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Results 1 to 25 of 18113

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Hierarchy of Relative Bond Dissociation Enthalpies and Their Use to Efficiently Compute Accurate Absolute Bond Dissociation Enthalpies for C―H, C―C, and C―F BondsBUN CHAN; RADOM, Leo.The journal of physical chemistry. A. 2013, Vol 117, Num 17, pp 3666-3675, issn 1089-5639, 10 p.Article

Density Functional Theory Study on the Mechanism of Calcium Sulfate Reductive Decomposition by Carbon MonoxideXUEMEI ZHANG; XINGFU SONG; ZE SUN et al.Industrial & engineering chemistry research. 2012, Vol 51, Num 18, pp 6563-6570, issn 0888-5885, 8 p.Article

B-DNA characteristics are preserved in double stranded d(A)3·d(T)3 and d(G)3·d(C)3 mini-helixes: conclusions from DFT/M06-2X studyZUBATIUK, Tetiana A; SHISHKIN, Oleg V; GORB, Leonid et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 41, pp 18155-18166, issn 1463-9076, 12 p.Article

Simple and efficient decoupling in magic-angle spinning solid-state NMR: the XiX schemeDETKEN, Andreas; HARDY, Edme H; ERNST, Matthias et al.Chemical physics letters. 2002, Vol 356, Num 3-4, pp 298-304, issn 0009-2614Article

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

A time-resolved spectroscopy and density functional theory study of the solvent dependent photochemistry of fenofibric acidLI, Ming-De; JIANI MA; TAO SU et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 5, pp 1557-1568, issn 1463-9076, 12 p.Article

Constrained density functional theory applied to electron tunnelling between defects in MgOBLUMBERGER, Jochen; MCKENNA, Keith P.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 6, pp 2184-2196, issn 1463-9076, 13 p.Article

Hydrogen spillover mechanism on covalent organic frameworks as investigated by ab initio density functional calculationGUO, Jing-Hua; HONG ZHANG; YONGJIAN TANG et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 8, pp 2873-2881, issn 1463-9076, 9 p.Article

QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2WELKE, Kai; WATANABE, Hiroshi C; WOLTER, Tino et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 18, pp 6651-6659, issn 1463-9076, 9 p.Article

Density functional theory study of water adsorption on FeOOH surfacesOTTE, Katrin; SCHMAHL, Wolfgang W; PENTCHEVA, Rossitza et al.Surface science. 2012, Vol 606, Num 21-22, pp 1623-1632, issn 0039-6028, 10 p.Article

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

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

Coulomb stability limit of highly charged Cq+60 fullerenesDIAZ-TENDERO, S; ALCAMI, M; MARTIN, F et al.Physical review letters. 2005, Vol 95, Num 1, pp 013401.1-013401.4, issn 0031-9007Article

Assessment of density functional methods with correct asymptotic behaviorTSAI, Chen-Wei; SU, Yu-Chuan; LI, Guan-De et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 21, pp 8352-8361, issn 1463-9076, 10 p.Article

Spin crossover complexes [Fe(NH2trz)3](X)2·nH2O investigated by means of polarized Raman scattering and DFT calculationsTOBON, Yeny A; KABALAN, Lara; BONHOMMEAU, Sébastien et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 41, pp 18128-18137, issn 1463-9076, 10 p.Article

First-Principles Study of Molecular Hydrogen Adsorption and Dissociation on AlnCr (n = 1―13) ClustersLING GUO.The journal of physical chemistry. A. 2013, Vol 117, Num 16, pp 3458-3466, issn 1089-5639, 9 p.Article

Density Functional Theory Study of Methane Oxidation and Reforming on Pt(111) and Pt(211)YING CHEN; VLACHOS, Dionisios G.Industrial & engineering chemistry research. 2012, Vol 51, Num 38, pp 12244-12252, issn 0888-5885, 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

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

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

Comparison of S, Pt, and Hf adsorption on NiAl(110)CANING, Karin M; GLOVER, Will; GUNAYDIN, Hakan et al.Surface science. 2006, Vol 600, Num 10, pp 2079-2090, issn 0039-6028, 12 p.Article

Excitons in germanium nanowires : Quantum confinement, orientation, and anisotropy effects within a first-principles approachBRUNO, Mauro; PALUMMO, Maurizia; MARINI, Andrea et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 15, pp 153310.1-153310.4, issn 1098-0121Article

Density functional theory for general hard-core lattice gasesLAFUENTE, Luis; CUESTA, Jose A.Physical review letters. 2004, Vol 93, Num 13, pp 130603.1-130603.4, issn 0031-9007Article

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