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

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

Density functional theory of nonuniform polyatomic systems. II: Rational closures for integral equationsCHANDLER, D; MCCOY, J. D; SINGER, S. J et al.The Journal of chemical physics. 1986, Vol 85, Num 10, pp 5977-5982, issn 0021-9606Article

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

Exact density functionals for ground-state energies. II: Details and remarksENGLISCH, H; ENGLISCH, R.Physica status solidi. B. Basic research. 1984, Vol 124, Num 1, pp 373-379, issn 0370-1972Article

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

Density functional calculations for atoms in the first transition seriesHARRISON, J. G.The Journal of chemical physics. 1983, Vol 79, Num 5, pp 2265-2269, issn 0021-9606Article

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 theory with self-interaction correction of the electronic energy structure of impurity atoms in insulator crystalsHEATON, R. A; HARRISON, J. G; LIN, C. C et al.Physical review. B, Condensed matter. 1985, Vol 31, Num 2, pp 1077-1089, issn 0163-1829Article

Embedding an iron atom in plasma: influence of the host plasma on the photoeffectPERROT, F; DHARMA-WARDANA, M. W. C.Physical review. A, General physics. 1985, Vol 31, Num 2, pp 970-979, issn 0556-2791Article

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

Hohenberg-Kohn theorem for time-dependent ensemblesTIE-CHENG LI; PEI-QING TONG.Physical review. A, General physics. 1985, Vol 31, Num 3, pp 1950-1951, issn 0556-2791Article

Density functional calculation of the electronegativity and other related properties of atoms and ions of the principal groups of the periodic tableBALBAS, L. C; VEGA, L. A; ALONSO, J. A et al.Zeitschrift für Physik. A, Atoms and nuclei. 1984, Vol 319, Num 3, pp 275-282, issn 0340-2193Article

Variationally determined occupation «numbers» in an extended Thomas-Fermi schemeMÜLLER, A. M. K.Zeitschrift für Naturforschung. Teil A : Physik, physikalische Chemie, Kosmophysik. 1984, Vol 39, Num 10, pp 919-923, issn 0340-4811Article