THE JOURNAL OF CHEMICAL PHYSICS
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: An all-Python real-space quantum Monte Carlo module in.
158:114801.
2023-01-01
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Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach.
159:024309-024309-12.
2023-01-01
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Confined ionic liquids films under shear: The importance of the chemical nature of the solid surface.
158:094712.
2023-01-01
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Crystal nucleation in a glass during relaxation well below T g .
158:064501-00000.
2023-01-01
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Disordering two-dimensional magnet-particle configurations using bidispersity.
158:214501.
2023-01-01
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Effects of electrostatic coupling and surface polarization on polyelectrolyte brush structure.
158:144902.
2023-01-01
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Elucidating the conformational change and electronic absorption spectrum of p -dimethylamino-cinnamaldehyde merocyanine across different solvent polarities.
159:074303-074303-14.
2023-01-01
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Functionalized carbon nanocones performance in water harvesting.
158:194702-194710.
2023-01-01
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Hierarchical structured surfaces enhance the contact angle of the hydrophobic (meta-stable) state.
158:154703.
2023-01-01
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Interaction between two overall neutral charged microscopically patterned surfaces.
159:044706.
2023-01-01
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Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo.
158:0000-224305-7.
2023-01-01
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Melting conditions and entropies of superionic water ice: Free-energy calculations based on hybrid solid/liquid reference systems.
158:064502.
2023-01-01
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Observation of the two-photon transition enhanced first hyperpolarizability spectra in cinnamaldehyde derivatives: A femtosecond regime study.
158:214201-214201-11.
2023-01-01
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Prediction of new spin-forbidden transitions in the N molecule-the electric dipole A- Σ → A Σ and magnetic dipole a- Σ - A Σ transitions.
158:084304.
2023-01-01
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Quantum chemical descriptors based on semiempirical methods for large biomolecules.
158:201001-1-201001-18.
2023-01-01
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Solid-amorphous transition is related to the waterlike anomalies in a fluid without liquid-liquid phase transition.
158:134501.
2023-01-01
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Solvation effects on glyphosate protonation and deprotonation states evaluated by mass spectrometry and explicit solvation simulations.
158:054306.
2023-01-01
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Towards a quasiphase transition in the single-file chain of water molecules: Simple lattice model.
158:104304.
2023-01-01
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Ab initio investigation of the role of the d -states on the adsorption and activation properties of CO 2 on 3 d , 4 d , and 5 d transition-metal clusters.
156:124106.
2022-01-01
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Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes.
156:195101.
2022-01-01
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Deriving force fields with a multiscale approach: From ab initio calculations to molecular-based equations of state.
157:114107.
2022-01-01
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Dispersive X-ray Absorption Spectroscopy for Time-Resolved In Situ Monitoring of Mechanochemical Reactions.
157:214202.
2022-01-01
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Erratum: -Biotin-painted proteins have thermodynamic stability switched by kinetic folding routes- [J. Chem. Phys. 156, 195101 (2022)].
157:049901.
2022-01-01
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Fano-Feshbach formalism applied to the calculation of autoionization widths through analytic continuation.
156:244116.
2022-01-01
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Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model.
157:084109.
2022-01-01
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Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl 4 ) molecule.
157:154301.
2022-01-01
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Ligancy effects on nucleation kinetics.
157:174111.
2022-01-01
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Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states.
157:154305-154305-12.
2022-01-01
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Quantifying the solid-fluid interfacial tensions depending on the substrate curvature: Young?s equation holds for wetting around nanoscale cylinder.
156:054701.
2022-01-01
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Quantum-chemistry study of the ground and excited state absorption of distyrylbenzene: Multi vs single reference methods.
156:044102.
2022-01-01
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Scale-free-modeling (harmonic) vibrational frequencies: Assessing accuracy and cost-effectiveness by CBS extrapolation.
157:174110.
2022-01-01
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Structure of diopside, enstatite, and magnesium aluminosilicate glasses: A joint approach using neutron and x-ray diffraction and solid-state NMR.
157:214503.
