Electronic Structure and Luminescence of 1.1-and 1.4-nm Silicon Nanocrystals: Oxide Shell versus Hydrogen Passivation Posted on September 8, 2015January 7, 2025 by Anonymous
Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition-elimination mechanism by ab initio calculations in gas phase and water Posted on September 8, 2015January 7, 2025 by Anonymous
Dynamics of alkane hydroxylation at the non-heme diiron center in methane monooxygenase Posted on September 8, 2015January 7, 2025 by Anonymous
Computational Modeling for Scanning Tunneling Microscopy of Physisorbed Molecules via Ab Initio Quantum Chemistry Posted on September 8, 2015January 23, 2025 by Anonymous
Femtosecond Infrared Study of the Dynamics of Solvation and Solvent Caging Posted on September 8, 2015January 23, 2025 by Anonymous
Protonation states of the chromophore of denatured green fluorescent proteins predicted by ab initio calculations Posted on September 8, 2015December 13, 2024 by Anonymous
Cis-Configured Aziridines Are New Pseudo-Irreversible Dual-Mode Inhibitors of Candida albicans Secreted Aspartic Protease 2 Posted on September 8, 2015December 13, 2024 by Anonymous
Applying Linear Interaction Energy Method for Rational Design of Noncompetitive Allosteric Inhibitors of the Sarco- and Endoplasmic Reticulum Calcium-ATPase Posted on September 8, 2015December 13, 2024 by Anonymous
Structural and Molecular Interactions of CCR5 Inhibitors with CCR5 Posted on September 8, 2015December 13, 2024 by Anonymous
New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies Posted on September 8, 2015December 13, 2024 by Anonymous
Crystal structures of two bacterial 3-hydroxy-3-methylglutaryl-CoA lyases suggest a common catalytic mechanism among a family of TIM barrel metalloenzymes cleaving carbon-carbon bonds Posted on September 8, 2015December 13, 2024 by Anonymous