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The Journal of Chemical Physics

0021-9606 · AIP Publishing

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Thawed Gaussian Ehrenfest dynamics

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Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry

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Are multiple proton transfers in (HCO3)2(2−) dimers in kalicinite, KHCO3, coupled to vibrations of heavy atoms? A periodic DFT and LMP2 description

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A harmonically coupled-anharmonic-oscillator approach for polyatomic chemistry modeling in DSMC

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Hydrodynamics substantially affects induced structure formation in magnetic fluids

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Molecular dynamics simulation and QM/MM study of IscB-ωRNA complex

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Probing protein structures in solution via concentration- and temperature-dependent small- and wide-angle x-ray scattering

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Polymer-residue accessibility shapes sequence dependence of critical temperatures for phase separation

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Machine learning molecular dynamics for reaction rates of CO oxidation on Pt(111): Impact of site preference and oxygen coverage

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Reordering-mediated nucleation dynamics in early stage phase separation

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A trick of the tail: How electrostatics helps a DNA repair enzyme to localize on nucleosomes

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Dynamics of charge fluctuations in nanocapacitors: Effects of salt concentration and electrode metallicity from Brownian dynamics

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Electronic origin of ion-specific structural responses: The role of charge density and self-interaction error

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Time-dependent quantum dynamics of NO(X) + Ar: Rotational excitation pathways and comparison with mixed quantum/classical theory

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Intramolecular relaxation of block copolymeric rings in dilute solutions

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A QM/MM calculation to identify a low frequency mode that causes anharmonic vibrational coupling in green fluorescent protein

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Computational x-ray absorption spectroscopy of gold nanoclusters

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Local order average-atom interatomic potentials

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Accurate electron affinities from anion HOMO energies within the self-consistent random phase approximation

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Stable and transferable exchange–correlation potentials via machine-learned density-independent mapping

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QENS measurement of hydrogen intercalation from the gas phase into bulk gallium alloys

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Chiral conformational fluctuations soften the twist elasticity of nematics

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Accurate starting points for one-shot G0W0 and Bethe–Salpeter equation calculations via effective tuning of range-separated hybrid functionals

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Interlayer stress governed hexagonal graphite-to-hexagonal diamond transformation under uniaxial compression

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Photogeneration of the singlet sigma state of oxygen O2( b 1Σ g +) via double spin–flip transition in van der Waals complex of butadiene with oxygen C4H6 − O2

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Momentum-resolved non-resonant inelastic x-ray scattering study of C60

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Spectroscopic signatures and photoabsorption of HSSCl and H(S)ClS

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Thermal conductivity of water from ambient to cryogenic conditions: Thermal history effects in amorphous solid water

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MPID polarizable force field: GPU implementation and biomolecular simulations

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Measurements of temperatures and species in CO2 post-shock thermochemical non-equilibrium

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