A SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION OF A ZWITTERIONIC GLYCINE IN AN EXPLICIT WATER ENVIRONMENT

INSIGHTS INTO THE SOLVATO-/THERMO-PROMOTED INTRAMOLECULAR ELECTRON TRANSFER IN A TTF-σ-TCNQ DYAD WITH AN EXTREMELY LOW HOMO–LUMO GAP

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STABILITIES AND FRAGMENTATION BEHAVIORS OF Agn CLUSTERS (n = 2–34)

(2012) WEI ZHANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

EFFECTS AND ROLE OF WATER ENVIRONMENT ON A GEMINAL HYDROXYLATED SILICA SURFACE — SELF-CONSISTENT CHARGE DENSITY FUNCTIONAL TIGHT BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION

(2012) Y. L. ZHAO   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

An SCC-DFTB/MD Study of the Adsorption of Zwitterionic Glycine on a Geminal Hydroxylated Silica Surface in an Explicit Water Environment

(2011) Y. L. Zhao et al.   Journal of Physical Chemistry C

Solid Phase Adsorption of Crystal Violet Lactone on Silica Nanoparticles to Probe Mechanochemical Surface Modification

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The adsorption and reactions of the amino acid proline on rutile TiO2(110) surfaces

(2008) G.J. Fleming et al.   SURFACE SCIENCE