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Academic Journal

Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations.

Subjects: MOLECULAR interactions; MOLECULAR dynamics; RIESZ spaces

  • Source: Journal of Chemical Physics; 6/28/2024, Vol. 160 Issue 24, p1-17, 17p

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Seamless integration of GEM, a density based-force field, for QM/MM simulations via LICHEM, Psi4, and Tinker-HP.

Subjects: COMPUTATIONAL chemistry; QUANTUM mechanics; CONDENSED matter

  • Source: Journal of Chemical Physics; 5/7/2024, Vol. 160 Issue 17, p1-12, 12p

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Academic Journal

Effect of substrate mismatch, orientation, and flexibility on heterogeneous ice nucleation.

Subjects: HETEROGENOUS nucleation; NUCLEATING agents; MOLECULAR interactions

  • Source: Journal of Chemical Physics; 4/7/2024, Vol. 160 Issue 13, p1-14, 14p

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Academic Journal

Molecular interactions of acids and salts with polyampholytes.

Subjects: POLYAMPHOLYTES; MOLECULAR interactions; SALTS

  • Source: Journal of Chemical Physics; 2/7/2024, Vol. 160 Issue 5, p1-9, 9p

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Academic Journal

A cutoff-based method with charge-distribution-data driven pair potentials for efficiently estimating electrostatic interactions in molecular systems.

Subjects: MOLECULAR interactions; MOLECULAR dynamics; ELECTROSTATIC interaction

  • Source: Journal of Chemical Physics; 12/21/2023, Vol. 159 Issue 23, p1-12, 12p

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Academic Journal

Water effect on the characterization of 1-butyl3-methylimidazolium hydrogen sulfate and lignin dissolution.

Subjects: *Sulfuric acid; Lignin structure; Lignins

  • Source: Energy Sources Part A: Recovery, Utilization & Environmental Effects. 2024, Vol. 46 Issue 1, p1347-1358. 12p.

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Consistent density functional theory-based description of ion hydration through density-corrected many-body representations.

Subjects: SOLVATION; MOLECULAR dynamics; CHEMICAL systems

  • Source: Journal of Chemical Physics; 11/14/2023, Vol. 159 Issue 18, p1-9, 9p

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Academic Journal

Fragment-based models for dissociation of strong acids in water: Electrostatic embedding minimizes the dependence on the fragmentation schemes.

Subjects: EMBEDDING theorems; POTENTIAL energy surfaces; MOLECULAR clusters

  • Source: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-16, 16p

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Academic Journal

Polarity and orbital driven reduction in contact resistance in organic devices with functionalized electrodes.

Subjects: ORBITAL interaction; ELECTRODES; MOLECULAR structure

  • Source: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-6, 6p

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Academic Journal

Interaction of methanol with molecular hydrogen: Ab initio potential energy surface and scattering calculations.

Subjects: POTENTIAL energy surfaces; SURFACE scattering; QUANTUM scattering

  • Source: Journal of Chemical Physics; 9/21/2023, Vol. 159 Issue 11, p1-10, 10p

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  • 1-10 of  15,059 results for ""MOLECULAR interactions""