Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
Multiconfiguration self-consistent field and multireference configuration interaction methods and applications
The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
solutions to the electronic Schrödinger equation. The wave function is written as a linear …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …
B97-3c: A revised low-cost variant of the B97-D density functional method
A revised version of the well-established B97-D density functional approximation with
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
general applicability for chemical properties of large systems is proposed. Like B97-D, it is …
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
We present the GMTKN55 benchmark database for general main group thermochemistry,
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 …
Parmbsc1: a refined force field for DNA simulations
We present parmbsc1, a force field for DNA atomistic simulation, which has been
parameterized from high-level quantum mechanical data and tested for nearly 100 systems …
parameterized from high-level quantum mechanical data and tested for nearly 100 systems …
Refinement of the sugar–phosphate backbone torsion beta for AMBER force fields improves the description of Z-and B-DNA
M Zgarbová, J Sponer, M Otyepka… - Journal of chemical …, 2015 - ACS Publications
Z-DNA duplexes are a particularly complicated test case for current force fields. We
performed a set of explicit solvent molecular dynamics (MD) simulations with various …
performed a set of explicit solvent molecular dynamics (MD) simulations with various …
The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules
Maximum diversification of data is a central theme in building generalized and accurate
machine learning (ML) models. In chemistry, ML has been used to develop models for …
machine learning (ML) models. In chemistry, ML has been used to develop models for …
Development of a “first principles” water potential with flexible monomers: Dimer potential energy surface, VRT spectrum, and second virial coefficient
The development of a “first principles” water potential with flexible monomers (MB-pol) for
molecular simulations of water systems from gas to condensed phases is described. MB-pol …
molecular simulations of water systems from gas to condensed phases is described. MB-pol …
Refinement of the Cornell et al. nucleic acids force field based on reference quantum chemical calculations of glycosidic torsion profiles
M Zgarbová, M Otyepka, J Sponer… - Journal of chemical …, 2011 - ACS Publications
We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force
field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 …
field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 …