Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases

Accurate molecular polarizabilities with coupled cluster theory and machine learning

(2019) David M. Wilkins et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

(2018) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

Automatic selection of atomic fingerprints and reference configurations for machine-learning potentials

(2018) Giulio Imbalzano et al.   JOURNAL OF CHEMICAL PHYSICS

On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

(2018) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

(2016) Kerwin Hui et al.   JOURNAL OF CHEMICAL PHYSICS

Dissecting the Molecular Structure of the Air/Water Interface from Quantum Simulations of the Sum-Frequency Generation Spectrum

(2016) Gregory R. Medders et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Raman spectra from ab initio molecular dynamics and its application to liquid S-methyloxirane

(2014) Sandra Luber et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Machine learning of molecular electronic properties in chemical compound space

(2013) Grégoire Montavon et al.   NEW JOURNAL OF PHYSICS

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Calculation of properties with the coupled-cluster method

(2010) Hendrik J. Monkhorst   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

(2009) Lorenz C. Blum et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Coupled-cluster dynamic polarizabilities including triple excitations

(2008) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS