Article-Journal

Atomistic simulation of SrF2 polymorphs
Source Document DOI
Concepts in the topology of the electron density in ionic materials: Accumulated experience
Evaluation of the catalytic mechanism of AICAR transformylase by pH-dependent kinetics, mutagenesis, and quantum chemical calculations
Source Document DOI
Microscopic analysis of the compressibility in the spinel phase of Si 3 N 4
Source Document DOI
Molecular dynamics simulations of the mononuclear zinc-beta-lactamase from Bacillus cereus
Source Document DOI
Molecular dynamics study of the IIA binding site in human serum albumin: Influence of the protonation state of Lys195 and Lys199
Source Document DOI
New developments in applying quantum mechanics to proteins
Source Document DOI
Polarity inversion in the electron density of BP crystal
Source Document DOI
Practical embedding for ionic materials: Crystal-adapted pseudopotentials for the MgO crystal
Source Document DOI
Quantum chemical study of ester aminolysis catalyzed by a single adenine: A reference reaction for the ribosomal peptide synthesis
Source Document DOI