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

Active learning of uniformly accurate interatomic potentials for materials simulation

(2019) Linfeng Zhang et al.   PHYSICAL REVIEW MATERIALS

Quantum Roaming in the Complex-Forming Mechanism of the Reactions of OH with Formaldehyde and Methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach

(2019) Pablo del Mazo-Sevillano et al.   Journal of Physical Chemistry Letters

Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials

(2019) Tatiana Kostiuchenko et al.   npj Computational Materials

Zero- and High-Pressure Mechanisms in the Complex Forming Reactions of OH with Methanol and Formaldehyde at Low Temperatures

(2019) Fedor Naumkin et al.   ACS Earth and Space Chemistry

Moment tensor potentials as a promising tool to study diffusion processes

(2019) I.I. Novoselov et al.   COMPUTATIONAL MATERIALS SCIENCE

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

(2019) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW LETTERS

Machine learning of molecular properties: Locality and active learning

(2018) Konstantin Gubaev et al.   JOURNAL OF CHEMICAL PHYSICS

Less is more: Sampling chemical space with active learning

(2018) Justin S. Smith et al.   JOURNAL OF CHEMICAL PHYSICS

A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction

(2018) Yury V. Suleimanov et al.   Journal of Physical Chemistry Letters

A combined theoretical and experimental investigation of the kinetics and dynamics of the O(1D) + D2 reaction at low temperature

(2018) Dianailys Nuñez-Reyes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Low temperature rates for key steps of interstellar gas-phase water formation

(2018) Sunil S. Kumar et al.   Science Advances

The low temperature D+ + H2 → HD + H+ reaction rate coefficient: a ring polymer molecular dynamics and quasi-classical trajectory study

(2018) Somnath Bhowmick et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accelerating high-throughput searches for new alloys with active learning of interatomic potentials

(2018) Konstantin Gubaev et al.   COMPUTATIONAL MATERIALS SCIENCE

An experimental and theoretical investigation of the C(1D) + D2 reaction

(2017) Kevin M. Hickson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Kinetics study of the CN + CH4 hydrogen abstraction reaction based on a new ab initio analytical full-dimensional potential energy surface

(2017) Joaquin Espinosa-Garcia et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ring polymer molecular dynamics fast computation of rate coefficients on accurate potential energy surfaces in local configuration space: Application to the abstraction of hydrogen from methane

(2016) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Thermal Rate Coefficients for the Astrochemical Process C + CH+ → C2+ + H by Ring Polymer Molecular Dynamics

(2016) Sergio Rampino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

(2016) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics

(2016) Junxiang Zuo et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

(2015) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction

(2015) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment

(2015) Donald J. Arseneau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C(1D) + H2 Reaction

(2015) Kevin M. Hickson et al.   Journal of Physical Chemistry Letters

Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))

(2014) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects, and Quantum Mechanical Tunneling

(2014) Eloisa Gonzalez-Lavado et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics

(2014) Yongle Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Kinetics Study of the F(2P) + NH3 Hydrogen Abstraction Reaction

(2014) J. Espinosa-Garcia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H

(2014) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O)

(2014) Yongle Li et al.   Journal of Physical Chemistry Letters

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

(2013) Joshua W. Allen et al.   JOURNAL OF CHEMICAL PHYSICS

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

(2013) Yongle Li et al.   JOURNAL OF CHEMICAL PHYSICS

A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

(2013) Yury V. Suleimanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A ring polymer molecular dynamics study of the Cl + O3 reaction

(2013) R. Pérez de Tudela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A KINETIC DATABASE FOR ASTROCHEMISTRY (KIDA)

(2012) V. Wakelam et al.   ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

(2012) Yu.V. Suleimanov et al.   COMPUTER PHYSICS COMMUNICATIONS

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

(2012) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

(2012) Yongle Li et al.   Journal of Physical Chemistry Letters

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

(2011) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)]

(2010) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

Bimolecular reaction rates from ring polymer molecular dynamics

(2009) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS