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The influence of stacking faults on hydrogen storage in TiCxHAIMIN DING; XIAOLIANG FAN; KAIYU CHU et al.International journal of hydrogen energy. 2014, Vol 39, Num 17, pp 9262-9266, issn 0360-3199, 5 p.Article

The impact of carbon—hydrogen bond dissociation energies on the prediction of the cytochrome P450 mediated major metabolic site of drug-like compoundsDREW, Kurt L. M; REYNISSON, Johannes.European journal of medicinal chemistry. 2012, Vol 56, pp 48-55, issn 0223-5234, 8 p.Article

Molecular nano-arches on siliconDOBRIN, S.Surface science. 2007, Vol 601, Num 15, pp 3202-3206, issn 0039-6028, 5 p.Article

Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surfaceSINGLA, Preeti; SINGHAL, Sonal; GOEL, Neetu et al.Applied surface science. 2013, Vol 283, pp 881-887, issn 0169-4332, 7 p.Article

Adsorption of formaldehyde (HCOH) molecule on the SiC sheet: A first-principles studyLIZHI WANG.Applied surface science. 2012, Vol 258, Num 17, pp 6688-6691, issn 0169-4332, 4 p.Article

Adsorption of NO and N2O on Fe-BEA and H-BEA zeolitesYULI WANG; ZHIGANG LEI; BIAOHUA CHEN et al.Applied surface science. 2010, Vol 256, Num 12, pp 4042-4047, issn 0169-4332, 6 p.Article

Adsorption of CO on the LaCoO3 (001) surface by density functional theory calculationLIHUI SUN; GUOPING LI; WEN CHEN et al.Applied surface science. 2014, Vol 309, pp 128-132, issn 0169-4332, 5 p.Article

A DFT Study on the Interactions between Sulfolane and Aromatic HydrocarbonsNI, Bang-Qing; SHAN, Yan-Yan; WANG, Hai-Jun et al.Journal of solution chemistry. 2008, Vol 37, Num 10, pp 1343-1354, issn 0095-9782, 12 p.Article

Analysis of Orbital Hybridization in the Magnetoelectric YMnO3 Crystal From First Principles CalculationsLIMA, Adilmo Francisco; LALIC, Milan V.IEEE transactions on magnetics. 2013, Vol 49, Num 8, pp 4687-4690, issn 0018-9464, 4 p., 1Conference Paper

Study on adsorption of O2 on LaFe1―xMgxO3 (01 0) surface by density function theory calculationXING LIU; BIN CHENG; JIFAN HU et al.Applied surface science. 2012, Vol 258, Num 22, pp 8678-8682, issn 0169-4332, 5 p.Article

Impact of Surface on the d0 Ferromagnetism of Lithium-Doped Zinc Oxide NanowiresVU NGOC TUOC; TRAN DOAN HUAN; LE THI HONG LIEN et al.IEEE transactions on magnetics. 2014, Vol 50, Num 6, issn 0018-9464, 2400407.1-2400407.7, 1Conference Paper

Effects of Stone―Wales defect upon adsorption of formaldehyde on graphene sheet with or without Al dopant: A first principle studyXIAN QIN; QINGYUAN MENG; WEI ZHAO et al.Surface science. 2011, Vol 605, Num 9-10, pp 930-933, issn 0039-6028, 4 p.Article

Phase stability and alloy-related trends in Ti-Al-N, Zr-Al-N and Hf-Al-N systems from first principlesHOLEC, David; RACHBAUER, Richard; LI CHEN et al.Surface & coatings technology. 2011, Vol 206, Num 7, pp 1698-1704, issn 0257-8972, 7 p.Conference Paper

DFT molecular dynamics study of pyrene biradical speciesGARCIA-CRUZ, I; MARTINEZ-MAGADAN, J.-M.Petroleum science and technology. 2007, Vol 25, Num 1-2, pp 67-80, issn 1091-6466, 14 p.Article

Thermodynamic properties of polybrominated/chlorinated dibenzo-p-dioxins calculated by density functional theory : New systems and processes in recycling and high performance waste treatmentsLI, Xian-Wei; SHIBATA, Etsuro; NAKAMURA, Takashi et al.Materials transactions - JIM. 2003, Vol 44, Num 12, pp 2441-2451, issn 0916-1821, 11 p.Article

Relation Between Topological Indices and Exchange-Correlation Energy for Graphene Nanosurface: A DFT StudyBAKHSHI, K; MOJALLAL, S. A.Fullerenes, nanotubes, and carbon nanostructures (Print). 2013, Vol 21, Num 6-10, pp 617-623, issn 1536-383X, 7 p.Article

Mechanistic studies of ammonia borane dehydrogenationAL-KUKHUN, Ahmad; TAE HWANG, Hyun; VARMA, Arvind et al.International journal of hydrogen energy. 2013, Vol 38, Num 1, pp 169-179, issn 0360-3199, 11 p.Article

Structure and stacking faults in layered Mg-Zn-Y alloys : A first-principles studyDATTA, Aditi; WAGHMARE, U. V; RAMAMURTY, U et al.Acta materialia. 2008, Vol 56, Num 11, pp 2531-2539, issn 1359-6454, 9 p.Article

Adsorption of nitrogen-containing aromatic molecules on Si(111)-7 x 7HAI GOU HUANG; JING YAN HUANG; ZHONG HAI WANG et al.Surface science. 2007, Vol 601, Num 5, pp 1184-1192, issn 0039-6028, 9 p.Article

First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al | Ω interface in a Al―Cu―Mg―Ag alloyLIPENG SUN; IRVING, Douglas L; ZIKRY, Mohammed A et al.Acta materialia. 2009, Vol 57, Num 12, pp 3522-3528, issn 1359-6454, 7 p.Article

Density functional computational studies on the intermediate stage of the ribose and glycine Mmaillard reaction : Formation of deoxyosones in aqueous solutionJALBOUT, Abraham F; ABUL, Md; SHIPAR, Haider et al.Food chemistry. 2007, Vol 105, Num 4, pp 1342-1348, issn 0308-8146, 7 p.Article

Ceria in an oxygen environment: Surface phase equilibria and its descriptorsBOTU, Venkatesh; RAMPRASAD, Rampi; MHADESHWAR, Ashish B et al.Surface science. 2014, Vol 619, pp 49-58, issn 0039-6028, 10 p.Article

CO Oxidation on the Ag-Doped Au NanoparticlesWENQIANG MA; FUYI CHEN.Catalysis letters. 2013, Vol 143, Num 1, pp 84-92, issn 1011-372X, 9 p.Article

DFT study on the structure of Ni/α-Al2O3 catalystsMINHUA ZHANG; JIANYUE CHEN; YINGZHE YU et al.Applied surface science. 2013, Vol 287, pp 97-107, issn 0169-4332, 11 p.Article

DFT study of 2-butyne-1,4-diol adsorption on Ni(11 1) or Ni(100) clustersSAKAMOTO, Takeshi; TACHIKAWA, Hiroto; AZUMI, Kazuhisa et al.Applied surface science. 2012, Vol 258, Num 18, pp 6785-6792, issn 0169-4332, 8 p.Article

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