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Mixed multiscale quantum/molecular mechanics (QM/MM) models are widely used to explore the structure, reactivity, and electronic… (More)

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko… (More)

A methodology to account for nonelectrostatic interactions in Quantum Mechanical (QM)/Molecular Mechanics (MM) approaches is… (More)

We analyze the energy landscape of the sixth crystal structure prediction blind test targets with various first principles and… (More)

We investigate the solvation shell structures, the distribution of protonic defects, mechanistic details, kinetics, and dynamics… (More)

Multilayer-shaped compression and slide models were employed to investigate the complex sensitive mechanisms of cocrystal… (More)

Submitted for the MAR12 Meeting of The American Physical Society The Role of Many-Body Dispersion Interactions in Molecular… (More)

We report on selected activities that took place at the 2013 Spring Meeting of the German Physical Society (DPG) in Regensburg… (More)

Molecular beacon is a DNA probe containing a sequence complementary to the target that is flanked by self-complementary termini… (More)