Results 241 to 250 of about 15,459,849 (275)
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Journal of Chemical Theory and Computation, 2016
Due to the promise of significantly enhanced photovoltaic efficiencies, significant effort has been directed toward understanding and controlling the singlet fission mechanism. Although accurate quantum chemical calculations would provide a detail-rich view of the singlet fission mechanism, this is complicated by the multiexcitonic nature of one of the
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Due to the promise of significantly enhanced photovoltaic efficiencies, significant effort has been directed toward understanding and controlling the singlet fission mechanism. Although accurate quantum chemical calculations would provide a detail-rich view of the singlet fission mechanism, this is complicated by the multiexcitonic nature of one of the
openaire +2 more sources
2016
I will describe some of our recent progress and results in some long-standing challenges of quantum chemistry: the electronic structure of iron-sulfur clusters, excited states of conjugated systems, and the prediction of molecular crystal binding energies.
Chan, GKL, Sharma, S, Yang, J, Watson, M
openaire +1 more source
I will describe some of our recent progress and results in some long-standing challenges of quantum chemistry: the electronic structure of iron-sulfur clusters, excited states of conjugated systems, and the prediction of molecular crystal binding energies.
Chan, GKL, Sharma, S, Yang, J, Watson, M
openaire +1 more source
Understanding Polaritonic Chemistry from Ab Initio Quantum Electrodynamics
Chemical Reviews, 2023Michael Ruggenthaler +2 more
exaly
Ab initio quantum chemistry with neural-network wavefunctions
Nature Reviews Chemistry, 2023Matthew Foulkes +2 more
exaly
Monte Carlo Methods in Ab Initio Quantum Chemistry
Zeitschrift für Physikalische Chemie, 1995openaire +1 more source
Monte Carlo Methods in Ab Initio Quantum Chemistry
1994B L Hammond, W A Lester, P J Reynolds
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