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NEW ASPECT OF CALCULATIONS OF THE ELECTRONIC STRUCTURE OF MAGNETIC MATERIALSNOVAK P.1981; ACTA PHYS. SLOV.; ISSN 0323-0465; CSK; DA. 1981; VOL. 31; NO 2-3; PP. 81-88; ABS. RUS; BIBL. 23 REF.Article

Investigation of the adsorption of amino acids on Pd(111): A density functional theory studyJAMES, Joanna N; JEONG WOO HAN; SHOLL, David S et al.Applied surface science. 2014, Vol 301, pp 199-207, issn 0169-4332, 9 p.Article

NH3 on Si(001) : Can Gaussian cluster and planewave slab models agree on energetics?WARSCHKOW, O; MCDONELL, T. L; MARKS, N. A et al.Surface science. 2007, Vol 601, Num 14, pp 3020-3033, issn 0039-6028, 14 p.Article

Density functional theory study on direct catalytic decomposition of ammonia on Pd (111) surfaceZHAO JIANG; QI PAN; MENGMENG LI et al.Applied surface science. 2014, Vol 292, pp 494-499, issn 0169-4332, 6 p.Article

The adsorption and dissociation of H2S on Cu(100) surface: A DTF studySHENGHUI CHEN; SHUANGQING SUN; BINGJIE LIAN et al.Surface science. 2014, Vol 620, pp 51-58, issn 0039-6028, 8 p.Article

Adsorption and decomposition of NH3 on Ir(111): A density functional theory studyWUYING HUANG; CHUN CHENG; ERYIN FENG et al.Surface science. 2013, Vol 616, pp 29-35, issn 0039-6028, 7 p.Article

Adsorption of formaldehyde and formyl intermediates on Pt, PtRu-, and PtRuMo-alloy surfaces: A density functional studyTRI CAHYANTO, Wahyu; SHUKRI, Ganes; KEMAL AGUSTA, Mohammad et al.Applied surface science. 2013, Vol 266, pp 405-409, issn 0169-4332, 5 p.Article

The dehydrogenation of CH4 on Rh(111), Rh(110) and Rh(100) surfaces: A density functional theory studyBAOJUN WANG; LUZHI SONG; RIGUANG ZHANG et al.Applied surface science. 2012, Vol 258, Num 8, pp 3714-3722, issn 0169-4332, 9 p.Article

Local effect of Na adsorption on Cu(111)YU, S; BAHRIM, B; MAKARENKO, B et al.Surface science. 2012, Vol 606, Num 21-22, pp 1700-1704, issn 0039-6028, 5 p.Article

The properties of the Pt6/BaO(1 0 0) interface and NO adsorption at the interfaceZONGXIAN YANG; DONGWEI MA.Surface science. 2009, Vol 603, Num 16, pp 2413-2421, issn 0039-6028, 9 p.Article

Adsorption of pairs of NOx molecules on single-walled carbon nanotubes and formation of NO + N03 from NO2JIAYU DAI; GIANNOZZI, Paolo; JIANMIN YUAN et al.Surface science. 2009, Vol 603, Num 21, pp 3234-3238, issn 0039-6028, 5 p.Article

Electronic properties of single-molecule junction: Effect of the molecular distortionGAO, W; ZHAO, M; JIANG, Q et al.Applied surface science. 2009, Vol 255, Num 22, pp 9259-9263, issn 0169-4332, 5 p.Article

A first-principles study of methyl lactate adsorption on the chiral Cu (643) surfaceYUK, Simuck F; ASTHAGIRI, Aravind.Surface science. 2014, Vol 629, pp 28-34, issn 0039-6028, 7 p.Article

CH4 dissociation on NiCo (1 1 1) surface: A first-principles studyHONGYAN LIU; RIGUANG ZHANG; RUIXIA YAN et al.Applied surface science. 2011, Vol 257, Num 21, pp 8955-8964, issn 0169-4332, 10 p.Article

Ag-Cu alloy surfaces in an oxidizing environment: A first-principles studyPICCININ, Simone; STAMPFL, Catherine; SCHEFFLER, Matthias et al.Surface science. 2009, Vol 603, Num 10-12, pp 1467-1475, issn 0039-6028, 9 p.Article

Mechanistic investigations on the adsorption of thiophene over Zn3NiO4 bimetallic oxide clusterSHENGLI ZHANG; YONGHONG ZHANG; SHIPING HUANG et al.Applied surface science. 2012, Vol 258, Num 24, pp 10148-10153, issn 0169-4332, 6 p.Article

The kaolinite (0 0 1) polar basal planeXIAO LIANG HU; MICHAELIDES, Angelos.Surface science. 2010, Vol 604, Num 2, pp 111-117, issn 0039-6028, 7 p.Article

THE THEOREM OF HOHENBERG AND KOHN FOR SUBDOMAINS OF A QUANTUM SYSTEMRIESS J; MUENCH W.1981; THEOR. CHIM. ACTA; ISSN 0040-5744; DEU; DA. 1981; VOL. 58; NO 4; PP. 295-300; BIBL. 12 REF.Article

VARIATIONAL THEOREMS FOR THE SINGLE-PARTICLE PROBABILITY DENSITY AND DENSITY MATRIX IN MOMENTUM SPACEHENDERSON GA.1981; PHYS. REV. A; ISSN 0556-2791; USA; DA. 1981; VOL. 23; NO 1; PP. 19-20; BIBL. 4 REF.Article

SELF-CONSISTENCY CONDITION FOR CALCULATIONS BASED ON THE KOHN-SHAM FORMALISMHOLLAND BW.1980; PHYS. LETT. SECT. A; ISSN 0375-9601; NLD; DA. 1980; VOL. 79; NO 5-6; PP. 437-438; BIBL. 5 REF.Article

THE ROLE OF SELF-CORRELATION IN ESTIMATES OF CORRELATION ENERGIES VIA ONE-ELECTRON FUNCTIONALSLIBERLES A; BERKE CM; STREITWIESER A JR et al.1979; J. PHYS. CHEM.; USA; DA. 1979; VOL. 83; NO 3; PP. 409-412; BIBL. 28 REF.Article

DENSITY-FUNCTIONAL APPROACH TO LOCAL-FIELD EFFECTS IN FINITE SYSTEMS: PHOTOABSORPTION IN THE RARE GASESZANGWILL A; SOVEN P.1980; PHYS. REV. A; USA; DA. 1980; VOL. 21; NO 5; PP. 1561-1572; BIBL. 57 REF.Article

A ONE-TO-ONE MAPPING BETWEEN ONE-PARTICLE DENSITIES AND SOME N-PARTICLE ENSEMBLESVALONE SM.1980; J. CHEM. PHYS.; ISSN 0021-9606; USA; DA. 1980; VOL. 73; NO 9; PP. 4653-4655; BIBL. 15 REF.Article

ELECTRONEGATIVITY: THE DENSITY FUNCTIONAL VIEWPOINT.PARR RG; DONNELLY RA; LEVY M et al.1978; J. CHEM. PHYS.; U.S.A.; DA. 1978; VOL. 68; NO 8; PP. 3801-3807; BIBL. 34 REF.Article

GRADIENT EXPANSION OF THE KINETIC ENERGY DENSITY FUNCTIONAL: LOCAL BEHAVIOR OF THE KINETIC ENERGY DENSITYMURPHY DR; PARR RG.1979; CHEM. PHYS. LETTERS; NLD; DA. 1979; VOL. 60; NO 3; PP. 377-379; BIBL. 10 REF.Article

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