Journal of Chemical Physics

Article	Citations
Wettability gradient-driven droplets with an applied external force	713
Path integral molecular dynamics for thermodynamics and Green’s function of ultracold spinor bosons	488
Novel applications of generative adversarial networks (GANs) in the analysis of ultrafast electron diffraction (UED) images	141
A deep learning approach to the measurement of long-lived memory kernels from generalized Langevin dynamics	125
Development of a universal method for vibrational analysis of the terminal alkyne C≡C stretch	124
Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?	113
Perspective from a Hubbard U-density corrected scheme towards a spin crossover-mediated change in gas affinity	105
Effect of ammonium fluoride doping on the ice III to ice IX phase transition	102
Inhomogeneous defect distribution of triangular WS2 monolayer revealed by surface-enhanced and tip-enhanced Raman and photoluminescence spectroscopy	97
Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures	90
Photoionization spectroscopy of the SiH free radical in the vacuum-ultraviolet range	88
Dynamic and relativistic effects on Pt–Pt indirect spin–spin coupling in aqueous solution studied by ab initio molecular dynamics and two- vs four-component density functional NMR calculations	88
Fast-release kinetics of a pH-responsive polymer detected by dynamic contact angles	88
Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional	85
Inverse design of pore wall chemistry and topology through active learning of surface group interactions	72
Patchy colloidal gels under the influence of gravity	66
Extraction of local spin-coupled states by second quantized operators	65
Modeling and measuring plasmonic excitations in hollow spherical gold nanoparticles	64
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra	61
Exact analytical solution of the Flory–Huggins model and extensions to multicomponent systems	60
Event horizon kinetic Monte Carlo	57
Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?	57
Synthesis and characterization of XeAr2 under high pressure	55
Photosynthetic light harvesting and energy conversion	55
Electronic state influence on selective bond breaking of core-excited nitrosyl chloride (ClNO)	51

Time-resolved thermal lens investigation of glassy dynamics in supercooled liquids: Theory and experiments	50
Microscopic observation of two-level systems in a metallic glass model	50
Change in vibrational entropy with change in protein volume estimated with mode Grüneisen parameters	49
Decoherence and vibrational energy relaxation of the electronically excited PtPOP complex in solution	48
Anisotropy in fifth-order exciton–exciton-interaction two-dimensional spectroscopy	48
Molecular simulations of sliding on SDS surfactant films	48
A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties	46
Molecular dynamics investigation of structural, thermal, and dynamic properties of maghemite through thermal cycling	46
Insight into the interaction of host–guest structures for pyrrole-based metal compounds and C70	46
Evidence of supercoolable nanoscale water clusters in an amorphous ionic liquid matrix	46
Exact solution of polaritonic systems with arbitrary light and matter frequency-dependent losses	45
Building up a view and understanding of the multifunctional activity of black phosphorous nanosheet modified with the metal atom	45
Preliminary investigation on the implementation of an artificial synapse using TaOx-based memristor with thermally oxidized active layer	45
Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators	44
Synergy of semiempirical models and machine learning in computational chemistry	44
Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods	43
Rheology based estimates of self- and collective diffusivities in viscous liquids	43
Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics	43
Time-resolved photoelectron spectroscopy of iodide–4-thiouracil cluster: The ππ* state as a doorway for electron attachment	43
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system	42
Atomistic origin of kinetics in hydrated aluminosilicate gels upon precipitation	41
Molecular modeling and simulation of organic electrolyte solutions for lithium ion batteries	41
Statistical adiabatic channel model for termolecular reactions	41
Determining the chemical ordering in nanoalloys by considering atomic coordination types	41
Surface plasmons on silver gratings transform pyrolytic carbon into luminescent graphitized carbon dots	41
Unlocking amplified magneto-photocurrent using multi-field manipulation in nonfullerene organic bulk heterojunction systems	41
