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Journal Articles

Energy relaxation of N₂O in gaseous, supercritical, and liquid xenon and SF₆

Kai Töpfer, Shyamsunder Erramilli, Lawrence D. Ziegler, Markus Meuwly

J. Chem. Phys. 161, 184503 (2024)

https://doi.org/10.1063/5.0235760

Published: November 2024

View article titled, Energy relaxation of N2O in gaseous, supercritical, and liquid xenon and SF6

Journal Articles

SCN as a local probe of protein structural dynamics

Sena Aydin, Seyedeh Maryam Salehi, Kai Töpfer, Markus Meuwly

J. Chem. Phys. 161, 055101 (2024)

https://doi.org/10.1063/5.0216657

Published: August 2024

View article titled, SCN as a local probe of protein structural dynamics

Journal Articles

PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations

Kaisheng Song, Silvan Käser, Kai Töpfer, Luis Itza Vazquez-Salazar, Markus Meuwly

J. Chem. Phys. 159, 024125 (2023)

https://doi.org/10.1063/5.0155992

Published: July 2023

View article titled, PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations

Journal Articles

Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality

Silvan Käser, Markus Meuwly

J. Chem. Phys. 158, 214301 (2023)

https://doi.org/10.1063/5.0151266

Published: June 2023

View article titled, Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality

Includes: Supplementary data

Journal Articles

Molecular-level understanding of the rovibrational spectra of N₂O in gaseous, supercritical, and liquid SF₆ and Xe

Kai Töpfer, Debasish Koner, Shyamsunder Erramilli, Lawrence D. Ziegler, Markus Meuwly

J. Chem. Phys. 158, 144302 (2023)

https://doi.org/10.1063/5.0143395

Published: April 2023

View article titled, Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and Xe

Includes: Supplementary data

Journal Articles

Interaction at a distance: Xenon migration in Mb

Haydar Taylan Turan, Eric Boittier, Markus Meuwly

J. Chem. Phys. 158, 125103 (2023)

https://doi.org/10.1063/5.0124502

Published: March 2023

View article titled, Interaction at a distance: Xenon migration in Mb

Includes: Supplementary data

Journal Articles

Water dynamics around T_{vs R₄ of hemoglobin from local hydrophobicity analysis}

Seyedeh Maryam Salehi, Marco Pezzella, Adam Willard, Markus Meuwly, Martin Karplus

J. Chem. Phys. 158, 025101 (2023)

https://doi.org/10.1063/5.0129990

Published: January 2023

View article titled, Water dynamics around T vs R4 of hemoglobin from local hydrophobicity analysis

Includes: Supplementary data

Journal Articles

Photodissociation dynamics of N 3 +

Sarbani Patra, Juan Carlos San Vicente Veliz, Debasish Koner, Evan J. Bieske, Markus Meuwly

J. Chem. Phys. 156, 124307 (2022)

https://doi.org/10.1063/5.0085081

Published: March 2022

View article titled, Photodissociation dynamics of N 3 +

Includes: Supplementary data

Journal Articles

Site-selective dynamics of ligand-free and ligand-bound azidolysozyme

Seyedeh Maryam Salehi, Markus Meuwly

J. Chem. Phys. 156, 105105 (2022)

https://doi.org/10.1063/5.0077361

Published: March 2022

View article titled, Site-selective dynamics of ligand-free and ligand-bound azidolysozyme

Includes: Supplementary data

Journal Articles

Machine learning product state distributions from initial reactant states for a reactive atom–diatom collision system

Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner, Narendra Singh, Raymond J. Bemish, Markus Meuwly

J. Chem. Phys. 156, 034301 (2022)

https://doi.org/10.1063/5.0078008

Published: January 2022

View article titled, Machine learning product state distributions from initial reactant states for a reactive atom–diatom collision system

Includes: Supplementary data

Journal Articles

Site-selective dynamics of azidolysozyme

Seyedeh Maryam Salehi, Markus Meuwly

J. Chem. Phys. 154, 165101 (2021)

https://doi.org/10.1063/5.0047330

Published: April 2021

View article titled, Site-selective dynamics of azidolysozyme

Includes: Supplementary data

Journal Articles

Erratum: “Equilibrium rate coefficients from atomistic simulations: The O(³P) + NO(²Π) → O₂( X 3 Σ g − ) + N(⁴S) reaction at temperatures relevant to the hypersonic flight regime” [J. Chem. Phys. 142, 091104 (2015)]

