The Journal of Chemical Physics
Articles in this Issue
The divide expand consolidate scheme for unrestricted second order Møller–Plesset perturbation theory ground state energies
The linear scaling divide–expand–consolidate (DEC) framework is expanded to include unrestricted Hartree–Fock references. By partitioning the orbital space and employing local molecular orbitals, the...
Highly accurate real-space electron densities with neural networks
Variational ab initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows, in principle, straightforward extraction of any other obs...
<scp>pyVPT2</scp>: Interoperable software for anharmonic vibrational frequency calculations
We present pyVPT2, a program to perform second-order vibrational perturbation theory (VPT2) computations to obtain anharmonic vibrational frequencies. This program is written in Python and can utilize...
Mpemba effect in the relaxation of an active Brownian particle in a trap without metastable states
We explore the role of activity in the occurrence of the Mpemba effect within a system of an active colloid diffusing in a potential landscape devoid of metastable minimum. The Mpemba effect is charac...
Kohn–Sham inversion for open-shell systems
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn–Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry...
The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol–Kern–Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC sc...
The evolution of the Amber additive protein force field: History, current status, and future
Molecular dynamics simulations are pivotal in elucidating the intricate properties of biological molecules. Nonetheless, the reliability of their outcomes hinges on the precision of the molecular forc...
<i>Ab initio</i> study on the dynamics and spectroscopy of collective rovibrational polaritons
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase interact with a...
Inference of Onsager coefficient from microscopic simulations by machine learning
Dynamic density functional theory (DDFT) is a fruitful approach for modeling polymer dynamics, benefiting from its multiscale and hybrid nature. However, the Onsager coefficient, the only free paramet...
Effective repulsive interaction between Janus polymer-grafted nanoparticles adhering to lipid vesicles
The adhesion of nanoparticles to lipid vesicles causes curvature deformations to the membrane to an extent determined by the competition between the adhesive interaction and the membrane’s elasticity....
Absolute line strength measurements of HO2 radical in the OO-stretching fundamental band between 1088 and 1124 cm−1 using time-resolved dual-comb spectroscopy
Absolute line strength measurements of hydroperoxyl (HO2) radical in the OO-stretching (ν3) fundamental band have been performed by means of mid-infrared time-resolved dual-comb spectroscopy. By emplo...
Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding
Single-Molecule Junctions (SMJs) are key platforms for the exploration of electron transport at the molecular scale. In this study, we present a method that employs different exchange-correlation dens...
Uncovering dissipation from coarse observables: A case study of a random walk with unobserved internal states
Inferring underlying microscopic dynamics from low-dimensional experimental signals is a central problem in physics, chemistry, and biology. As a trade-off between molecular complexity and the low-dim...
Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes
The quantum-electrodynamic non-adiabatic emission (QED-NAE) is a type of radiatively assisted vibronic de-excitation due to electromagnetic vacuum fluctuations on non-adiabatic processes. Building on...
Higher-order effects and validity of the point-dipole approximation for conjugated extended molecular emitters near plasmonic nanostructures
Rapid advancements in nanotechnology have allowed for the characterization of single molecules by placing them in the vicinity of nanoplasmonic structures that are known to confine light to sub-molecu...
The low-lying electronic states of 4H-pyran-4-thione; a photoionization and vacuum ultraviolet absorption study, with interpretation by configuration interaction and density functional calculations for the ionic and singlet states
Two synchrotron-based studies on 4H-pyran-4-thione, photoelectron spectroscopy and vacuum ultraviolet (VUV) absorption spectra were performed. A highly resolved structure was observed in the photoelec...
Plasma decomposition of ferrocene
Ferrocene [Fe(C5H5)2 or FeCp2] is a well-known precursor molecule for iron in vapor deposition of iron containing films by, e.g., chemical vapor deposition (CVD) processes. CVD processes often use the...
Flexible framework of computing binding free energy using the energy representation theory of solution
Host–guest binding plays a crucial role in the functionality of various systems, and its efficiency is often quantified using the binding free energy, which represents the free-energy difference betwe...
Self-consistent electron density with shell structure using neural network-based Pauli potential
The orbital-free density functional theory (OF-DFT) based method is a convenient tool to carry out electronic structure calculations scaling almost linearly with the number of electrons. However, the...
WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space
Estimating rare event kinetics from molecular dynamics simulations is a non-trivial task despite the great advances in enhanced sampling methods. Weighted Ensemble (WE) simulation, a special class of...
<i>Ab initio</i> calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy
Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for th...
Comment on “Surface nuclear spin relaxation of 199Hg,” [J. Chem. Phys. 120, 1511 (2004)]
Exploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration
Among the large family of spin-crossover (SCO) solids, recent investigations focused on polynuclear SCO materials, whose specific molecular configurations allow the presence of multi-step transitions...
Motif-driven dynamics and intermediates during unfolding of multi-domain BphC enzyme
Understanding the folding mechanisms of multi-domain proteins is crucial for gaining insights into protein folding dynamics. The BphC enzyme, a key player in the degradation of polychlorinated bipheny...
Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study
Traditionally, because of the limit of full configuration interaction, complete active space (CAS) theory is most often used to model bond dissociation and other dynamical processes where the multi-re...