The Journal of Chemical Physics
Articles in this Issue
Siam Quantum 2: An open-source C toolbox for quantum modeling and electronic structure development
We present Siam Quantum 2, the next generation of the open-source C program originally published in 2012 for Hartree–Fock electronic structure calculations [T. Khamla and T. Chachiyo, KKU Research Jou...
Dissociation behavior of hydrogen bromide dications investigated using multielectron–ion coincidence spectroscopy
The dissociation behavior of hydrogen bromide dications (HBr2+) produced by the Auger decay of Br 3d core-hole states in HBr was investigated using multielectron–ion coincidence spectroscopy. Coincide...
Improved molecular conductance predictions using wavefunction-in-DFT quantum embedding
A novel electronic structure methodology to describe electron transport in single-molecule junctions (SMJs) within non-equilibrium Green’s function theory is presented. The approach is based on a form...
Microscopic structure of aqueous alkylamine mixtures: A computer simulation study
We examine the microscopic origin of the pronounced x-ray scattering pre-peaks observed in water-rich aqueous alkylamine mixtures. While neat amines display weak pre-peaks compared to alcohols, and aq...
Observation of laser-assisted elastic electron scattering by Ar in circularly polarized femtosecond laser fields
Laser-assisted electron scattering (LAES) by argon atoms driven by circularly polarized femtosecond near-infrared laser fields was studied using 1 keV electrons in the single-collision regime. Energy-...
From delocalized orbitals to Lewis structures: Trade-offs in the imperfect art of chemical bonding analysis
Orbital-based bonding analysis has become an essential component of structure and bonding studies in chemistry. However, the proliferation of bonding analysis tools has led to an overwhelming variety...
Density functional theory study on the reaction mechanism of 1-nitroanthraquinone synthesis by nitration of anthraquinone mixed acid
The nitration of anthraquinone (AQ) to form 1-nitroanthraquinone (1-NAQ) is a key step of significant industrial value in aromatic nitration reactions. However, its microscopic mechanism and the forma...
Quantum chemical analysis of the conformers, fundamental vibrational frequencies, and spectroscopic constants of methanetriol
The recent synthesis of methanetriol [CH(OH)3] under simulated interstellar conditions implies that this molecule may be present in various astronomical environments. This explicitly correlated couple...
Performances of simplified models of cyanocobalamin for first-principles calculations
Cyanocobalamin (CNCbl) is a key member of the family of organometallic molecular catalysts. Consequently, both experimental and theoretical investigations of CNCbl are essential for advancing the fund...
Non-equilibrium charge transport through molecular junctions as stochastic many-electron dynamics
To study time-resolved electric currents through molecular electronic systems, it is common to use real-time time-dependent functional theory, non-equilibrium Green’s function, or the driven Liouville...
Remarkable performance of triatomic single-cluster catalyst of Ti3@graphdiyne in electrocatalytic nitrogen reduction
The electrocatalytic nitrogen reduction reaction offers a sustainable route for unconventional ammonia synthesis, yet its practical implementation is often hindered by catalyst performance. Herein, by...
Harmonic-to-anharmonic thermodynamic integration made simple using REG TI
Standard harmonic-to-anharmonic thermodynamic integration (TI) is known to develop a near singularity in the integrand for solids exhibiting diffusive degrees of freedom, such as rotating functional g...
Atomic-scale insights into the dual-functional catalytic mechanism of Pd clusters on crystalline carbon nitride
The rational design of efficient bifunctional catalysts for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is crucial for advancing sustainable energy conversion technologies....
Probing the gold–hydrogen analogy in [L–Au–SR]− complexes (L = H and Au; R = H and CH3)
Thiolate-protected noble-metal clusters play essential roles in numerous applications, rendering this area one of the most vibrant research frontiers. The gold–hydrogen analogy has been firmly establi...
Performance comparison of slit and nanoporous graphene oxide membranes in water desalination
Graphene oxide (GO) membranes have emerged as promising candidates for water desalination as a result of their structural and transport properties. In this study, we employ fully atomistic classical m...
Study of low-energy electron-induced dissociation of 1-propanol
The fragmentation of 1-propanol resulting from dissociative electron attachment has been explored across an energy range of 3.5–16 eV. Four distinct ion species are identified: H−, O−, OH−, and C3H7O−...
Impact of atomic substitution on core-hole relaxation dynamics: A study of Br2 and IBr
Understanding inner-shell decay processes in heavy-element molecules is essential for unraveling x-ray-induced photodynamics and advancing molecular imaging techniques. In this study, we investigate t...
Revisiting the electron affinity of selenium
The electron affinity (EA) of atomic selenium, previously established as 16 297.276(9) cm−1 based on the laser photodetachment microscopy (LPM) measurements in 2012, exhibited a significant deviation...
Publisher’s Note: “Unveiling the dynamical genesis of quantum entanglement in linear systems: Internal causality breaking in the reduced subsystem evolution” [J. Chem. Phys. 163, 234107 (2025)]
<i>Ab initio</i> study of sum-frequency vibrational spectroscopy of interfacial water bending mode
Understanding the response of interfacial water to electric fields is critical for elucidating its unique vibrational dynamics. Here, we employ a mixed quantum/classical approach coupled with neural n...
Impact of the electron attachment to the alanyl glycine and glycyl alanine conformers
The low-energy electron (LEE) attachment to biological molecules can result in irreversible damage. The attachment of LEEs to DNA, amino acids, peptides, and proteins has a significant impact due to t...
Mesoscale transport of enveloped viruses
Enveloped viruses are characterized by spike proteins that protrude from and decorate the viral membrane. These proteins play a crucial role in host cell interactions and exhibit dynamic behaviors, su...