Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)-Reference-Cited by-同舟云学术

Analytic Excited State Gradients for the QM/MM Polarizable Embedded Second-Order Algebraic Diagrammatic Construction for the Polarization Propagator PE-ADC(2)

Published:2018-07-24 Issue:9 Volume:14 Page:4640-4650
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Marefat Khah Alireza¹^ORCID,Karbalaei Khani Sarah¹,Hättig Christof¹^ORCID

Affiliation:

1. Arbeitsgruppe Quantenchemie, Ruhr-Universität Bochum, Bochum D-44801, Germany

Funder

Deutsche Forschungsgemeinschaft

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00396

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4. QM/MM Methods for Biomolecular Systems

5. Molecular Properties through Polarizable Embedding

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