Suggested Topics within your search.
Suggested Topics within your search.
- Potential energy surfaces
- 37 inorganic, organic, physical, and analytical chemistry 31
- Inorganic, organic, physical, and analytical chemistry 29
- Et al 18
- 71 classical and quantum mechanics, general physics 13
- Classical and quantum mechanics, general physics 13
- Molecular dynamics 7
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- 36 materials science 2
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- Chemistry, Physical and theoretical 2
- Complete-active space self-consistent field 2
- Completeactive space selfconsistent field 2
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Nonadiabatic excited-state intramolecular proton transfer in 3-hydroxyflavone S2 state involvement via multi-mode effect.
Published 2019Full Text (via OSTI)
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Communication Towards <em>ab initio</em> self-energy embedding theory in quantum chemistry.
Published 2015Full Text (via OSTI)
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Interactions between ground-state nitrogen atoms and molecules /
Published 1959Government Document Book -
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Nonequilibrium dissociative dynamics of D<sub>2</sub> in two-color, few-photon excitation and ionization
Published 2021Full Text (via OSTI)
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Influence of solution phase environmental heterogeneity and fluctuations on vibronic spectra Perylene diimide molecular chromophore complexes in solution.
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Computed potential energy surfaces for chemical reactions periodic research report for the period, January 1, 1993 - August 31, 1993 for cooperative agreement NCC2-478 /
Published 1993Government Document Microfilm Book -
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Computed potential energy surfaces for chemical reactions semi-annual report for the period Jaunary 1, 1992 - June 30, 1992 ... /
Published 1992Government Document Microfilm Book -
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High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions Further details and comparisons.
Published 2021Full Text (via OSTI)
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Improved accuracy and transferability of molecular-orbital-based machine learning Organics, transition-metal complexes, non-covalent interactions, and transition states.
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Case studies of the time-dependent potential energy surface for dynamics in cavities
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Mexican-hat potential energy surface in two-dimensional III<sub>2</sub>-VI<sub>3</sub> materials and the importance of entropy barrier in ultrafast reversible ferroelectric phase c...
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Excited-state dynamics of CH<sub>2</sub>I<sub>2</sub> and CH<sub>2</sub>IBr studied with UV-pump VUV-probe momentum-resolved photoion spectroscopy
Published 2020Full Text (via OSTI)
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Nonadiabatic couplings from a variational excited state method based on constrained DFT
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Excited state dynamics of <em>cis</em>, <em>cis</em> -1,3-cyclooctadiene UV pump VUV probe time-resolved photoelectron spectroscopy.
Published 2020Full Text (via OSTI)
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<em>Ab initio</em> polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry
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Femtosecond dynamics and coherence of ionic retro-Diels?Alder reactions
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Broadband 2DES detection of vibrational coherence in the S<sub>x</sub> state of canthaxanthin
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