Excess volume measurements of binary alloy liquids using electrostatic levitation: Magneto-volume effect on positive excess volume	40
NaCl aggregation in water at elevated temperatures and pressures: Comparison of classical force fields	40
Tangentially driven active polar linear polymers—An analytical study	39
The nucleation of C–S–H via prenucleation clusters	39
MDiGest: A Python package for describing allostery from molecular dynamics simulations	38
Atomic insights into shock-induced alloying reaction of premixed Ni/Al nanolaminates	38
Fano plasmonics goes nonlinear	38
Computational optimal transport for molecular spectra: The fully continuous case	38
Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50	38
Bottom-up coarse-grain modeling of plasticity and nanoscale shear bands in α-RDX	37
The performance of OPC water model in prediction of the phase equilibria of methane hydrate	37
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?	37
Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state	37
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+	37
A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets	36
Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer	36
Multiparticle collision dynamics simulations of hydrodynamic interactions in colloidal suspensions: How well does the discrete particle approach do at short range?	35
Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)-(43×43) surface reconstruction	35
Resonant Auger decay of iodobenzene below the I 4d edge	35
Statistical theory of fluids confined in quenched disordered porous media	35
Matsubara dynamics approximation for generalized multi-time correlation functions	35
A new dynamic Monte Carlo method satisfying n-particle diffusion equation with position-dependent diffusion coefficient, free energy, and intermolecular interactions	34
Self-consistent construction of grand potential functional with hierarchical integral equations and its application to solvation thermodynamics	34
Binary mixtures of ionic liquids: Ideal, non-ideal, or quasi-ideal?	34

Perspectives on determinism in quantum mechanics: Born, Bohm, and the “Quantal Newtonian” laws	33
Deciphering electric field induced spatial pattern formation in the photosensitive chlorine-dioxide iodine malonic acid reaction and the Brusselator reaction-diffusion systems	33
Orientation and dynamics of water molecules in beryl	33
An efficient zero-order evolutionary method for solving the orbital-free density functional theory problem by direct minimization	33
Recombination of vibrationally cold N2+ ions with electrons	33
Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine	32
Perspective: Mechanistic investigations of photocatalytic processes with time-resolved optical spectroscopy	32
First-principles study of benzo[a]pyrene-7,8-dione and DNA adducts	32
Markov-chain sampling for long-range systems without evaluating the energy	32
Measuring the carrier diffusion length in quantum dot films using graphene as photocarrier density probe	32
Up- and down-conversion in molecules and materials	32
On melting of Boltzmann system of quantum hard spheres	31
Homogenization of diffusion in multicomponent liquids	31
Characterization and efficient Monte Carlo sampling of disordered microphases	31
Dynamics of C(3P) + OH(X 2Π) reaction on the new global HCO(X2A′) potential energy surface	31
Predicting allosteric sites using fast conformational sampling as guided by coarse-grained normal modes	31
Sub-THz acoustic excitation of protein motion	31
Enhanced photoconductivity of hybrid 2D-QD MoS2–AgInS2 structures	31
High unimer concentration and asymmetric bilayer observed in small unilamellar vesicles of mixed surfactants TDMAO/LiPFO	31
Substantial impact of surface charges on electrochemical reaction kinetics on S vacancies of MoS2 using grand-canonical iteration method	31
Structure and dynamics of aqueous NaCl solutions at high temperatures and pressures	30
Unraveling the variational breakdown of core valence separation calculations: Diagnostic and cure to the over relaxation error of double core hole states	30
Anharmonic and quantum effects in Pm3̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study	30
The overlooked role of excited anion states in NiO2− photodetachment	30
Sum-over-state expressions including second-order Herzberg–Teller effects for the calculation of absorption and resonance Raman intensities	30
Ultrahigh-speed multiplex coherent anti-Stokes Raman scattering microspectroscopy using scanning elliptical focal spot	30
Isotope effects in supercooled H2O and D2O and a corresponding-states-like rescaling of the temperature and pressure	30