2022-01-01
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Supported or unsupported three-center two-electron bonds? A criterion based on Interference Energy Analysis.
157:174302.
2022-01-01
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Symmetry-resolved CO desorption and oxidation dynamics on O/Ru(0001) probed at the C K-edge by ultrafast X-ray spectroscopy.
157:164705.
2022-01-01
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Temperature and pressure dependent rate constants of the reactions of OH- with cyclopentene from variational TST and SS-QRRK methods.
157:214303.
2022-01-01
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Temperature, detriment, or advantage for memory emergence: The case of ZnO.
157:014704.
2022-01-01
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The rate of thermodynamic cost against adiabatic and nonadiabatic fluctuations of a single gene circuit in embryos.
156:225101.
2022-01-01
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Tip-enhanced Raman spectroscopy of confined carbon chains.
156:044203-044203-8.
2022-01-01
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Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis.
XXX:XXXX-XXXX.
2022-01-01
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Unveiling the relationship between structural and polarization effects on the first hyperpolarizability of a merocyanine dye.
156:014305.
2022-01-01
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Widom insertion method in simulations with Ewald summation.
156:134110.
2022-01-01
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study of the adsorption properties of CO reduction intermediates: The effect of Ni Ga alloy and the Ni Ga /ZrO interface.
156:214106.
2022-01-01
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Accurate DMBE potential-energy surface for CNO( 2 A -) and rate coefficients in C( 3 P)+NO collisions.
154:034303.
2021-01-01
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Accurate full configuration interaction correlation energy estimates for five- and six-membered rings.
155:134104.
2021-01-01
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Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution.
154:094501.
2021-01-01
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Conformational analysis of tannic acid: Environment effects in electronic and reactivity properties.
154:224102.
2021-01-01
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Conformational preferences of diallylamine: A rotational spectroscopic and theoretical study.
154:164303.
2021-01-01
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Direct determination of Lennard-Jones crystal surface free energy by a computational cleavage method.
155:094101-XXX.
2021-01-01
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Electron-molecule collisions with explicit rovibrational resolution at MRCI level and using even tempered basis sets.
155:194110.
2021-01-01
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Energetics of the Charge Generation in Organic Donor-Acceptor Interfaces.
156:024104.
2021-01-01
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Excited states in variational Monte Carlo using a penalty method.
154:034101.
2021-01-01
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Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers.
154:044306.
2021-01-01
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First principles theoretical spectroscopy of methylene blue: Between limitations of time-dependent density functional theory approximations and its realistic description in the solvent.
154:044106.
2021-01-01
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Hydrogen bonding networks and cooperativity effects in the aqueous solvation of trimethylene oxide and sulfide rings by microwave spectroscopy and computational chemistry.
155:034305.
2021-01-01
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Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables.
155:045101.
2021-01-01
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Ionization potentials for the H CO trimer.
155:084304.
2021-01-01
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Lattice-gas model of a charge regulated planar surface.
154:074706.
2021-01-01
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Modeling oil-water separation with controlled wetting properties.
154:104704.
2021-01-01
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Molecular fluid flow in MoS 2 nanoporous membranes and hydrodynamics interactions.
154:134506.
2021-01-01
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On the time-dependent electrolyte Seebeck effect.
154:164511.
2021-01-01
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Phase behavior of hard cylinders.
154:104902.
2021-01-01
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Preferential solvation and optical properties of eumelanin building blocks in binary mixture of methanol and water.
155:174504.
2021-01-01
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Reactive Monte Carlo Simulations for Charge Regulation of Colloidal Particles.
156:014108.
2021-01-01
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Statistical-law formulas for zero- to two-electron-transfer probabilities in proton-molecule and proton cancer therapy reactions from electron nuclear dynamics theory.
155:124112.
2021-01-01
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Structure of crystalline and amorphous materials in the NASICON system Na 1+ x Al x Ge 2− x (PO 4 ) 3.
155:074501.
2021-01-01
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The Devil?s Triangle of Kohn-Sham density functional theory and excited states.
154:074106.
2021-01-01
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The relativistic effects on the methane activation by gold(I) cations.
