Cover Image

Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr $\to$ Br + H$_2$O reaction

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Novikov, Ivan S., Makarov, Edgar M., Shapeev, Alexander V., Suleimanov, Yury V.
Format:	Preprint
Published:	2022
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Extending ring polymer molecular dynamics rate theory to reactions with non-separable reactants
by: Li, Chen, et al.
Published: (2025)

Incorporating Coulomb interactions with fixed charges in Moment Tensor Potentials and Equivariant Tensor Network Potentials
by: Korogod, Dmitry, et al.
Published: (2025)

Moment Tensor Potential and Equivariant Tensor Network Potential with explicit dispersion interactions
by: Chalykh, Olga, et al.
Published: (2025)

Towards superior van der Waals density functionals for molecular crystals
by: Fedorov, Dmitry V., et al.
Published: (2025)

Reactions dynamics for X + H2 insertion reactions(X=C(1D), N(2D), O(1D), S(1D)) with Cayley Propagator ring-polymer molecular dynamics
by: Jiang, Wenbin, et al.
Published: (2024)

Effect of HBr on Explosion Limits of Stoichiometric Hydrogen‐oxygen Mixture
by: Chunkan Yu, et al.
Published: (2026)

Long-range machine-learning potentials with environment-dependent charges enable predicting LO-TO splitting and dielectric constants
by: Korogod, Dmitry, et al.
Published: (2026)

Impact of ligand (OH) deformation on LuOH$^+$ rovibrational spectra
by: Kurchavov, Igor, et al.
Published: (2025)

Ab initio calculations of molecular double Auger decay rates
by: Kolorenč, Přemysl
Published: (2024)

Accuracy of reaction coordinate based rate theories for modelling chemical reactions: insights from the thermal isomerization in retinal
by: Ghysbrecht, Simon, et al.
Published: (2023)

Kinetic rates calculation via non-equilibrium dynamics
by: Stegani, Bruno, et al.
Published: (2025)

Active learning and explicit electrostatics enable accurate modeling of electrolytes
by: Chalykh, Olga, et al.
Published: (2025)

Rigorous quantum calculations for atom-molecule chemical reactions in electric fields: from single to multiple partial wave regimes
by: Tscherbul, Timur V., et al.
Published: (2025)

A generalized rate law for inhomogeneous system and turbulence-chemistry decoupling of reaction rate calculation in combustion
by: Li, Xiang-Yuan, et al.
Published: (2025)

Polynomial propagators for classical molecular dynamics
by: Kondov, Ivan
Published: (2023)

Thermal conductivity of aligned polymers with kinks
by: Parshin, Igor V., et al.
Published: (2026)

A constant potential reactor framework for electrochemical reaction simulations
by: Chen, Letian, et al.
Published: (2024)

Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
by: Spirande, Ekaterina, et al.
Published: (2025)

Phase transitions in KNbO3: symmetry analysis and first principles calculations
by: Evarestov, R. A., et al.
Published: (2024)

Neural Network Potential Energy Surface for the low temperature Ring Polymer Molecular Dynamics of the H2CO + OH reaction
by: del Mazo-Sevillano, Pablo, et al.
Published: (2021)

Unbiased molecular dynamics for the direct determination of catalytic reaction times : paving the way beyond transition state theory
by: Pigeon, Thomas, et al.
Published: (2025)

Mesoscopic modelling of bio-compatible PLGA polymers with coarse-grained molecular dynamics simulations
by: Bellussi, Francesco Maria, et al.
Published: (2024)

A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact term
by: Zahn, Sarah L. V., et al.
Published: (2026)

Interatomic Interaction Models for Magnetic Materials: Recent Advances
by: Kostiuchenko, Tatiana S., et al.
Published: (2024)

A theoretical study on the mechanism and kinetics of the reactions between diazine isomers and OH radicals
by: Seyyed Rasoul Hashemi, et al.
Published: (2024)

Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
by: Janssen, Jan, et al.
Published: (2021)

Blackbody radiation and thermal effects on chemical reactions and phase transitions in cavities
by: Pannir-Sivajothi, Sindhana, et al.
Published: (2024)

Exploring the impact of vibrational cavity coupling strength on ultrafast CN + $c$-C$_6$H$_{12}$ reaction dynamics
by: Chen, Liying, et al.
Published: (2023)

OH-Formation Following Vibrationally Induced Reaction Dynamics of H$_2$COO
by: Song, Kaisheng, et al.
Published: (2024)

Static vs dynamic rough energy landscapes: Where is diffusion faster?
by: Makarov, Dmitrii E., et al.
Published: (2025)

Targeted energy transfer dynamics and chemical reactions
by: Almazova, N., et al.
Published: (2024)

Effect of strength of gravitational field on the rate of chemical reactions
by: Baig, Mirza Wasif
Published: (2017)

A unified framework for semiclassical reaction rate theory
by: Lawrence, Joseph E.
Published: (2025)

Urease stabilization in urea–urease–H+ system and its influence on the clock reaction dynamics
by: Dan Yang, et al.
Published: (2024)

Simulating open-system molecular dynamics on analog quantum computers
by: Olaya-Agudelo, V. C., et al.
Published: (2024)

Electric field dependent g factors of YbOH molecule
by: Petrov, Alexander
Published: (2024)

Electronic matrix elements for parity doubling in YbOH molecule
by: Petrov, Alexander
Published: (2023)

Photodissociation spectra of single trapped CaOH+ molecular ions
by: Wu, Zhenlin, et al.
Published: (2024)

Towards polaritonic molecular orbitals for large molecular systems
by: Moutaoukal, Yassir El, et al.
Published: (2024)

Low-rank matrix and tensor approximations for compression of machine-learning interatomic potentials
by: Vorotnikov, Igor, et al.
Published: (2025)