Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study

Anharmonic correlated Debye model Debye–Waller factors

(2010) Nguyen Van Hung et al.   PHYSICA B-CONDENSED MATTER

Molecular Dynamics and Room Temperature Vibrational Properties of Deprotonated Phosphorylated Serine

(2009) A. Cimas et al.   Journal of Chemical Theory and Computation

Quantum mechanics–molecular dynamics approach to the interpretation of x-ray absorption spectra

(2009) A Kuzmin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Vibrational analysis of glycine radical: a comparative ab initio static and dynamic study

(2009) Philippe Carbonniere et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Eckart axis conditions, Gauss’ principle of least constraint, and the optimal superposition of molecular structures

(2008) Gerald R. Kneller   JOURNAL OF CHEMICAL PHYSICS

A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations

(2008) Giuseppe Brancato et al.   JOURNAL OF CHEMICAL PHYSICS

Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions

(2007) Giuseppe Brancato et al.   CHEMICAL PHYSICS LETTERS