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Journal Articles

An extended semiclassical initial value representation approach to IR spectroscopy

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Cecilia Lanzi, Chiara Aieta, Michele Ceotto, Riccardo Conte
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024122 (2025)
https://doi.org/10.1063/5.0280371
Published: July 2025
View articletitled, An extended semiclassical initial value representation approach to IR spectroscopy
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Journal Articles

A practical quasi-classical trajectory method to avoid zero-point energy leakage in dissociative chemisorption of polyatomic molecules on surfaces

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ZhiKai Jiang, Liang Zhang, Laurent Bonnet, Dongzheng Yang, Bin Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014706 (2025)
https://doi.org/10.1063/5.0273069
Published: July 2025
View articletitled, A practical quasi-classical trajectory method to avoid zero-point energy leakage in dissociative chemisorption of polyatomic molecules on surfaces
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Journal Articles

Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations

Editor’s PickOpen Access
Elias Eingang, Christoph Dellago, Marcello Sega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244709 (2025)
https://doi.org/10.1063/5.0268072
Published: June 2025
View articletitled, Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations
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Journal Articles

From all-atom to rigid monomer treatment of molecular clusters

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João V. M. Pimentel, Vladimir A. Mandelshtam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214101 (2025)
https://doi.org/10.1063/5.0273835
Published: June 2025
View articletitled, From all-atom to rigid monomer treatment of molecular clusters
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Journal Articles

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

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Ziying Cao, Joshua S. Kretchmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174104 (2025)
https://doi.org/10.1063/5.0255457
Published: May 2025
View articletitled, Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics
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Journal Articles

Quantum stereodynamical control of charge transfer in low-temperature H+ + NO (v = 0, j = 2) collisions

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Hanghang Chen, Xiaoxi Xu, Maodu Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164306 (2025)
https://doi.org/10.1063/5.0266072
Published: April 2025
View articletitled, Quantum stereodynamical control of charge transfer in low-temperature H+ + NO (v = 0, j = 2) collisions
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Journal Articles

Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment

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Junyan Wang, Xixi Hu, Hua Guo, Daiqian Xie
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074301 (2025)
https://doi.org/10.1063/5.0254985
Published: February 2025
View articletitled, Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment
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Journal Articles

Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes

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Chih-En Shen, Hung-Sheng Tsai, Liang-Yan Hsu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034107 (2025)
https://doi.org/10.1063/5.0238657
Published: January 2025
View articletitled, Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes
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Journal Articles

h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra

Open Access
Dil K. Limbu, Nathan London, Md Omar Faruque, Mohammad R. Momeni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014111 (2025)
https://doi.org/10.1063/5.0248115
Published: January 2025
View articletitled, h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra
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Journal Articles

Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials

Open Access
Philipp Marienhagen, Karsten Meier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 224110 (2024)
https://doi.org/10.1063/5.0243210
Published: December 2024
View articletitled, Calculation of thermodynamic properties of helium using path integral Monte Carlo simulations in the NpT ensemble and ab initio potentials
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Journal Articles

Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water

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Bo Thomsen, Yuki Nagai, Keita Kobayashi, Ikutaro Hamada, Motoyuki Shiga
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204109 (2024)
https://doi.org/10.1063/5.0230464
Published: November 2024
View articletitled, Self-learning path integral hybrid Monte Carlo with mixed ab initio and machine learning potentials for modeling nuclear quantum effects in water
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Journal Articles

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

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Shreyas Malpathak, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094110 (2024)
https://doi.org/10.1063/5.0223187
Published: September 2024
View articletitled, Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics
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Journal Articles

Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates

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Sota Sakaguchi, Yasuhiro Ohshima, Masakazu Yamazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094105 (2024)
https://doi.org/10.1063/5.0222671
Published: September 2024
View articletitled, Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates
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Journal Articles

Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime

Open Access
Ryan Brook, Christopher Symonds, Dmitrii V. Shalashilin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064102 (2024)
https://doi.org/10.1063/5.0221184
Published: August 2024
View articletitled, Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime
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Journal Articles

Two liquid states of distinguishable helium-4: The existence of another non-superfluid frozen by heating

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Momoko Tsujimoto, Kenichi Kinugawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044501 (2024)
https://doi.org/10.1063/5.0213674
Published: July 2024
View articletitled, Two liquid states of distinguishable helium-4: The existence of another non-superfluid frozen by heating
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Journal Articles

Quantum rates in dissipative systems with spatially varying friction

Open Access
Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo, Mariana Rossi, Stuart C. Althorpe, Yair Litman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024110 (2024)
https://doi.org/10.1063/5.0216823
Published: July 2024
View articletitled, Quantum rates in dissipative systems with spatially varying friction
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Journal Articles

Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study

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Pugeng Hou, Yao Ma, Mi Pang, Yongmao Cai, Yuhua Shen, Hui Xie, Fubo Tian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024504 (2024)
https://doi.org/10.1063/5.0219790
Published: July 2024
View articletitled, Anharmonic and quantum effects in Pm 3 ̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study
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Journal Articles

On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K

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Mantu Kumar Sah, Koushik Naskar, Satrajit Adhikari, Bauke Smits, Jörg Meyer, Mark F. Somers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014306 (2024)
https://doi.org/10.1063/5.0217639
Published: July 2024
View articletitled, On the quantum dynamical treatment of surface vibrational modes for reactive scattering of H2 from Cu(111) at 925 K
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Journal Articles

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

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Thomas P. Fay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014101 (2024)
https://doi.org/10.1063/5.0218653
Published: July 2024
View articletitled, Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
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Journal Articles

Quantum motion of oxygen and hydrogen in water: Atomic and total kinetic energy across melting from neutron scattering measurements

Open Access
Giovanni Romanelli, Carla Andreani, Alessio Bocedi, Roberto Senesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234503 (2024)
https://doi.org/10.1063/5.0211165
Published: June 2024
View articletitled, Quantum motion of oxygen and hydrogen in water: Atomic and total kinetic energy across melting from neutron scattering measurements
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