Juan Carlos Castro-Palacio, Raymond J. Bemish, Markus Meuwly

J. Chem. Phys. 154, 089901 (2021)

https://doi.org/10.1063/5.0046099

Published: February 2021

View article titled, Erratum: “Equilibrium rate coefficients from atomistic simulations: The O(3P) + NO(2Π) → O2( X 3 Σ g − ) + N(4S) reaction at temperatures relevant to the hypersonic flight regime” [J. Chem. Phys. 142, 091104 (2015)]

Journal Articles

Erratum: “Computational study of collisions between O(³P) and NO(²Π) at temperatures relevant to the hypersonic flight regime” [J. Chem. Phys. 141, 164319 (2014)]

Juan Carlos Castro-Palacio, Tibor Nagy, Raymond J. Bemish, Markus Meuwly

J. Chem. Phys. 154, 089902 (2021)

https://doi.org/10.1063/5.0046241

Published: February 2021

View article titled, Erratum: “Computational study of collisions between O(3P) and NO(2Π) at temperatures relevant to the hypersonic flight regime” [J. Chem. Phys. 141, 164319 (2014)]

Journal Articles

N 3 + : Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

Debasish Koner, Max Schwilk, Sarbani Patra, Evan J. Bieske, Markus Meuwly

J. Chem. Phys. 153, 044302 (2020)

https://doi.org/10.1063/5.0011957

Published: July 2020

View article titled, N 3 + : Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

Includes: Supplementary data

Journal Articles

Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

Debasish Koner, Seyedeh Maryam Salehi, Padmabati Mondal, Markus Meuwly

J. Chem. Phys. 153, 010901 (2020)

https://doi.org/10.1063/5.0009628

Published: July 2020

View article titled, Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

Journal Articles

Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces

Silvan Käser, Oliver T. Unke, Markus Meuwly

J. Chem. Phys. 152, 214304 (2020)

https://doi.org/10.1063/5.0008223

Published: June 2020

View article titled, Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces

Includes: Supplementary data

Journal Articles

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

Uxía Rivero, Oliver T. Unke, Markus Meuwly, Stefan Willitsch

J. Chem. Phys. 151, 104301 (2019)

https://doi.org/10.1063/1.5114981

Published: September 2019

View article titled, Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

Includes: Supplementary data

Journal Articles

Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

Debasish Koner, Oliver T. Unke, Kyle Boe, Raymond J. Bemish, Markus Meuwly

J. Chem. Phys. 150, 211101 (2019)

https://doi.org/10.1063/1.5097385

Published: June 2019

View article titled, Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

Includes: Supplementary data

Journal Articles

Sampling reactive regions in phase space by following the minimum dynamic path

Oliver T. Unke, Sebastian Brickel, Markus Meuwly

J. Chem. Phys. 150, 074107 (2019)

https://doi.org/10.1063/1.5082885

Published: February 2019

View article titled, Sampling reactive regions in phase space by following the minimum dynamic path

Includes: Supplementary data

Journal Articles

The C(³P) + NO(X²Π) → O(³P) + CN(X²Σ⁺), N(²D)/N(⁴S) + CO(X¹Σ⁺) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Debasish Koner, Raymond J. Bemish, Markus Meuwly

J. Chem. Phys. 149, 094305 (2018)

https://doi.org/10.1063/1.5046906

Published: September 2018

View article titled, The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

Includes: Supplementary data

NARROW

Topics

Energy relaxation of N₂O in gaseous, supercritical, and liquid xenon and SF₆

SCN as a local probe of protein structural dynamics

PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations

Transfer-learned potential energy surfaces: Toward microsecond-scale molecular dynamics simulations in the gas phase at CCSD(T) quality

Molecular-level understanding of the rovibrational spectra of N₂O in gaseous, supercritical, and liquid SF₆ and Xe

Interaction at a distance: Xenon migration in Mb

Water dynamics around T_{vs R₄ of hemoglobin from local hydrophobicity analysis}

Photodissociation dynamics of N 3 +

Site-selective dynamics of ligand-free and ligand-bound azidolysozyme

Machine learning product state distributions from initial reactant states for a reactive atom–diatom collision system

Site-selective dynamics of azidolysozyme

Erratum: “Equilibrium rate coefficients from atomistic simulations: The O(³P) + NO(²Π) → O₂( X 3 Σ g − ) + N(⁴S) reaction at temperatures relevant to the hypersonic flight regime” [J. Chem. Phys. 142, 091104 (2015)]

Erratum: “Computational study of collisions between O(³P) and NO(²Π) at temperatures relevant to the hypersonic flight regime” [J. Chem. Phys. 141, 164319 (2014)]

N 3 + : Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics

Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics

Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces

Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations

Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation

Sampling reactive regions in phase space by following the minimum dynamic path

The C(³P) + NO(X²Π) → O(³P) + CN(X²Σ⁺), N(²D)/N(⁴S) + CO(X¹Σ⁺) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K

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