Skip Nav Destination
Revisiting shooting point Monte Carlo methods for transition path sampling
Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation
Issues
21 July 2025
ISSN 0021-9606
EISSN 1089-7690
ARTICLES
Theoretical Methods and Algorithms
Parameterized attenuated exchange for generalized TDHF@vW applications
In Special Collection:
Festschrift for Abraham Nitzan
J. Chem. Phys. 163, 034102 (2025)
https://doi.org/10.1063/5.0273771
Stochastic model for the kinetic rate constants of bimolecular exchange reactions
J. Chem. Phys. 163, 034104 (2025)
https://doi.org/10.1063/5.0270629
Revisiting shooting point Monte Carlo methods for transition path sampling
J. Chem. Phys. 163, 034105 (2025)
https://doi.org/10.1063/5.0261744
Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies
J. Chem. Phys. 163, 034107 (2025)
https://doi.org/10.1063/5.0262841
Implicit neural representations for chemical reaction paths
J. Chem. Phys. 163, 034109 (2025)
https://doi.org/10.1063/5.0267023
Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation
J. Chem. Phys. 163, 034110 (2025)
https://doi.org/10.1063/5.0272545
Simulation of pulsed dynamic nuclear polarization in the steady state
J. Chem. Phys. 163, 034111 (2025)
https://doi.org/10.1063/5.0283196
Universal diabatic representation of operators using Cnv/Dnh symmetry. I. General derivation
J. Chem. Phys. 163, 034112 (2025)
https://doi.org/10.1063/5.0278678
Construction of strongly orthogonal geminals and group functions with general spinorbitals
J. Chem. Phys. 163, 034113 (2025)
https://doi.org/10.1063/5.0273486
Advanced Experimental Techniques
Development of a high bunch charge and high transverse coherence ultrafast electron source for structural studies of large-periodicity materials
Riyo Nagao; Gael Privault; Yusuke Arashida; Yui Iwasaki; Godai Noyama; Hiroo Suzuki; Yasuhiko Hayashi; Jun-ichi Fujita; Arnaud Arbouet; Masaki Hada
J. Chem. Phys. 163, 034201 (2025)
https://doi.org/10.1063/5.0279426
Atoms, Molecules, and Clusters
Experimental study on collision-induced rotational energy transfer between D2(1, 15) and N2
J. Chem. Phys. 163, 034302 (2025)
https://doi.org/10.1063/5.0273748
Charge regulation effects on colloidal mixture nanoparticles
J. Chem. Phys. 163, 034303 (2025)
https://doi.org/10.1063/5.0277107
Ionization and rotational wave packet dynamics of near-prolate top NO2 in an intense laser field
J. Chem. Phys. 163, 034304 (2025)
https://doi.org/10.1063/5.0282119
Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation
Mohammadhassan Valadan; Fulvio Perrella; Laura Carlini; Gabriele Iuzzolino; Jacopo Chiarinelli; Federico Coppola; Robert Richter; Carlo Schiano; Alessio Petrone; Paola Bolognesi; Lorenzo Avaldi; Carlo Altucci; Nadia Rega
J. Chem. Phys. 163, 034305 (2025)
https://doi.org/10.1063/5.0276616
Quantification of the basis set error for molecules in strong magnetic fields and general orientation
J. Chem. Phys. 163, 034308 (2025)
https://doi.org/10.1063/5.0274736
Liquids, Glasses, and Crystals
Temperature-induced structural evolution in liquid Bi86.8Au13.2 alloy
J. Chem. Phys. 163, 034502 (2025)
https://doi.org/10.1063/5.0280227
Dynamical classification of metallic supercooled liquids: Critical cooling rates and entropic signatures
J. Chem. Phys. 163, 034504 (2025)
https://doi.org/10.1063/5.0271636
Materials, Surfaces, and Interfaces
Critical role of dynamic structure on ion migration in H2V2O5 cathode material for rechargeable batteries
J. Chem. Phys. 163, 034701 (2025)
https://doi.org/10.1063/5.0276413
CdS/CZTSSe heterojunction synaptic memristor: Enabling efficient handwritten digit recognition
J. Chem. Phys. 163, 034702 (2025)
https://doi.org/10.1063/5.0273802
Quantitative consistency between the intensity and phase-resolved sum frequency generation vibrational spectra of the air/neat-water interface
In Special Collection:
Festschrift in honor of Yuen-Ron Shen
J. Chem. Phys. 163, 034703 (2025)
https://doi.org/10.1063/5.0281195
Ab initio molecular dynamics investigation on Zr corrosion in aqueous environments: The effects of temperature, boric acid, and alloying element Nb
Jun Zhang; Junqin Liang; Zhongcun Chen; Linfeng Gao; Yaolin Zhao; Yuqi Wang; Chenxi Yu; Yufei Wu; Haibin Mou; Xumou Chen
J. Chem. Phys. 163, 034705 (2025)
https://doi.org/10.1063/5.0269450
Gravitational effect on the equilibrium contact angles of sessile droplets: Theory and simulations
J. Chem. Phys. 163, 034706 (2025)
https://doi.org/10.1063/5.0275605
r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry
J. Chem. Phys. 163, 034707 (2025)
https://doi.org/10.1063/5.0265659
Characterizing the embedded states of a fluorescent probe within a lipid bilayer using molecular dynamics simulations
Ryo Okabe; Natsuumi Ito; Yuya Matsubara; Nozomi Morishita Watanabe; Hiroshi Umakoshi; Kento Kasahara; Nobuyuki Matubayasi
J. Chem. Phys. 163, 034708 (2025)
https://doi.org/10.1063/5.0279530
Osmolyte-modulated differential capacitance and disjoining pressure for nanoconfined electrolytes: A modified Poisson–Boltzmann theory
In Special Collection:
Carlos Vega Festschrift
J. Chem. Phys. 163, 034709 (2025)
https://doi.org/10.1063/5.0276376
Polymers and Soft Matter
Protonic charge conduction and H2O-induced relaxations in hydrated sodium alginate and in calcium alginate hydrogels and xerogels
María Dolores Ramírez-Alba; Michela Romanini; Maria M. Pérez-Madrigal; Josep Lluís Tamarit; Carlos Alemán; Roberto Macovez
J. Chem. Phys. 163, 034901 (2025)
https://doi.org/10.1063/5.0278775
Role of small additive particles in hexagonal structure formation by colloidal heteroepitaxy
J. Chem. Phys. 163, 034902 (2025)
https://doi.org/10.1063/5.0275339
Sub-picosecond photoinduced hole and electron transfer of water-soluble graphitic carbon nitride in the presence of tryptophan and methyl viologen dichloride
In Special Collection:
David Jonas Festschrift
J. Chem. Phys. 163, 034903 (2025)
https://doi.org/10.1063/5.0257947
Biological Molecules and Networks
Slower reorientation of hydration water surrounding trehalose compared to maltose and sucrose
J. Chem. Phys. 163, 035101 (2025)
https://doi.org/10.1063/5.0257433
LETTERS TO THE EDITOR
Errata
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.