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Academic Journal

Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment.

Subjects: CHEMICAL processes; CHEMICAL systems; MOLECULAR orbitals

  • Source: Journal of Chemical Physics; 10/14/2024, Vol. 161 Issue 14, p1-18, 18p

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Academic Journal

Coarse-grained (multiscale) simulations in studies of biophysical and chemical systems.

  • Authors : Kamerlin SC; Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.; Vicatos S

Subjects: Computer Simulation* ; Models, Chemical* ; Models, Molecular*

  • Source: Annual review of physical chemistry [Annu Rev Phys Chem] 2011; Vol. 62, pp. 41-64.Publisher: Annual Reviews Country of Publication: United States NLM ID: 15040080R Publication Model: Print Cited Medium: Internet ISSN: 1545-1593

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Academic Journal

Time-dependent density matrix renormalization group quantum dynamics for realistic chemical systems.

Subjects: QUANTUM theory; DENSITY matrices; QUANTUM groups

  • Source: Journal of Chemical Physics; 12/14/2019, Vol. 151 Issue 22, p1-14, 14p, 1 Chart, 8 Graphs

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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

Halogen Bond via an Electrophilic π-Hole on Halogen in Molecules: Does It Exist?

Subjects: HALOGENS; QUANTUM theory; LEWIS bases

  • Source: International Journal of Molecular Sciences; May2024, Vol. 25 Issue 9, p4587, 26p

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Academic Journal

Accurate density functional made more versatile.

Subjects: QUANTUM theory; CHEMICAL systems; CONDENSED matter

  • Source: Journal of Chemical Physics; 7/14/2021, Vol. 155 Issue 2, p1-9, 9p

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Academic Journal

Improved algorithm for the direct dynamics variational multi-configurational Gaussian method.

Subjects: TIME-dependent Schrodinger equations; QUANTUM theory; PARALLEL algorithms

  • Source: Journal of Chemical Physics; 3/28/2021, Vol. 154 Issue 12, p1-13, 13p

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Academic Journal

Development of Multiscale Models for Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture).

Subjects: LECTURES & lecturing; CHEMICAL systems; BIOMOLECULES

  • Source: Angewandte Chemie International Edition; Sep2014, Vol. 53 Issue 38, p9992-10005, 14p

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Academic Journal

Analytic energy gradients for the orbital-optimized third-order Mo\ller-Plesset perturbation theory.

Subjects: PHYSICS research; SOBOLEV gradients; QUANTUM perturbations

  • Source: Journal of Chemical Physics; Sep2013, Vol. 139 Issue 10, p104116, 11p, 4 Charts, 8 Graphs

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Academic Journal

Surface hopping with Ehrenfest excited potential.

Subjects: SURFACES (Technology); SCALING laws (Statistical physics); QUANTUM theory

  • Source: Journal of Chemical Physics; 10/14/2011, Vol. 135 Issue 14, p144102, 8p

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  • 1-10 of  541 results for ""CHEMICAL systems""