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Results 1 to 25 of 27099

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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

Density functional theory: from statics to dynamicsLÖWEN, H.Journal of physics. Condensed matter (Print). 2003, Vol 15, Num 6, pp V1-V3, issn 0953-8984Article

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

Single-component permeation maximum with respect to temperature : A lattice density functional theory studyMATUSZAK, Daniel; ARANOVICH, Gregory L; DONOHUE, Marc D et al.Industrial & engineering chemistry research. 2006, Vol 45, Num 16, pp 5501-5511, issn 0888-5885, 11 p.Article

Thermodynamics in density-functional theory and force theoremsCHIHARA, Junzo; YAMAGIWA, Mitsuru.Progress of theoretical physics. 2004, Vol 111, Num 3, pp 339-359, issn 0033-068X, 21 p.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

Structural Insights into Proton Conduction in Gallic Acid―Isoniazid CocrystalsKAUR, Ramanpreet; PERUMAL, S. S. R. R; BHATTACHARYYA, Aninda J et al.Crystal growth & design. 2014, Vol 14, Num 2, pp 423-426, issn 1528-7483, 4 p.Article

A polarizable embedding DFT study of one-photon absorption in fluorescent proteinsBEEREPOOT, Maarten T. P; STEINDAL, Arnfinn Hykkerud; KONGSTED, Jacob et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 13, pp 4735-4743, issn 1463-9076, 9 p.Article

The structural and bonding evolution in cysteine―gold cluster complexesYAXUE ZHAO; FENG ZHOU; HUCHEN ZHOU et al.PCCP. Physical chemistry chemical physics (Print). 2013, Vol 15, Num 5, pp 1690-1698, issn 1463-9076, 9 p.Article

Estimating Chloride Polarizability in a Water SolutionMASIA, Marco.The journal of physical chemistry. A. 2013, Vol 117, Num 15, pp 3221-3226, issn 1089-5639, 6 p.Article

Interaction of a Hydrated Electron with Anthracenethiosemicarbazone: A Pulse Radiolysis StudyKATE, Anup N; KUMBHAR, Anupa A; SAPRE, Avinash V et al.The journal of physical chemistry. A. 2013, Vol 117, Num 26, pp 5447-5453, issn 1089-5639, 7 p.Article

A density functional theory study of CH4 dehydrogenation on Co(1 1 1)ZHIJUN ZUO; WEI HUANG; PEIDE HAN et al.Applied surface science. 2010, Vol 256, Num 20, pp 5929-5934, issn 0169-4332, 6 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

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

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