Software update: The ORCA program system—Version 5.0
F Neese - Wiley Interdisciplinary Reviews: Computational …, 2022 - Wiley Online Library
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and …
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 …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
Robust and efficient implicit solvation model for fast semiempirical methods
We present a robust and efficient method to implicitly account for solvation effects in modern
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
semiempirical quantum mechanics and force fields. A computationally efficient yet accurate …
Efficient quantum chemical calculation of structure ensembles and free energies for nonrigid molecules
The application of quantum chemical, automatic multilevel modeling workflows for the
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …
determination of thermodynamic (eg, conformation equilibria, partition coefficients, p K a …
GEOM, energy-annotated molecular conformations for property prediction and molecular generation
Abstract Machine learning (ML) outperforms traditional approaches in many molecular
design tasks. ML models usually predict molecular properties from a 2D chemical graph or a …
design tasks. ML models usually predict molecular properties from a 2D chemical graph or a …
Automated molecular cluster growing for explicit solvation by efficient force field and tight binding methods
An automated and broadly applicable workflow for the description of solvation effects in an
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …
explicit manner is introduced. This method, termed quantum cluster growth (QCG), is based …
Assessing density functional theory for chemically relevant open-shell transition metal reactions
Due to the principle lack of systematic improvement possibilities of density functional theory,
careful assessment of the performance of density functional approximations (DFAs) on well …
careful assessment of the performance of density functional approximations (DFAs) on well …
Polyoxometalate‐soft matter composite materials: design strategies, applications, and future directions
JH Kruse, M Langer, I Romanenko… - Advanced functional …, 2022 - Wiley Online Library
Molecular metal oxides or polyoxometalates (POMs) offer unrivaled properties in areas
ranging from catalysis and energy conversion through to molecular electronics, biomimetics …
ranging from catalysis and energy conversion through to molecular electronics, biomimetics …
The predictive power of exact constraints and appropriate norms in density functional theory
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-
state energy and electronic spin densities of real interacting electrons in a static external …
state energy and electronic spin densities of real interacting electrons in a static external …