Add to ORKGmore accurate results, but in practice the number of atom types and hence the reliability of the calculations are limited by the quantity and qual-ity of the experimental data used to parametrize the force field. With recent developments in the power and accuracy of ab initio methods, it will be possible to overcome this limitation and to obtain much more reliable potentials for a wide range of applications in molecular science
This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase....
This book, with a foreword by Jean Dalibard, explains the usage and application of Molecular Quantum...
Recent applications of density functional theory base ab initio molecular dynamics in chemical relev...
Quantum molecular dynamics is the computer simulation of atomic many-body ensembles based on classic...
Substantial recent progress has been made in developing theory to account for quantum effects on che...
Quantum chemistry employs techniques in mathematics, physics and chemistry to understand the behavio...
The interpretation of physico-chemical observables in terms of atomic motions is one of the primary ...
It is now possible to use rigorous quantum scattering theory to perform accurate calculations on the...
The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics c...
Abstract: The interpretation of physico-chemical observables in terms of atomic motions is one of th...
Chemistry is a quantitative science in which rate processes play a major role. Not only they determi...
In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations fr...
Chemistry is a quantitative science in which rate processes play a major role. Not only they determ...
The full nature of theoretical chemistry and physics cannot be captured by static calculations alone...
I will present some of our recent work on theoretical studies of chemical reaction dynamics at a qua...
This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase....
This book, with a foreword by Jean Dalibard, explains the usage and application of Molecular Quantum...
Recent applications of density functional theory base ab initio molecular dynamics in chemical relev...
Quantum molecular dynamics is the computer simulation of atomic many-body ensembles based on classic...
Substantial recent progress has been made in developing theory to account for quantum effects on che...
Quantum chemistry employs techniques in mathematics, physics and chemistry to understand the behavio...
The interpretation of physico-chemical observables in terms of atomic motions is one of the primary ...
It is now possible to use rigorous quantum scattering theory to perform accurate calculations on the...
The full nature of chemistry and physics cannot be captured by static calculations alone. Dynamics c...
Abstract: The interpretation of physico-chemical observables in terms of atomic motions is one of th...
Chemistry is a quantitative science in which rate processes play a major role. Not only they determi...
In this paper, we explore the numerical feasibility of carrying out quantum dynamics calculations fr...
Chemistry is a quantitative science in which rate processes play a major role. Not only they determ...
The full nature of theoretical chemistry and physics cannot be captured by static calculations alone...
I will present some of our recent work on theoretical studies of chemical reaction dynamics at a qua...
This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase....
This book, with a foreword by Jean Dalibard, explains the usage and application of Molecular Quantum...
Recent applications of density functional theory base ab initio molecular dynamics in chemical relev...