The Journal of Chemical Physics
Articles in this Issue
Complete exciton Hamiltonian for photosynthetic pigment–protein complexes
The standard exciton theory used for describing spectroscopy of molecular complexes usually assumes an infinite exciton lifetime, coming from complete isolation of Hamiltonian blocks describing a diff...
Correlated vibrational coherence and spectral diffusion analysis of multi-level systems using two-dimensional electronic spectroscopy
Two-dimensional electronic spectroscopy (2DES) is used to theoretically and experimentally study a minimal three level “V” system (3LVS) with one ground state and two excited states coupled to common...
Correlations of density and current fluctuations in single-file motion of hard spheres and in driven lattice gas with nearest-neighbor interaction
We analyze correlations between density fluctuations and between current fluctuations in a one-dimensional driven lattice gas with repulsive nearest-neighbor interaction and in single-file Brownian mo...
Highly precise values for the energy ratios underlying the Lieb–Oxford bound and the convexity conjecture for the adiabatic connection
The response function Kohn–Sham (KS) inversion method is employed to a set of 67 atoms and molecules to access the kinetic and potential energy contributions to the correlation energy, as well as the...
Erratum: “Evolution equations for open systems and collective variables: Which equation would you like to solve by molecular dynamics simulation?” [J. Chem. Phys. 161, 191501 (2024)]
Excited triplet state zero-field splitting in a ligand-to-ligand charge transfer complex
Solid-state variable-temperature, variable-field magneto-photoluminescence experiments have been performed on the emissive excited triplet state (T1) of the ligand-to-ligand charge transfer (LL′CT) co...
Bulk viscosity of simple liquids
Anomalous intrinsic properties of bulk viscosity at normal states of simple liquids were revealed by molecular dynamics simulations, compared with shear viscosity and thermal conductivity. To this end...
An unusual way of augmenting one-electron basis sets: New aug-pecS-<i>n</i> (<i>n</i> = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions
In this paper, the augmentation of the NMR chemical shift-oriented pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms with diffuse functions was proposed. New aug-pecS-n basis sets were shown to si...
Instrumental distortions in quantum optimal control
Quantum optimal control methods, such as gradient ascent pulse engineering (GRAPE), are used for precise manipulation of quantum states. Many of those methods were pioneered in magnetic resonance spec...
Terahertz wave induces the structural and functional changes in voltage-gated calcium channel Cav1.1: A molecular dynamics study
Terahertz waves, owing to the special feature of inducing resonance with numerous biomolecules, thus affecting biological activities, have become a novel and promising biological technology. Recently,...
Photolysis of the peptide bond at 193 and 222 nm
Ultraviolet (UV) light is a well-established tool for fragmenting peptides in vacuum. This study investigates the fragmentation of peptides using 193 and 222 nm light in aqueous solution. Changes in t...
Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment
We present an experimental and computational study of the photoelectron spectrum of the astrochemical molecule isothiocyanic acid, HNCS. The spectrum is recorded up to a binding energy of 23 eV, and t...
Probing exciton diffusion dynamics in photosynthetic supercomplexes via exciton–exciton annihilation
Photosynthesis converts solar energy into chemical energy through coordinated energy transfer between light-harvesting complexes and reaction centers (RCs). Understanding exciton motion, particularly...
Deciphering ultrafast structural dynamics of the red Kaede chromophore in solution and a photoconvertible fluorescent protein
Photoconvertible fluorescent proteins (pcFPs) have enabled exquisite images of cellular structures due to their genetic encodability and red-shifted emission with high brightness, hence receiving incr...
Flexible graphene/PAM/PVA hydrogel composites with highly dispersed cobalt nanoparticles for enhanced microwave absorption
With the increasing demand for flexible microwave-absorbing materials (MAMs), it is necessary to ensure a continuous network of MAM fillers. However, it is still a great challenge to achieve uniform l...
Cold collisions of highly vibrationally excited and aligned D2 with Ne
Resonant scattering of highly vibrationally excited and aligned D2 in cold collisions with Ne has recently been probed experimentally using the Stark-induced adiabatic Raman passage technique [Perreau...
Double aromaticity in the triplet ground state of Be2©Be6H6: A 4π Baird and 6σ Hückel electron system
The lowest-energy structure of Be8H6 adopts a distinctive star-like configuration (Be2©Be6H6), consisting of a Be2 dimer oriented orthogonally to a planar hexagonal Be6H6 ring, with hydrogen atoms bri...
Thermodynamic insights into polyelectrolyte complexation: A theoretical framework
In this study, we propose a theoretical framework to explore the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). Our analysis reaffirms that the thermodynamic drive...
Ostwald ripening of buoyancy-driven microbubbles
Microbubble solutions have a wide range of industrial applications, including heat transfer, agriculture, and water treatment. Therefore, understanding and controlling the variation in bubble sizes is...
Improved heteronuclear decoupling performance under fast MAS by Slightly Desynchronized Phase Alternated Cycles (SDPACs)
A new version of the recently introduced Rotor-Synchronized Phase-Alternated Cycle (ROSPAC) heteronuclear decoupling pulse sequence [Simion et al., J. Chem. Phys. 157, 014202 (2022)] is proposed, wher...
Conformational equilibrium of aminoethanol in the gas phase and in solution driven by intra- and intermolecular interactions and solvent polarity
The study on the conformational equilibrium of small flexible molecules under different environments is essential to understand the folding motives in complex molecules. Aminoethanol (NH2CH2CH2OH) is...
Publisher’s Note: “Revisiting the question of what instantaneous normal modes tell us about liquid dynamics” [J. Chem. Phys. 162, 114503 (2025)]
Quantum stereodynamical control of charge transfer in low-temperature H+ + NO (<i>v</i> = 0, <i>j</i> = 2) collisions
Quantum dynamical calculations are performed to investigate the stereodynamical effects of the collision-induced charge-transfer (CT) between H+ and aligned NO (v = 0, j = 2) molecules at low temperat...
Selective formation and spectroscopic characterization of the H2CCS•+ radical cation via dissociative ionization of thiophene
The chemistry of sulfur-containing molecules is of significant interest to fields ranging from the combustion of petrochemicals to astrochemistry (with multiple S-containing species unambiguously dete...
Dynamic phases of synthetic bath at negative temperatures
Quantum thermal devices are typically designed to perform work beyond classical ability, with their potential to utilize quantum coherence as a resource. Here, we investigate that an energy-carrying m...