Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes

2024-9-17

From disorder to order: A dynamic approach to mesophase formation in soft sphere model

2024-9-17

Designing a hollow MoSe2/CuS nanospheres type-II heterojunction photocatalyst with superior UV–vis-NIR absorption for photocatalytic degradation of organic pollutants

2024-9-13

Non-equilibrium rate theory for polariton relaxation dynamics

2024-9-13

Kohn–Sham fragment energy decomposition analysis

2024-9-13

Active string fluids and gels formed by dipolar active Brownian particles in 3D

2024-9-13

Limitations of the rate-distribution formalism in describing luminescence quenching in the presence of diffusion

2024-9-13

Correlation functions from tensor network influence functionals: The case of the spin-boson model

2024-9-13

Structural transitions of a semi-flexible polyampholyte

2024-9-11

Structural transitions in liquid semiconductor alloys: A molecular dynamics study with a neural network potential

2024-9-11

Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy

2024-9-11

A microscopic approach to crystallization: Challenging the classical/non-classical dichotomy

2024-9-10

Harnessing complexity: Nonlinear optical phenomena in L-shapes, nanocrescents, and split-ring resonators

2024-9-10

Dynamic density functional theory of polymers with salt in electric fields

2024-9-10

Preserving the symmetry of <i>cis</i>-1,2-difluoroethylene in the gas-phase heterodimer with hydrogen chloride: A microwave rotational study revealing a novel structure

2024-9-10

Liquid water radiolysis induced by secondary electrons generated from MeV-energy carbon ions

2024-9-10

The influence of spin–spin interaction on high partial wave Feshbach resonance in ultracold <b>23</b>Na -<b>87</b>Rb system

2024-9-10

A model for zwitterionic polymers and their capacitance applications

2024-9-10

A second-order kinetic model for global analysis of vibrational polariton dynamics

2024-9-10

Simulating temperature and tautomeric effects for vibrationally resolved XPS of biomolecules: Combining time-dependent and time-independent approaches to fingerprint carbonyl groups

2024-9-9

Molecular dynamics simulation for phase transition of CsPbI3 perovskite with the Buckingham potential

2024-9-9

The significance of fuzzy boundaries of the barrier regions in single-molecule measurements of failed barrier crossing attempts

2024-9-9

Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

2024-9-9

Molecular picture of electric double layers with weakly adsorbed water

2024-9-9

Unraveling abnormal collective effects via the non-monotonic number dependence of electron transfer in confined electromagnetic fields

2024-9-9

N 2 + Meinel band quenching coefficients for vibrational levels 0 and 1

2024-9-9

Colloid thermophoresis in surfactant solutions: Probing colloid–solvent interactions through microscale experiments

2024-9-9

A classical density functional theory for solvation across length scales

2024-9-9

Erratum: “ClSO and ClSO2 photochemistry: Implications for the Venusian atmosphere” [J. Chem. Phys. 161, 044303 (2024)]

2024-9-9

Benchmarking the exponential ansatz for the Holstein model

2024-9-9

Hindered intermolecular stacking of anti-parallel telomeric G-quadruplexes

2024-9-9

Accelerated convergence via adiabatic sampling for adsorption and desorption processes

2024-9-9

Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation

2024-9-9

Linking excess entropy and acentric factor in spherical fluids

2024-9-9

Signatures of exciton–exciton annihilation in 2DES spectra including up to six-wave mixing processes

2024-9-9

Monte Carlo molecular simulations with FEASST version 0.25.1

2024-9-5

Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT

2024-9-5

Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range

2024-9-5

Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling

2024-9-5

Semiclassical dynamics in Wigner phase space I: Adiabatic hybrid Wigner dynamics

2024-9-5

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

2024-9-5

Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method

2024-9-5

Anisotropic coarse-grain Monte Carlo simulations of lysozyme, lactoferrin, and NISTmAb by precomputing atomistic models

2024-9-5

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

2024-9-5

Imaging nanoscale molecular binding in functionalized graphene via tip-enhanced Raman spectroscopy

2024-9-5

Spin conductances and magnetization production in chiral molecular junctions

2024-9-5

Sum-frequency generation spectro-microscopy in the reststrahlen band of wurtzite-type aluminum nitride

2024-9-5

Electric field modulated configuration and orientation of aqueous molecule chains

2024-9-4

Atomic momentum distributions in polyatomic molecules in rotational–vibrational eigenstates

2024-9-4

An energy-modified quantum defect method for the analysis of Rydberg spectra: Application to 2-butyne

2024-9-4