The Journal of Chemical Physics
Articles in this Issue
Mechanistic insights into hole spin dynamics in colloidal Ag+-doped CdSe nanosheets: Interplay between two counteracting surface effects
We present a mechanistic study of hole spin dynamics in colloidal cadmium selenide (CdSe) nanosheets, aiming to gain insights into the elusive interplay between two counteracting surface effects, i.e....
Molecular insights into odorant recognition: Rotational and docking studies of 3-methylcyclopentane-1,2-dione and its monohydrate
The binding behavior of 3-methylcyclopentane-1,2-dione, a cyclic α-diketone with a caramel-like aroma, was investigated to elucidate molecular mechanisms of olfactory recognition. Using Fourier-transf...
Coherent control of the efficient ladder-type population transfer by four-color harmonic laser pulses
The ladder-type population transfer of the HF molecule steered by four-color harmonic laser pulses (HLPs) is investigated using the time-dependent quantum wave packet method. It is found that although...
Controlling bulk electrostatics in electrolytes by surface polarization
The benchmark theory of hydration forces that relies on the phenomenological expressions developed by Marčelja and Radić (MR) has recently been revived by experimental, computational, and theoretical...
Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models
We investigate the performance of coupled-trajectory methods for nonadiabatic molecular dynamics in simulating the photodynamics of 4-(dimethylamino)benzonitrile (DMABN) and fulvene, with electronic s...
Numerically stable resonating Hartree–Fock
The simulation of excited states at low computational cost remains an open challenge for electronic structure (ES) methods. While much attention has been given to orthogonal ES methods, relatively lit...
Stereodynamics of cold HD and D2 collisions with He
We present a comprehensive quantum mechanical study of stereodynamic control of HD + He and D2 + He collisions that have been probed experimentally by Perreault et al. [J. Phys. Chem. Lett. 13, 10912...
Hamiltonian replica-exchange method α-REMD for ring spearing elimination in polymers
Accurate prediction of polymer properties using molecular dynamics (MD) simulations requires a properly relaxed starting structure. Polymer models built from scratch by specialized algorithms (self-av...
Noise-induced synchronization in coupled quantum oscillators
We consider the quantum dynamics of a pair of coupled quantum oscillators coupled to a common correlated dissipative environment. The resulting equations of motion for both the operator moments and co...
Dynamic heterogeneity of short semi-crystalline polymer chains during recrystallization
The instant crystallization of semi-crystalline polymers has become possible following the recent advances in Fast Scanning Calorimetry (FSC) and enables us to make a bridge between the time scale ava...
Electrostatic interactions in nucleosome and higher-order structures are regulated by protonation state of histone ionizable residue
The nucleosome serves as the fundamental unit of chromatin organization, with electrostatic interactions acting as the driving forces in the folding of nucleosomes into chromatin. Perturbations around...
Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence
Membrane protein folding in the viscous microenvironment of a lipid bilayer is an inherently slow process that challenges experiments and computational efforts alike. The folding kinetics is moreover...
Evidence and origin of anomalous diffusion of Ag+ ion in amorphous silica: A molecular dynamics study with neural network interatomic potentials
The release of Ag+ ions into the environment through silica layers is a promising strategy for the development of anti-microbial surface coating devices. The aim of the present study is to provide som...
Function domains and the universal matrix functional of multi-state density functional theory
On the basis of recent advancements in the Hamiltonian matrix density functional for multiple electronic eigenstates, this study delves into the mathematical foundation of the multistate density funct...
Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations
The presence of spin and spatial symmetry breaking upon variational optimization of mean-field wavefunctions is known to be an indicator of nondynamical electron correlation. However, a single mean-fi...
Inherent loss of parahydrogen-induced polarization for systems with magnetically equivalent nuclei in magnetic field cycling experiments
In the present work, we elucidate the inherent loss of net magnetization (⟨Iz⟩) in parahydrogen-induced polarization (PHIP) experiments with magnetic field cycling (MFC) for spin systems containing ma...
Revisiting the manganese dimer on the base of first-principles theory
Manganese is one of the most intriguing elements showing multiple magnetic phases. In order to shed some light on the complex behavior, the manganese dimer has been the focus of extensive interest in...
A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems
We present the theory and implementation of a relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac–Coulomb Hamiltonian for the calculation...
Langevin integration for isothermal–isobaric condition with a large time step
We propose an accurate method for evaluating temperature and pressure in Langevin integration, based on the approach by Leimkuhler and Matthews (J. Chem. Phys. 138, 174102). This method improves the q...
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency
Intermolecular charge-transfer (xCT) excited states important for various practical applications are challenging for many standard computational methods. It is highly desirable to have an affordable m...
Quantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component relativistic framework
Vacuum polarization (VP) and electron self-energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximat...
Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons
Donor–acceptor (D–A) molecules are key motifs in electron transfer processes. Recently, significant progress has been made in the development of organic synthetic reactions that utilize D–A molecules...
Accelerating polymer self-consistent field simulation and inverse DSA-lithography with deep neural networks
Self-consistent field theory (SCFT) is a powerful polymer field-theoretic simulation tool that plays a crucial role in the study of block copolymer (BCP) self-assembly. However, the computational cost...
Structural, electronic, and ferroelectric transitions in van der Waals ferroelectric CuInP2Se6 under high temperature and high pressure
In this work, the high-temperature and high-pressure ferroelectric, structural, and electrical transport properties for CuInP2Se6 upon compression and decompression under different hydrostatic environ...
Dye–quencher pair screening for efficient photo-CIDNP: The role of molecular diffusion
Nuclear magnetic resonance (NMR) spectroscopy and magnetic resonance imaging are well-established techniques to acquire diverse molecular information, while their potential applications remain limited...