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Results 1 to 25 of 2028

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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

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

Length Dependence of Conductance in Aromatic Single-Molecule JunctionsSU YING QUEK; HYOUNG JOON CHOI; LOUIE, Steven G et al.Nano letters (Print). 2009, Vol 9, Num 11, pp 3949-3953, issn 1530-6984, 5 p.Article

Relative stability of nanosized β-C3N4 and graphitic C3N4 from first principles calculationsJUNTING LUO; BIN WEN; MELNIK, Roderick et al.Physica. E, low-dimentional systems and nanostructures. 2012, Vol 45, pp 190-193, issn 1386-9477, 4 p., cArticle

Intriguing Behavior of Halogenated Two-Dimensional TinYANDONG MA; YING DAI; MENG GUO et al.Journal of physical chemistry. C. 2012, Vol 116, Num 23, pp 12977-12981, issn 1932-7447, 5 p.Article

Ligand and Solvation Effects on the Electronic Properties of Au55 Clusters: A Density Functional Theory StudyPERIYASAMY, Ganga; REMACLE, F.Nano letters (Print). 2009, Vol 9, Num 8, pp 3007-3011, issn 1530-6984, 5 p.Article

First-principles calculations of the geometry of a Zn-Sc clusterMIZUNO, S; OGASAWARA, M; SUZUKI, S et al.Philosophical magazine (2003. Print). 2007, Vol 87, Num 18-21, pp 3043-3048, issn 1478-6435, 6 p.Conference Paper

Mechanistic Comparison of the Dealumination in SSZ-13 and the Desilication in SAPO-34FJERMESTAD, Torstein; SVELLE, Stian; SWANG, Ole et al.Journal of physical chemistry. C. 2013, Vol 117, Num 26, pp 13442-13451, issn 1932-7447, 10 p.Article

Structural and Electronic Properties and Stability of MXenes Ti2C and Ti3C2 Functionalized by Methoxy GroupsENYASHIN, Andrey N; IVANOVSKII, Alexander L.Journal of physical chemistry. C. 2013, Vol 117, Num 26, pp 13637-13643, issn 1932-7447, 7 p.Article

First-Principles Study of Electron Mobility in Cationic and Anionic Conjugated PolyelectrolytesZI LI; XU ZHANG; GANG LU et al.Journal of physical chemistry. C. 2012, Vol 116, Num 1, pp 1205-1210, issn 1932-7447, 6 p.Article

Polarizability of C70 Fullerene Derivatives C70X8 and C70X10 : Advanced Carbon NanostructuresSABIROV, D. Sh; GARIPOVA, R. R; BULGAKOV, R. G et al.Fullerenes, nanotubes, and carbon nanostructures (Print). 2012, Vol 20, Num 1-8, pp 386-390, issn 1536-383X, 5 p.Conference Paper

Controlling Energy Gap of Bilayer Graphene by StrainCHOI, Seon-Myeong; JHI, Seung-Hoon; SON, Young-Woo et al.Nano letters (Print). 2010, Vol 10, Num 9, pp 3486-3489, issn 1530-6984, 4 p.Article

Contact Geometry and Conductance of Crossed Nanotube Junctions under PressureBULAT, Felipe A; COUCHMAN, Luise; WEITAO YANG et al.Nano letters (Print). 2009, Vol 9, Num 5, pp 1759-1763, issn 1530-6984, 5 p.Article

Exact energy expression in the strong-interaction limit of the density functional theoryNAGY, A; JANOSFALVI, Zs.Philosophical magazine (2003. Print). 2006, Vol 86, Num 13-14, pp 2101-2114, issn 1478-6435, 14 p.Conference Paper

C-H···BF2O2 Interactions in Crystals: A Case for Boron Hydrogen Bonding?ALEMANY, Pere; D'ALEO, Anthony; GIORGI, Michel et al.Crystal growth & design. 2014, Vol 14, Num 8, pp 3700-3703, issn 1528-7483, 4 p.Article

Oxidation Mechanism of Si(111)-7 × 7 by Water: A Theoretical StudyXINLAN WANG; SAI DUAN; XIN XU et al.Journal of physical chemistry. C. 2013, Vol 117, Num 30, pp 15763-15772, issn 1932-7447, 10 p.Article

Thermodynamical Stability of Complex Transition Metal Hydrides M2FeH6MIWA, Kazutoshi; TAKAGI, Shigeyuki; MATSUO, Motoaki et al.Journal of physical chemistry. C. 2013, Vol 117, Num 16, pp 8014-8019, issn 1932-7447, 6 p.Article

A first-principles study of alkali-metal-decorated graphyne as oxygen-tolerant hydrogen storage mediaLEE, Sang-Hoon; JHI, Seung-Hoon.Carbon (New York, NY). 2015, Vol 81, pp 418-425, issn 0008-6223, 8 p.Article

Dual-Copper Catalytic Site Formed in CuMFI Zeolite Makes Effective Activation of Ethane Possible Even at Room TemperatureITADANI, Atsushi; TORIGOE, Hiroe; YUMURA, Takashi et al.Journal of physical chemistry. C. 2012, Vol 116, Num 19, pp 10680-10691, issn 1932-7447, 12 p.Article

Enormously Enhanced Rectifying Performances by Modification of Carbon Chains for D―σ―A Molecular DevicesGUO, C; ZHANG, Z. H; KWONG, G et al.Journal of physical chemistry. C. 2012, Vol 116, Num 23, pp 12900-12905, issn 1932-7447, 6 p.Article

Electronic Structure and Initial Dehydrogenation Mechanism of M(BH4)2·2NH3 (M = Mg, Ca, and Zn): A First-Principles InvestigationXIAOWEI CHEN; XUEBIN YU.Journal of physical chemistry. C. 2012, Vol 116, Num 22, pp 11900-11906, issn 1932-7447, 7 p.Article

Electronics and Magnetism of Patterned Graphene NanoroadsSINGH, Abhishek K; YAKOBSON, Boris I.Nano letters (Print). 2009, Vol 9, Num 4, pp 1540-1543, issn 1530-6984, 4 p.Article

The staging influence on the electronic structure and transport of superconducting sodium-doped hafnium nitride chlorideALEMANY, Pere; CANADELL, Enric; FUERTES, Amparo et al.Journal of material chemistry. 2007, Vol 17, Num 41, pp 4362-4365, issn 0959-9428, 4 p.Article

Rotational barriers of a nitrophenylene ethynylene trimerBAUSCHLICHER, Charles W; RICCA, Alessandra.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 20, pp 205406.1-205406.6, issn 1098-0121Article

Competition between carboxylic and phenolic groups for the preferred sites at the periphery of graphene - A DFT studyLONE, Baliram; SCHEINER, Steve; KAR, Tapas et al.Carbon (New York, NY). 2014, Vol 80, pp 405-418, issn 0008-6223, 14 p.Article

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