Spherical densities and potentials in exactly solvable model molecules	30
Unraveling the rapid ion migration in perovskite solar cells by circuit-switched transient photoelectric technique	30
Unraveling multi-state molecular dynamics in single-molecule FRET experiments. II. Quantitative analysis of multi-state kinetic networks	29
Ethanol exchange between two graphene surfaces in nanoconfined aqueous solution: Rate and mechanism	29
Unidirectional coherent energy transport via conjugated oligo(p-phenylene) chains	29
Moving boundary truncated grid method for electronic nonadiabatic dynamics	29
Self-assembly and complex formation of amphiphilic star and bottle-brush block copolymers	29
Physics-constrained Bayesian inference of state functions in classical density-functional theory	29
Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory	29
Mechanisms of the antiferro-electric ordering in superprotonic conductors Cs3H(SeO4)2 and Cs3D(SeO4)2	29
Path integral molecular dynamics simulations for Green’s function in a system of identical bosons	28
Pattern selection of directionally oriented chitosan tubes	28
Dynamically disordered hydrogen bonds in the hureaulite-type phosphatic oxyhydroxide Mn5[(PO4)2(PO3(OH))2](HOH)4	28
Temperature induced change of TMAO effects on hydrophobic hydration	28
Molecular Zeeman interactions in NMR spectra of methyl groups	28
Revisiting the link between magnetic properties and chemisorption at graphene nanoribbon zigzag edge	28
Selection of representative structures from large biomolecular ensembles	28
High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region	28
Understanding the difference in the stretched structural relaxations probed by dielectric and enthalpic studies of glass forming substances	28
Nonequilibrium free energy during polymer chain growth	28
Halogen bonding and rotational disorder in chlorine clathrate hydrate cages	28
Resolving the interlayer distance of cationic pyrene clusters embedded in superfluid helium droplets using electron diffraction	27
Erratum: “Molecular dynamics simulation of electric-field-induced self-assembly of diblock copolymers” [J. Chem. Phys. 144, 234901 (2016)]	27
The N3/TiO2 interfacial structure is dependent on the pH conditions during sensitization	27
Electronic energies from coupled fermionic “Zombie” states' imaginary time evolution	27
A comparative study of structural, electronic, and optical properties of thiolated gold clusters with icosahedral vs face-centered cubic cores	27
Temporally stable rotational coherent states for molecular simulations. II. Symmetric rotor case	27
Order of magnitude reduction in Joule heating of single molecular junctions between graphene electrodes	27
Multi-objective optimization for retinal photoisomerization models with respect to experimental observables	27
The onset of solidification: From interface formation to the Stefan regime	27
Beginnings of exciton condensation in coronene analog of graphene double layer	27
State-selective exciton–plasmon interplay in a hybrid WSe2/CuFeS2 nanosystem	27
Electron ratcheting in self-assembled soft matter	27
Erratum: “Accurate semiempirical potential energy curves for the a3Σ+-state of NaCs, KCs, and RbCs” [J. Chem. Phys. 154, 154304 (2021)]	27
Erratum: “Migration of an active colloidal cell in inhomogeneous environments” [J. Chem. Phys. 156, 134903 (2022)]	27
Nanoparticle diffusion in polymer melts in the presence of weak nanoparticle–monomer attractive interactions: A mode-coupling theory study	27
A neural network-assisted open boundary molecular dynamics simulation method	27
Erratum: “Two-color, intracavity pump-probe, cavity ringdown spectroscopy” [J. Chem. Phys. 155, 104201 (2021)]	27
An Au2S network model for exploring the structural origin, evolution, and two-electron (2e−) reduction growth mechanism of Aun(SR)m clusters	27
The effect of 1H offset and flip-angle on heteronuclear decoupling efficiency in ROSPAC pulsed sequence: A Floquet description	26
Selecting resonances in molecular scattering by anti-Zeno effect	26
Hidden singularities in spontaneously polarized molecular solids	26
Temperature-controlled focusing of Brownian particles in a channel	26
Theoretical analysis of structures and electronic spectra of molecular colloidal cadmium sulfide clusters and nanoplatelets	26
Fragmentation of SO2q+ (q = 2–4) induced by 1 keV electron collision	26
Development of efficient computational analysis of difference infrared and Raman spectroscopies	26
Tunable resonance Raman scattering of quantum dots in a nonlinear excitation regime	26
Fano–Feshbach formalism applied to the calculation of autoionization widths through analytic continuation	26
