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Journal Articles

Efficient exploration of reaction pathways using reaction databases and active learning

Domantas Kuryla, Gábor Csányi, Adri C. T. van Duin, Angelos Michaelides

J. Chem. Phys. 162, 114122 (2025)

https://doi.org/10.1063/5.0235715

Published: March 2025

View article titled, Efficient exploration of reaction pathways using reaction databases and active learning

Journal Articles

What have the XH 4 + (X = C, Si, Ge) ions in common? An updated summary

Tanmoy Mondal, Alberto Guerra-Barroso, Jianjun Fang, Jing Li, António J. C. Varandas

J. Chem. Phys. 162, 114309 (2025)

https://doi.org/10.1063/5.0252880

Published: March 2025

View article titled, What have the XH 4 + (X = C, Si, Ge) ions in common? An updated summary

Journal Articles

The puzzling structure and bonding of the methanol radical cation

Santiago Gómez, Jhoan Londoño–Restrepo, Albeiro Restrepo

J. Chem. Phys. 162, 114306 (2025)

https://doi.org/10.1063/5.0250493

Published: March 2025

View article titled, The puzzling structure and bonding of the methanol radical cation

Journal Articles

Pulsed discharge jet laser spectroscopy of the stibino (SbH₂) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum

Fumie X. Sunahori, Dennis J. Clouthier

J. Chem. Phys. 162, 084305 (2025)

https://doi.org/10.1063/5.0256316

Published: February 2025

View article titled, Pulsed discharge jet laser spectroscopy of the stibino (SbH<sub>2</sub>) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum

Journal Articles

Hydrogen bonds vs RMSD: Geometric reaction coordinates for protein folding

Y. Kasprzak, J. Rückert, N. Ludolph, C. G. Hübner, H. Paulsen

J. Chem. Phys. 162, 074107 (2025)

https://doi.org/10.1063/5.0241564

Published: February 2025

View article titled, Hydrogen bonds vs RMSD: Geometric reaction coordinates for protein folding

Journal Articles

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution

Benedikt O. Birgisson, Asmus Ougaard Dohn, Hannes Jónsson, Gianluca Levi

J. Chem. Phys. 162, 044306 (2025)

https://doi.org/10.1063/5.0241573

Published: January 2025

View article titled, Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution

Journal Articles

A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

Zhiyu Liu, Iskander G. Batyrev, Edward F. C. Byrd, Peter W. Chung

J. Chem. Phys. 161, 224703 (2024)

https://doi.org/10.1063/5.0239140

Published: December 2024

View article titled, A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

Journal Articles

Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields

Liang-Ting Wu, Santhanamoorthi Nachimuthu, Jiří Kaleta, Jyh-Chiang Jiang

J. Chem. Phys. 161, 214301 (2024)

https://doi.org/10.1063/5.0236934

Published: December 2024

View article titled, Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields

Journal Articles

Photodesorption of CO ices: Rotational and translational energy distributions

Antoine B. Hacquard, Romain Basalgète, Samuel Del Fré, Jozef Rakovský, Alenjandro Rivero Santamaria, Ferdinand Benoit, Xavier Michaut, Géraldine Féraud, Mathieu Bertin, Maurice Monnerville, Jean-Hugues Fillion

J. Chem. Phys. 161, 184306 (2024)

https://doi.org/10.1063/5.0230819

Published: November 2024

View article titled, Photodesorption of CO ices: Rotational and translational energy distributions

Journal Articles

One- and two-photon excitation dynamics using semiclassical electron force field model

Atsushi Yamada

J. Chem. Phys. 161, 174112 (2024)

https://doi.org/10.1063/5.0230185

Published: November 2024

View article titled, One- and two-photon excitation dynamics using semiclassical electron force field model

Journal Articles

Vibronic coherent quantum beat in four-layer platinum carbonyl cluster

Shufan Xiao, Jianwei Zou, Zhuowei Hou, Jianxin Guan, Zhihao Yu, Junrong Zheng

J. Chem. Phys. 161, 174305 (2024)

https://doi.org/10.1063/5.0231100

Published: November 2024

View article titled, Vibronic coherent quantum beat in four-layer platinum carbonyl cluster