154:244113.
2021-01-01
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The structure of CO 2 and CH 4 at the interface of a poly(urethane urea) oligomer model from the microscopic point of view.
155:044704.
2021-01-01
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Understanding carbon dioxide capture on metal-organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe , Al , and Cu.
155:024701.
2021-01-01
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Variational coupled cluster for ground and excited states.
155:104105.
2021-01-01
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Water on hydroxylated silica surfaces: Work of adhesion, interfacial entropy, and droplet wetting.
155:064703.
2021-01-01
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A comparison of experimental and theoretical low energy positron scattering from furan.
153:244303-244303-10.
2020-01-01
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A new interpretation of the absorption and the dual fluorescence of Prodan in solution.
153:244104.
2020-01-01
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A potential for molecular simulation of compounds with linear moieties.
153:084503.
2020-01-01
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Competition between the shake-off and knockout mechanisms in the double and triple photoionization of the halothane molecule (C 2 HBrClF 3 ).
153:074305-x.
2020-01-01
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Consistent description of ion-specificity in bulk and at interfaces by solvent implicit simulations and mean-field theory.
153:034103.
2020-01-01
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Crystal imperfections in ice I.
153:110902.
2020-01-01
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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
152:214115.
2020-01-01
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Density-functional theory prediction of the elastic constants of ice I h .
152:084502.
2020-01-01
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Effect of alkyl-group flexibility on the melting point of imidazolium-based ionic liquids.
153:044504.
2020-01-01
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Electronic excitation of ethanol by low-energy electron impact.
152:244302.
2020-01-01
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Exploring a near-Hartree-Fock-Kohn-Sham approach to study electronic properties of azobenzene in interaction with gold: From clusters to the Au(111) surface.
153:214701.
2020-01-01
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Identifying materials with charge-spin physics using charge-spin susceptibility computed from first principles.
153:074105.
2020-01-01
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Influence of spontaneous curvature on the line tension of phase-coexisting domains in a lipid monolayer: A Landau-Ginzburg model.
152:054707.
2020-01-01
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Ion pair free energy surface as a probe of ionic liquid structure.
152:014103.
2020-01-01
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NWChem: Past, present, and future.
152:184102-184126.
2020-01-01
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Nanofabrication of plasmon-tunable nanoantennas for tip-enhanced Raman spectroscopy.
153:114201-114201-8.
2020-01-01
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Nonequilibrium processes in repulsive binary mixtures.
152:234505.
2020-01-01
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Plane-wave approach to the exact van der Waals interaction between colloid particles.
153:024115.
2020-01-01
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Probing the ionization potentials of the formaldehyde dimer.
152:194305.
2020-01-01
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S iesta : Recent developments and applications.
152:204108.
2020-01-01
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Simulations of electrolyte between charged metal surfaces.
153:044121.
2020-01-01
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Solvent effects on the π* shape resonances of uracil.
152:084301.
2020-01-01
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Structure effects on electrocatalysts. Oxygen reduction on Te-modified Pt(111) surfaces: Site-blocking vs electronic effects.
152:134702.
2020-01-01
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The first microsolvation step for furans: New experiments and benchmarking strategies.
152:164303.
2020-01-01
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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
152:134110.
2020-01-01
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Titratable Martini model for constant pH simulations.
153:024118.
2020-01-01
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Trion induced photoluminescence of a doped MoS monolayer.
153:044132.
2020-01-01
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Water diffusion in carbon nanotubes: Interplay between confinement, surface deformation, and temperature.
153:244504.
2020-01-01
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Water diffusion in rough carbon nanotubes.
152:024708.
2020-01-01
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Wilhelmy equation revisited: A lightweight method to measure liquid-vapor, solid-liquid, and solid-vapor interfacial tensions from a single molecular dynamics simulation.
153:034701.
2020-01-01
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American Institute of Physics
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ISSN-L
openalex identifier
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https://openalex.org/S77047749
International Standard Serial Number (ISSN)
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0021-9606
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1089-7690
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1520-9032