Publisher’s Note: “Breaking covalent bonds in the context of the many-body expansion (MBE). I. The purported “first row anomaly” in XHn (X = C, Si, Ge, Sn; n = 1–4)” [J. Ch	26
Erratum: “Electron attachment dynamics following UV excitation of iodide-2-thiouracil complexes” [J. Chem. Phys. 156, 244302 (2022)]	26
Essential collective dynamics analysis reveals nonlocal interactions of alpha-synuclein38-95 monomers with fibrillar seeds	25
Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom	25
Sedimentation path theory for mass-polydisperse colloidal systems	25

Deciphering the effects of electrolyte concentration on the performance of lithium batteries by correlative surface characterization	25
A two-site triplet exciton hopping model: Application to 3P700	25
Shedding light on the metal-phthalocyanine EXAFS spectra through classical and ab initio molecular dynamics	25
Local thermodynamic consistency for integral equations describing single-component fluids	25
Erratum: “Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes” [J. Chem. Phys. 156, 195101 (2022)]	25
Fock similarity transformation of the electronic Hamiltonian	25
Erratum: “Reinvestigation of the Herzberg-Lagerqvist-Malmberg transitions of C2 in vacuum ultraviolet region and the implications for astronomical observations” [J. Chem. Phys. 157, 164303 (2022)]	25
Structures and bonding characteristics of KCl(H2O)n clusters with n = 1–10 based on density functional theory	24
Eutectic crystallization and melting in sharp concentration gradients	24
Microstructure evolution under thermo-mechanical operating of rocksalt-structure TiN via neural network potential	24
X-ray induced fragmentation of fulminic acid, HCNO	24
A critical analysis of least-squares tensor hypercontraction applied to MP3	24
Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework	24
Molecular dynamics study of six-dimensional hard hypersphere crystals	24
Confined and spontaneously transformed oxidation structures due to the intrinsic heterogeneous surface morphology of C3N monolayer	24
Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atom	24
Multidimensional minimum-work control of a 2D Ising model	24
Multicomponent solutions: Combining rules for multisolute osmotic virial coefficients	24
Dynamically and structurally heterogeneous 1-propanol/water mixtures	24
Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission	24
Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule	24
Exploring structure–property landscape of non-fullerene acceptors for organic solar cells	24
Three-metal ion mechanism of cross-linked and uncross-linked DNA polymerase β: A theoretical study	24
Error of relativistic effective core potentials for closed-shell diatomic molecules of p-block heavy and superheavy elements in DFT and TDDFT calculations	24
Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water	24
Origin of the nonlinear structural and mechanical properties in oppositely curved lipid mixtures	24
Stochastic kinetic theory applied to coarse-grained polymer model	24
Enhanced EMC—Advantages of partially known orientations in x-ray single particle imaging	24
Breakdown of dipole Born approximation and the role of Rydberg’s predissociation for the electron-induced ion-pair dissociation to oxygen in the presence of background gases	24
Dynamic and weak electric double layers in ultrathin nanopores	24
Electronic excitations through the prism of mean-field decomposition techniques	23
Ultrafast relaxation dynamics of Au38(SC6H13)24 monolayer-protected clusters resolved by two-dimensional electronic spectroscopy	23
Ionization potentials for the H2CO trimer	23
Structural evolution and bonding properties of Nb1–2Gen−/0 (n = 3–7) clusters: Anion photoelectron spectroscopy and theoretical calculations	23
Scaled opposite-spin atomic-orbital based algebraic diagrammatic construction scheme for the polarization propagator with asymptotic linear-scaling effort: Theory and implementation	23
Preferential decomposition of the major anion in a dual-salt electrolyte facilitates the formation of organic-inorganic composite solid electrolyte interphase	23
A simple theory for interfacial properties of dilute solutions	23
Solar to hydrocarbon production using metal-free water-soluble bulk heterojunction of conducting polymer nanoparticle and graphene oxide	23
Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions	23
Special issue on time-resolved vibrational spectroscopy	23
Theory of mobility of inhomogeneous-polymer-grafted particles	23
Multistep molecular mechanisms of Aβ16-22 fibril formation revealed by lattice Monte Carlo simulations	23
