Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

Machine Learning for Molecular Simulation

(2020) Frank Noé et al.   Annual Review of Physical Chemistry

Ensemble learning of coarse-grained molecular dynamics force fields with a kernel approach

(2020) Jiang Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring chemical compound space with quantum-based machine learning

(2020) O. Anatole von Lilienfeld et al.   Nature Reviews Chemistry

Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields

(2020) Huziel E. Sauceda et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemical accuracy from density functional approximations via machine learning

(2020) Mihail Bogojeski et al.   Nature Communications

Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

(2019) Yair Litman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Impact of nuclear quantum effects on the structural inhomogeneity of liquid water

(2019) Arian Berger et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces

(2019) Huziel E. Sauceda et al.   JOURNAL OF CHEMICAL PHYSICS

sGDML: Constructing accurate and data efficient molecular force fields using machine learning

(2019) Stefan Chmiela et al.   COMPUTER PHYSICS COMMUNICATIONS

n → π* Interaction Promoted Charge Carrier Transfer between Helical SWNTs and a 4-(1-Pyrenyl)phenyl Group

(2019) Yan-Ling Zhao et al.   Journal of Physical Chemistry C

Nuclear Quantum Effects in Hydrophobic Nanoconfinement

(2019) Buddha Ratna Shrestha et al.   Journal of Physical Chemistry Letters

Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H 2 O and D 2 O

(2019) Timothy Clark et al.   CHEMPHYSCHEM

Ring polymer molecular dynamics and active learning of moment tensor potential for gas-phase barrierless reactions: Application to S + H2

(2019) Ivan S. Novikov et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanics of proteins in explicit water: The role of plasmon-like solute-solvent interactions

(2019) Martin Stöhr et al.   Science Advances

Quantum tunneling of thermal protons through pristine graphene

(2018) Igor Poltavsky et al.   JOURNAL OF CHEMICAL PHYSICS

SchNet – A deep learning architecture for molecules and materials

(2018) K. T. Schütt et al.   JOURNAL OF CHEMICAL PHYSICS

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

(2018) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

Nuclear quantum effect with pure anharmonicity and the anomalous thermal expansion of silicon

(2018) D. S. Kim et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nuclear quantum effects enter the mainstream

(2018) Thomas E. Markland et al.   Nature Reviews Chemistry

Converged Colored Noise Path Integral Molecular Dynamics Study of the Zundel Cation Down to Ultralow Temperatures at Coupled Cluster Accuracy

(2018) Christoph Schran et al.   Journal of Chemical Theory and Computation

Towards exact molecular dynamics simulations with machine-learned force fields

(2018) Stefan Chmiela et al.   Nature Communications

Electronic and steric control of n→π* interactions: stabilization of the α‐helix conformation without a hydrogen bond

(2018) Nicole A. Wenzell et al.   CHEMBIOCHEM

i-PI 2.0: A universal force engine for advanced molecular simulations

(2018) Venkat Kapil et al.   COMPUTER PHYSICS COMMUNICATIONS

Quantum-Mechanical Relation between Atomic Dipole Polarizability and the van der Waals Radius

(2018) Dmitry V. Fedorov et al.   PHYSICAL REVIEW LETTERS

A DNA methylation reader complex that enhances gene transcription

(2018) C. Jake Harris et al.   SCIENCE

Proton Network Flexibility Enables Robustness and Large Electric Fields in the Ketosteroid Isomerase Active Site

(2017) Lu Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study

(2017) Alexander S Sharipov et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Reciprocal carbonyl–carbonyl interactions in small molecules and proteins

(2017) Abdur Rahim et al.   Nature Communications

Bypassing the Kohn-Sham equations with machine learning

(2017) Felix Brockherde et al.   Nature Communications

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Machine learning of accurate energy-conserving molecular force fields

(2017) Stefan Chmiela et al.   Science Advances

Direct Spectroscopic Evidence for an n→π* Interaction

(2016) Santosh K. Singh et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs

(2016) Wei Fang et al.   Journal of Physical Chemistry Letters

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects

(2015) Mariana Rossi et al.   Journal of Physical Chemistry Letters

Learning scheme to predict atomic forces and accelerate materials simulations

(2015) V. Botu et al.   PHYSICAL REVIEW B

Origin of the highly anisotropic thermal expansion of the semiconducting ZnSb and relations with its thermoelectric applications

(2015) P. Hermet et al.   RSC Advances

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range correlation energy calculated from coupled atomic response functions

(2014) Alberto Ambrosetti et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum delocalization of protons in the hydrogen-bond network of an enzyme active site

(2014) Lu Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Structure of the Benzene Dimer-Governed by Dynamics

(2013) Melanie Schnell et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

n→π* Interactions of Amides and Thioamides: Implications for Protein Stability

(2013) Robert W. Newberry et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Good vibrations in enzyme-catalysed reactions

(2012) Sam Hay et al.   Nature Chemistry

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Unveiling the Shape of Aspirin in the Gas Phase

(2011) Carlos Cabezas et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ann→π* Interaction in Aspirin: Implications for Structure and Reactivity

(2011) Amit Choudhary et al.   JOURNAL OF ORGANIC CHEMISTRY

Structural and zero-point vibrational effects on the electric dipole moments and static dipole polarizabilities of sodium clusters

(2011) Andrés Aguado et al.   PHYSICAL REVIEW B

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Scaling forces to asteroid surfaces: The role of cohesion

(2010) D.J. Scheeres et al.   ICARUS

n→ π* Interaction andn)(π Pauli Repulsion Are Antagonistic for Protein Stability

(2010) Charles E. Jakobsche et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Enol Tautomers of Watson−Crick Base Pair Models Are Metastable Because of Nuclear Quantum Effects

(2010) Alejandro Pérez et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

n→π* interactions in proteins

(2010) Gail J Bartlett et al.   Nature Chemical Biology

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS