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1 Ergebnisse
1
Analytical Gradients for Nuclear–Electronic Orbital Time-De..:
Tao, Zhen
;
Roy, Saswata
;
Schneider, Patrick E.
..
Journal of Chemical Theory and Computation. 17 (2021) 8 - p. 5110-5122 , 2021
Link:
https://doi.org/10.1021/acs.jctc.1c00454
RT Journal T1 <Title>Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies</Title> UL https://suche.suub.uni-bremen.de/peid=cr-10.1021_acs.jctc.1c00454&Exemplar=1&LAN=DE A1 Tao, Zhen A1 Roy, Saswata A1 Schneider, Patrick E. A1 Pavošević, Fabijan A1 Hammes-Schiffer, Sharon PB American Chemical Society (ACS) YR 2021 SN 1549-9618 SN 1549-9626 JF Journal of Chemical Theory and Computation VO 17 IS 8 SP 5110 OP 5122 LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.1c00454 DO https://doi.org/10.1021/acs.jctc.1c00454 SF ELIB - SuUB Bremen
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