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Academic Journal

How the two-center three-electron hemibond affect the inversion barrier of NH3 in X-NH3 complex (X = F, Cl and Br).

Subjects: *CHEMICAL systems; *ACTIVATION energy; *CHALCOGENS

  • Source: Journal of Chemical Sciences. Sep2024, Vol. 136 Issue 3, p1-10. 10p.

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Academic Journal

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics.

Subjects: QUANTUM theory; QUANTUM perturbations; MOLECULAR dynamics

  • Source: Journal of Chemical Physics; 2/21/2023, Vol. 158 Issue 7, p1-23, 23p

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Academic Journal

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

An innovative method for calculating partial molar volume from a standard molecular trajectory.

Subjects: *MOLECULAR volume; *CHEMICAL systems; *CHEMICAL inhibitors

  • Source: Journal of Molecular Liquids. Feb2024, Vol. 395, pN.PAG-N.PAG. 1p.

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Academic Journal

Multi-site reaction dynamics through multi-fragment density matrix embedding.

Subjects: DENSITY matrices; ELECTRON configuration; WATER clusters

  • Source: Journal of Chemical Physics; 4/7/2023, Vol. 158 Issue 13, p1-10, 10p

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Academic Journal

Exploring Impurity Effects and Catalyst Surface Features in Furfural Electroreduction for Jet Fuel Precursor Production: Experimental and Molecular Dynamics Insights.

Subjects: CHEMICAL systems; JET fuel; MOLECULAR dynamics

  • Source: ChemElectroChem; Aug2024, Vol. 11 Issue 15, p1-9, 9p

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Academic Journal

Q-RepEx: A Python pipeline to increase the sampling of empirical valence bond simulations.

Subjects: *VALENCE bonds; *CHEMICAL systems; *MOLECULAR dynamics

  • Source: Journal of Molecular Graphics & Modelling. Mar2023, Vol. 119, pN.PAG-N.PAG. 1p.

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Academic Journal

Waveform control of molecular dynamics close to a conical intersection.

Subjects: MOLECULAR dynamics; OPTICAL control; CHEMICAL systems

  • Source: Journal of Chemical Physics; 12/14/2020, Vol. 153 Issue 22, p1-13, 13p

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Academic Journal

Effect of external central force on charged grains in plasma.

Subjects: *MOLECULAR dynamics; *CHEMICAL systems; *GRAIN

  • Source: Physics Letters A. Jan2023, Vol. 457, pN.PAG-N.PAG. 1p.

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Academic Journal

Synthesis and in silico study of 2,4-diphenylquinolines as potential KDM4B protein inhibitors.

Subjects: RING formation (Chemistry); MOLECULAR dynamics; CHEMICAL systems

  • Source: New Journal of Chemistry; 9/21/2023, Vol. 47 Issue 35, p16518-16530, 13p

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  • 1-10 of  1,059 results for ""CHEMICAL systems""