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Results 1 to 25 of 788

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Twenty Five Years of Finnis-Sinclair Potentials and Related IssuesACKLAND, Graeme; SUTTON, Adrian; VITEK, Vasek et al.Philosophical magazine (2003. Print). 2009, Vol 89, Num 34-36, issn 1478-6435, 438 p.Serial Issue

First Principles Study of Hydrogen Desorption from the NaAIH4 Surface Doped by Ti ClustersMICELI, Giacomo; GUZZO, Matteo; CUCINOTTA, Clotilde et al.Journal of physical chemistry. C. 2012, Vol 116, Num 6, pp 4311-4315, issn 1932-7447, 5 p.Article

Chemistry of Lewis Acid―Base Pairs on Oxide SurfacesMETIU, Horia; CHRETIEN, Steeve; ZHENPENG HU et al.Journal of physical chemistry. C. 2012, Vol 116, Num 19, pp 10439-10450, issn 1932-7447, 12 p.Article

Boundary conditions for augmented plane-wave methodsBROUDER, Christian.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 8, pp 085118.1-085118.5, issn 1098-0121Article

Exchange-correlation energy functional and virial theorem in the extended constrained-search theoryHIGUCHI, Katsuhiko; HIGUCHI, Masahiko.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 3, pp 035116.1-035116.7, issn 1098-0121Article

On the existence of negative pressure statesIMRE, Attila R.Physica status solidi. B. Basic research. 2007, Vol 244, Num 3, pp 893-899, issn 0370-1972, 7 p.Conference Paper

Density fitting of Coulomb integrals in electronic structure calculations of solidsVARGA, S.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 7, pp 073103.1-073103.3, issn 1098-0121Article

Intriguing Behavior of Halogenated Two-Dimensional TinYANDONG MA; YING DAI; MENG GUO et al.Journal of physical chemistry. C. 2012, Vol 116, Num 23, pp 12977-12981, issn 1932-7447, 5 p.Article

Core spin-polarization correction in pseudopotential-based electronic structure calculationsYAZYEV, Oleg V; TAVERNELLI, Ivano; HELM, Lothar et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 11, pp 115110.1-115110.5, issn 1098-0121Article

Dual-Copper Catalytic Site Formed in CuMFI Zeolite Makes Effective Activation of Ethane Possible Even at Room TemperatureITADANI, Atsushi; TORIGOE, Hiroe; YUMURA, Takashi et al.Journal of physical chemistry. C. 2012, Vol 116, Num 19, pp 10680-10691, issn 1932-7447, 12 p.Article

Enormously Enhanced Rectifying Performances by Modification of Carbon Chains for D―σ―A Molecular DevicesGUO, C; ZHANG, Z. H; KWONG, G et al.Journal of physical chemistry. C. 2012, Vol 116, Num 23, pp 12900-12905, issn 1932-7447, 6 p.Article

Electronic Structure and Initial Dehydrogenation Mechanism of M(BH4)2·2NH3 (M = Mg, Ca, and Zn): A First-Principles InvestigationXIAOWEI CHEN; XUEBIN YU.Journal of physical chemistry. C. 2012, Vol 116, Num 22, pp 11900-11906, issn 1932-7447, 7 p.Article

International Conference on Computational Materials ScienceKELLER, Jaime; MOHN, Peter.Philosophical magazine (2003. Print). 2008, Vol 88, Num 18-20, issn 1478-6435, 269 p.Conference Proceedings

Quantum disorder in the periodic anderson modelNOCE, Canio.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 9, pp 092506.1-092505.4, issn 1098-0121Article

Functional designed to include surface effects in self-consistent density functional theoryARMIENTO, R; MATTSSON, A. E.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 8, pp 085108.1-085108.5, issn 1098-0121Article

Optical matrix elements in tight-binding models with overlapSANDU, Titus.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 12, pp 125105.1-125105.6, issn 1098-0121Article

Mechanistic Comparison of the Dealumination in SSZ-13 and the Desilication in SAPO-34FJERMESTAD, Torstein; SVELLE, Stian; SWANG, Ole et al.Journal of physical chemistry. C. 2013, Vol 117, Num 26, pp 13442-13451, issn 1932-7447, 10 p.Article

Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy GroupsENYASHIN, Andrey N; IVANOVSKII, Alexander L.Journal of physical chemistry. C. 2013, Vol 117, Num 26, pp 13637-13643, issn 1932-7447, 7 p.Article

Friedel oscillation about a Friedel-Anderson impurityTAO, Y; BERGMANN, G.The European physical journal. B, Condensed matter physics (Print). 2012, Vol 85, Num 1, issn 1434-6028, 42.1-42.9Article

Polarizability of C70 Fullerene Derivatives C70X8 and C70X10 : Advanced Carbon NanostructuresSABIROV, D. Sh; GARIPOVA, R. R; BULGAKOV, R. G et al.Fullerenes, nanotubes, and carbon nanostructures (Print). 2012, Vol 20, Num 1-8, pp 386-390, issn 1536-383X, 5 p.Conference Paper

Core-level shifts in complex metallic systems from first principle : Towards atomistic materials designOLOVSSON, Weine; GÖRANSSON, Christian; MARTEN, Tobias et al.Physica status solidi. B. Basic research. 2006, Vol 243, Num 11, pp 2447-2464, issn 0370-1972, 18 p.Article

Numerical integration of exchange energy in the two-dimensional Brillouin zoneHARRIS, Frank E; FRIPIAT, Joseph G; DELHALLE, Joseph et al.Journal of physics. Condensed matter (Print). 2006, Vol 18, Num 23, pp 5493-5501, issn 0953-8984, 9 p.Article

Nonempirical construction of current-density functionals from conventional density-functional approximationsJIANMIN TAO; PERDEW, John P.Physical review letters. 2005, Vol 95, Num 19, pp 196403.1-196403.4, issn 0031-9007Article

C-H···BF2O2 Interactions in Crystals: A Case for Boron Hydrogen Bonding?ALEMANY, Pere; D'ALEO, Anthony; GIORGI, Michel et al.Crystal growth & design. 2014, Vol 14, Num 8, pp 3700-3703, issn 1528-7483, 4 p.Article

Oxidation Mechanism of Si(111)-7 × 7 by Water: A Theoretical StudyXINLAN WANG; SAI DUAN; XIN XU et al.Journal of physical chemistry. C. 2013, Vol 117, Num 30, pp 15763-15772, issn 1932-7447, 10 p.Article

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