Wavefunction methods for noncovalent interactions
Noncovalent interactions remain poorly understood despite their importance to
supramolecular chemistry, biochemistry, and materials science. They are an ideal target for …
supramolecular chemistry, biochemistry, and materials science. They are an ideal target for …
Møller–Plesset perturbation theory: from small molecule methods to methods for thousands of atoms
D Cremer - Wiley Interdisciplinary Reviews: Computational …, 2011 - Wiley Online Library
The development of Møller–Plesset perturbation theory (MPPT) has seen four different
periods in almost 80 years. In the first 40 years (period 1), MPPT was largely ignored …
periods in almost 80 years. In the first 40 years (period 1), MPPT was largely ignored …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
Building force fields: An automatic, systematic, and reproducible approach
The development of accurate molecular mechanics force fields is a significant challenge that
must be addressed for the continued success of molecular simulation. We developed the …
must be addressed for the continued success of molecular simulation. We developed the …
Systematic improvement of a classical molecular model of water
We report the iAMOEBA (“inexpensive AMOEBA”) classical polarizable water model. The
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
iAMOEBA model uses a direct approximation to describe electronic polarizability, in which …
Ligand–substrate dispersion facilitates the copper-catalyzed hydroamination of unactivated olefins
The current understanding of ligand effects in transition metal catalysis is mostly based on
the analysis of catalyst–substrate through-bond and through-space interactions, with the …
the analysis of catalyst–substrate through-bond and through-space interactions, with the …
Revised parameters for the AMOEBA polarizable atomic multipole water model
A set of improved parameters for the AMOEBA polarizable atomic multipole water model is
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …
developed. An automated procedure, ForceBalance, is used to adjust model parameters to …
NWChem: Recent and Ongoing Developments
This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
Long-range corrected double-hybrid density functionals
We extend the range of applicability of our previous long-range corrected (LC) hybrid
functional, ω B 97 X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] …
functional, ω B 97 X [J.-D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008)] …
An assessment of theoretical methods for nonbonded interactions: Comparison to complete basis set limit coupled-cluster potential energy curves for the benzene …
CD Sherrill, T Takatani… - The Journal of Physical …, 2009 - ACS Publications
Large, correlation-consistent basis sets have been used to very closely approximate the
coupled-cluster singles, doubles, and perturbative triples [CCSD (T)] complete basis set …
coupled-cluster singles, doubles, and perturbative triples [CCSD (T)] complete basis set …