Results 151 to 160 of about 2,401,785 (234)

Theory of ground- and excited state-properties of solids, surfaces, and interfaces: Beyond density functional formalsim

, 1988
S G Louie
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Density functional theory of phase coexistence in weakly polydisperse fluids [PDF]

, 2000
Hòng Xu, Marc Baus
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Investigating the Antioxidant Efficiency of Tea Flavonoid Derivatives: A Density Functional Theory Study. [PDF]

Int J Mol Sci
Hou Y, Wang Y, Tan X, Wang Y, Li W, Li X.   +5 more
europepmc   +1 more source

Transient resonance Raman spectroscopy and density functional theory investigation of iso-polyhalomethanes containing bromine and/or iodine atoms [PDF]

, 2000
Xuming Zheng, Wei‐Hai Fang, David Lee Phillips   +2 more
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Photoinduced Autopromoted Ni-Catalyzed Three-Component Arylsulfonation Inspired by Density Functional Theory/Time-Dependent Density Functional Theory-Simulated Photoactive Nickel Species. [PDF]

Org Lett
Zhang F, Cheng XF, Liang X, Hu DD, Gao Q, Wang H, Wu P, Li Y.   +7 more
europepmc   +1 more source

Structures of Protonated Arginine Dimer and Bradykinin Investigated by Density Functional Theory: Further Support for Stable Gas-Phase Salt Bridges [PDF]

, 2000
Eric F. Strittmatter, Evan R. Williams
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A Density Functional Theory Study on the Effects of Silver Doping on the Properties and Flotation Behavior of Jamesonite. [PDF]

Molecules
Chen H, Yang X, Li Y, Chen J.
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Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory [PDF]

, 2000
O. V. Gritsenko, S. J. A. van Gisbergen, Andreas Görling, Evert Jan Baerends   +3 more
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Comparison of Phosphonium and Sulfoxonium Ylides in Ru(II)-Catalyzed Dehydrogenative Annulations: A Density Functional Theory Study. [PDF]

Molecules
Zhou W, Zhang L, Liu DY, Ma X, Zhang J, Kang J.   +5 more
europepmc   +1 more source

Density Functional Theory Calculations of the Oxidative Dehydrogenation of Propane on the (010) Surface of V₂O₅^† [PDF]

, 2000
François Gilardoni, Alexis T. Bell, Arup K. Chakraborty, Pascal Boulet   +3 more
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