Dynamic heterogeneity in polydisperse systems: A comparative study of the role of local structural order parameter and particle size	23
Theoretical investigation of distal charge separation in a perylenediimide trimer	23
Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La–Lu	22
Crystallization kinetics of amorphous acetonitrile nanoscale films	22
Re-integration with anchor points algorithm for ab initio molecular dynamics	22
Excitons: Energetics and spatiotemporal dynamics	22
Importance of feature construction in machine learning for phase transitions	22
Solving the Schrödinger equation using program synthesis	22
Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation	22
Kinetic energy released in the vibrational autodetachment of sulfur hexafluoride anion	22
Wetting of surfaces decorated by gas-phase synthesized silver nanoparticles: Effects of Ag adatoms, nanoparticle aging, and surface mobility	22
Using tensor network states for multi-particle Brownian ratchets	22
Internal molecular conformation of organic glasses: A NEXAFS study	22
Concerning the stability of biexcitons in hybrid HJ aggregates of π-conjugated polymers	22
A hybrid approach for coarse-graining helical peptoids: Solvation, secondary structure, and assembly	22
Molecular dynamics study of water channels in natural and synthetic amyloid-β fibrils	22
Growth, phase transition, and island motion of Au on Ge(111)	22
Oscillatory shear-induced bcc–fcc martensitic transformation in a colloidal suspension with long-range repulsive interactions	22
MnO(001) thin films on MgO(001) grown by reactive MBE using supersonic molecular beams	21
Free energy surface of two-step nucleation	21
MnFe2O4/polyaniline/diatomite composite with multiple loss mechanisms towards broadband absorption	21
Probabilistic microkinetic modeling: Species balance equations for a catalyst surface containing multiple short-range order parameters to capture spatial correlations	21
Thermal effects on chemically induced Marangoni convection around A + B → C reaction fronts	21
Electron attachment to representative cations composing ionic liquids	21
Solubility of NaCl under anisotropic stress state	21
Development of anisotropic force fields for homopolymer melts at the mesoscale	21
Cr2O3 layer inhibits agglomeration of phosphine-protected Au9 clusters on TiO2 films	21
First-principles superadiabatic theory for the dynamics of inhomogeneous fluids	21
Improved estimation for energy dissipation in biochemical oscillations	21
Characterization of environmental airborne hydrocarbon contaminants by surface-enhanced Raman scattering	21
How oxygen passivates polycrystalline nickel surfaces	21
External concentration gradients can drive a propagating wave in a coherently layered system of nanosheets	21
Origins of oscillatory dynamics in the model of reactive oxygen species in the rhizosphere	21
Temperature dependent onset of shear thinning in supercooled glass-forming network liquids	21
Local structure and molecular dynamics of highly polar propylene carbonate derivative infiltrated within alumina and silica porous templates	21
Cryo IR spectroscopy and cryo kinetics of dinitrogen activation and cleavage by small tantalum cluster cations	21
Impact of quantum-chemical metrics on the machine learning prediction of electron density	21
Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols	21
Automated fragmentation quantum mechanical calculation of 13C and 1H chemical shifts in molecular crystals	21
An efficient protocol for excited states of large biochromophores	21
High resolution infrared spectroscopy of (HCl)2 and (DCl)2 isolated in solid parahydrogen: Interchange-tunneling in a quantum solid	21
Molecular simulation of flow-enhanced nucleation of polyethylene crystallites in biaxial flows	21
Escape from textured adsorbing surfaces	20
The ever-expanding optics of single-molecules and nanoparticles	20
Ab initio investigation of the CO–N2 quantum scattering: The collisional perturbation of the pure rotational R(0) line in CO	20
Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mi	20
Effects of Na+ and Cl− on hydrated clusters by ab initio study	20
Optimal three-dimensional particle shapes for maximally dense saturated packing	20
Amino acid interactions that facilitate enzyme catalysis	20
Should deep eutectic solvents be treated as a mixture of two components or as a pseudo-component?	20
The trapping of methane on Ir(111): A first-principles quantum study	20
Local hybrid functionals augmented by a strong-correlation model	20
Magnetic functionalization of ZnO nanoparticles surfaces via optically generated methyl radicals	20