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Results 1 to 25 of 18109

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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

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

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

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

A DFT study the solvent effects of H2 adsorption on Cu(h k I) surfaceZHIJUN ZUO; WEI HUANG; PEIDE HAN et al.Applied surface science. 2012, Vol 258, Num 8, pp 3364-3367, issn 0169-4332, 4 p.Article

Density-Functional Theory for Polymer―Carbon Dioxide MixturesXIAOFEI XU; CRISTANCHO, Diego E; COSTEUX, Stéphane et al.Industrial & engineering chemistry research. 2012, Vol 51, Num 9, pp 3832-3840, issn 0888-5885, 9 p.Article

Study of the TiSi interface formed by Ti deposition on a clean Si (100) surface A periodic DFT studyANEZ, Rafael; SAN-MIGUEL, Miguel A; FDEZ SANZ, Javier et al.Surface science. 2012, Vol 606, Num 7-8, pp 754-761, issn 0039-6028, 8 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

DFT calculations of adenine adsorption on coin metal (110) surfacesRAULS, E; BLANKENBURG, S; SCHMIDT, W. G et al.Surface science. 2008, Vol 602, Num 13, pp 2170-2174, issn 0039-6028, 5 p.Article

Magnetic communication through functionalized nanotubes : A theoretical studyRUIZ, Eliseo; NUNZI, Francesca; ALVAREZ, Santiago et al.Nano letters (Print). 2006, Vol 6, Num 3, pp 380-384, issn 1530-6984, 5 p.Article

Density functional theory study of methanol conversion via cold plasmasYOU HAN; WANG, Jian-Guo; CHENG, Dang-Guo et al.Industrial & engineering chemistry research. 2006, Vol 45, Num 10, pp 3460-3467, issn 0888-5885, 8 p.Conference Paper

Derivative discontinuities in time-dependent density-functional theoryMUNDT, Michael; KÜMMEL, Stephan.Physical review letters. 2005, Vol 95, Num 20, pp 203004.1-203004.4, issn 0031-9007Article

Dynamical density functional theory for interacting brownian particles: Stochastic or deterministic?ARCHERY, Andrew J; RAUSCHER, Markus.Journal of physics. A, mathematical and general. 2004, Vol 37, Num 40, pp 9325-9333, issn 0305-4470, 9 p.Article

A plethora of electronegativity scalesMALITO, J.Chimica oggi. 1995, Vol 13, Num 11-12, pp 57-64, issn 0392-839XArticle

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

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