Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
The electrochemical interface in first-principles calculations
K Schwarz, R Sundararaman - Surface science reports, 2020 - Elsevier
First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
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 …
[HTML][HTML] A fast and high-quality charge model for the next generation general AMBER force field
The General AMBER Force Field (GAFF) has been broadly used by researchers all over the
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
world to perform in silico simulations and modelings on diverse scientific topics, especially in …
Development and benchmarking of open force field 2.0. 0: the Sage small molecule force field
We introduce the Open Force Field (OpenFF) 2.0. 0 small molecule force field for drug-like
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …
molecules, code-named Sage, which builds upon our previous iteration, Parsley. OpenFF …
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 …
Automated topology builder version 3.0: Prediction of solvation free enthalpies in water and hexane
The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …
Group contribution and machine learning approaches to predict Abraham solute parameters, solvation free energy, and solvation enthalpy
We present a group contribution method (SoluteGC) and a machine learning model
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …
(SoluteML) to predict the Abraham solute parameters, as well as a machine learning model …
An automated force field topology builder (ATB) and repository: version 1.0
The Automated force field Topology Builder (ATB, http://compbio. biosci. uq. edu. au/atb) is a
Web-accessible server that can provide topologies and parameters for a wide range of …
Web-accessible server that can provide topologies and parameters for a wide range of …
Charge model 5: An extension of Hirshfeld population analysis for the accurate description of molecular interactions in gaseous and condensed phases
We propose a novel approach to deriving partial atomic charges from population analysis.
The new model, called Charge Model 5 (CM5), yields class IV partial atomic charges by …
The new model, called Charge Model 5 (CM5), yields class IV partial atomic charges by …