Journal Articles

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Aiko Io, Kimichi Suzuki, Makito Takagi, Masanori Tachikawa

J. Chem. Phys. 161, 174304 (2024)

https://doi.org/10.1063/5.0225208

Published: November 2024

View article titled, Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Includes: Supplementary data

Journal Articles

Mechanical unfolding of RNA molecules using a knowledge-based model

Mario Villada-Balbuena, Mauricio D. Carbajal-Tinoco

J. Chem. Phys. 161, 165104 (2024)

https://doi.org/10.1063/5.0231573

Published: October 2024

View article titled, Mechanical unfolding of RNA molecules using a knowledge-based model

Journal Articles

Insights into the growth of GaN thin films through liquid gallium sputtering: A plasma-film combined analysis

Lakshman Srinivasan, Kristaq Gazeli, Swaminathan Prasanna, Laurent Invernizzi, Pere Roca i Cabarrocas, Guillaume Lombardi, Karim Ouaras

J. Chem. Phys. 161, 154709 (2024)

https://doi.org/10.1063/5.0226028

Published: October 2024

View article titled, Insights into the growth of GaN thin films through liquid gallium sputtering: A plasma-film combined analysis

Journal Articles

First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen

Ilya D. Fedorov, Vladimir V. Stegailov

J. Chem. Phys. 161, 154503 (2024)

https://doi.org/10.1063/5.0233822

Published: October 2024

View article titled, First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen

Journal Articles

The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts

Alexander M. Berezhkovskii, Dmitrii E. Makarov

J. Chem. Phys. 161, 101101 (2024)

https://doi.org/10.1063/5.0227497

Published: September 2024

View article titled, The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts

Journal Articles

Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method

Tobias Böhmer, Martin Kleinschmidt, Christel M. Marian

J. Chem. Phys. 161, 094114 (2024)

https://doi.org/10.1063/5.0220361

Published: September 2024

View article titled, Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method

Journal Articles

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Tian Lu

J. Chem. Phys. 161, 082503 (2024)

https://doi.org/10.1063/5.0216272

Published: August 2024

View article titled, A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Journal Articles

Quantum chemical package Jaguar: A survey of recent developments and unique features

J. Chem. Phys. 161, 052502 (2024)

https://doi.org/10.1063/5.0213317

Published: August 2024

View article titled, Quantum chemical package Jaguar: A survey of recent developments and unique features

Journal Articles

Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron

Arthur France-Lanord, Sarath Menon, Julien Lam

J. Chem. Phys. 161, 044108 (2024)

https://doi.org/10.1063/5.0200850

Published: July 2024

View article titled, Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron

NARROW

Topics

Efficient exploration of reaction pathways using reaction databases and active learning

What have the XH 4 + (X = C, Si, Ge) ions in common? An updated summary

The puzzling structure and bonding of the methanol radical cation

Pulsed discharge jet laser spectroscopy of the stibino (SbH₂) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum

Hydrogen bonds vs RMSD: Geometric reaction coordinates for protein folding

Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution

A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

Enhancing optical absorbance and accelerating rotational speed in molecular motors through oriented external electric fields

Photodesorption of CO ices: Rotational and translational energy distributions

One- and two-photon excitation dynamics using semiclassical electron force field model

Vibronic coherent quantum beat in four-layer platinum carbonyl cluster

Efficient quantum mechanical minimum free energy path calculation by combining path integral hybrid Monte Carlo and climbing image nudged elastic band methods, and its application to the addition reaction of hydrogen isocyanide to formaldehyde

Mechanical unfolding of RNA molecules using a knowledge-based model

Insights into the growth of GaN thin films through liquid gallium sputtering: A plasma-film combined analysis

First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen

The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts

Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Quantum chemical package Jaguar: A survey of recent developments and unique features

Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron

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