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Density functional theory study of hydrogenation mechanism in Fe-doped Mg(0 001) surfaceGUANGXIN WU; JIEYU ZHANG; YONGQUAN WU et al.Applied surface science. 2009, Vol 255, Num 12, pp 6338-6344, issn 0169-4332, 7 p.Article

A periodic density functional study of the location of titanium within TS-1GALE, Julian D.Solid state sciences. 2006, Vol 8, Num 3-4, pp 234-240, issn 1293-2558, 7 p.Article

Charging mechanism for the bond elongation observed in suspended chains of gold atomsAYUELA, A; PUSKA, M. J; NIEMINEN, R. M et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 16, pp 161403.1-161403.4, issn 1098-0121Article

Computational chemistry study of solid and aqueous solution interfaceMART, Ugur; CHANGHO JUNG; KOYAMA, Michihisa et al.Applied surface science. 2005, Vol 244, Num 1-4, pp 640-643, issn 0169-4332, 4 p.Conference Paper

Reactivity between molybdenum and TiO2(110) surfaces : evidence of a sub-monolayer mode and a multilayer modeDOMENICHINI, B; KRÜGER, P; BREVET, A et al.Applied surface science. 2005, Vol 244, Num 1-4, pp 403-407, issn 0169-4332, 5 p.Conference Paper

An efficient algorithm for electronic-structure calculationsTSUCHIDA, Eiji.Journal of the Physical Society of Japan. 2002, Vol 71, Num 1, pp 197-203, issn 0031-9015Article

Density functional theory in the canonical ensemble: I. General formalismHERNANDO, J. A.Journal of physics. Condensed matter (Print). 2002, Vol 14, Num 3, pp 303-317, issn 0953-8984Article

Density-functional study of the Mott gap in the Hubbard modelLIMA, N. A; OLIVEIRA, L. N; CAPELLE, K et al.Europhysics letters (Print). 2002, Vol 60, Num 4, pp 601-607, issn 0295-5075Article

Optimized effective potential method and KLI approximation for systems with degenerate orbitals in the LCAO calculationsAIGA, Fumihiko; TADA, Tsukasa.Journal of the Physical Society of Japan. 2002, Vol 71, Num 2, pp 470-475, issn 0031-9015Article

Density functional theory of magnetic systems revisitedESCHRIG, H; PICKETT, W. E.Solid state communications. 2001, Vol 118, Num 3, pp 123-127, issn 0038-1098Article

Evaluation of bonding state of BCC(Fe) edge dislocation core by DV-Xα cluster method : Advances in computational materials science and engineering IIFUKUDA, Takeshi; HIDA, Moritaka; SAKAKIBARA, Akira et al.Materials transactions - JIM. 2001, Vol 42, Num 11, pp 2232-2237, issn 0916-1821Article

Strategies for massively parallel local-orbital-based electronic structure methodsPEDERSON, M. R; POREZAG, D. V; KORTUS, J et al.Physica status solidi. B. Basic research. 2000, Vol 217, Num 1, pp 197-218, issn 0370-1972Article

A Self-Consistent charge density-functional based tight-binding method for predictive materials simulations in physics, chemistry and biologyFRAUENHEIM, T; SEIFERT, G; ELSTNER, M et al.Physica status solidi. B. Basic research. 2000, Vol 217, Num 1, pp 41-62, issn 0370-1972Article

A scalar relativistic full-potential LCAO methodSUZUKI, S; NAKAO, K.Journal of the Physical Society of Japan. 2000, Vol 69, Num 2, pp 532-542, issn 0031-9015Article

Dielectric response functions studied by an all-electron mixed-basis approachISHII, S; OHNO, K; KAWAZOE, Y et al.Materials transactions - JIM. 1999, Vol 40, Num 11, pp 1209-1212, issn 0916-1821Article

A relativistic current- and spin-density functional theory and a single-particle equationHIGUCHI, M; HASEGAWA, A.Journal of the Physical Society of Japan. 1997, Vol 66, Num 1, pp 149-157, issn 0031-9015Article

Many-body corrections of the mass enhancement in UX3 intermetallic compoundsOLSOVEC, M; DIVIS, M.Physica status solidi. B. Basic research. 1996, Vol 195, Num 2, pp K13-K16, issn 0370-1972Article

Bulk modulus calculations based on perturbation self-consistencyXIE, Y; HAN, R.Journal of physics. Condensed matter (Print). 1996, Vol 8, Num 38, pp 7199-7204, issn 0953-8984Article

Hydrogen-bonded assembly of water and chloride in a 3D supramolecular hostANANTA KUMAR GHOSH; GHOSHAL, Debajyoti; RIBAS, Joan et al.Crystal growth & design. 2006, Vol 6, Num 1, pp 36-39, issn 1528-7483, 4 p.Article

Portraits of some representatives of metal boride carbide and boride silicide compoundsBEN YAHIA, Mouna; ROGER, Jérome; ROCQUEFELTE, Xavier et al.Journal of solid state chemistry (Print). 2006, Vol 179, Num 9, pp 2779-2786, issn 0022-4596, 8 p.Conference Paper

Ab initio comparative study of montmorillonite structural modelsMINISINI, B; TSOBNANG, F.Applied surface science. 2005, Vol 242, Num 1-2, pp 21-28, issn 0169-4332, 8 p.Article

Inelastic effects on the transport properties of alkanethiolsCHEN, Yu-Chang; ZWOLAK, Michael; DI VENTRA, Massimiliano et al.Nano letters (Print). 2005, Vol 5, Num 4, pp 621-624, issn 1530-6984, 4 p.Article

Transition metal AB3 intermetallics : Structure maps based on quantum mechanical stabilityCLARK, Peter Michael; LEE, Stephen; FREDRICKSON, Daniel C et al.Journal of solid state chemistry (Print). 2005, Vol 178, Num 4, pp 1269-1283, issn 0022-4596, 15 p.Article

Nearly-free-electron gas in a silicon cageREVELES, J. Ulises; KHANNA, S. N.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 16, pp 165413.1-165413.6, issn 1098-0121Article

Van der Waals density functional for general geometriesDION, M; RYDBERG, H; SCHRÖDER, E et al.Physical review letters. 2004, Vol 92, Num 24, pp 246401.1-246401.4, issn 0031-9007Article

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