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A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cl..:

Bikramjit Sharma (1476895) ; Van Anh Tran (11427373) ; Tim Pongratz (11427376)...
https://figshare.com/articles/journal_contribution/A_Joint_Venture_of_Ab_Initio_Molecular_Dynamics_Coupled_Cluster_Electronic_Structure_Methods_and_Liquid-State_Theory_to_Compute_Accurate_Isotropic_Hyperfine_Constants_of_Nitroxide_Probes_in_Water/16613596. , 2021

Link: https://doi.org/10.1021/acs.jctc.1c00582.s001

RT Journal
T1 <Title>A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16613596&Exemplar=1&LAN=DE
				
A1 Bikramjit Sharma (1476895)
A1 Van Anh Tran (11427373)
A1 Tim Pongratz (11427376)
A1 Laura Galazzo (5006333)
A1 Irina Zhurko (11427379)
A1 Enrica Bordignon (169195)
A1 Stefan M. Kast (364049)
A1 Frank Neese (736441)
A1 Dominik Marx (640393)
YR 2021
K1 Biophysics
K1 Biochemistry
K1 Medicine
K1 Physiology
K1 Biotechnology
K1 Plant Biology
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Physical Sciences not elsewhere classified
K1 similar molecular complexity
K1 inherent structural heterogeneity
K1 exploiting fully atomistic
K1 experimentally determined one
K1 developed computational strategy
K1 art computational techniques
K1 polarizable continuum embedding
K1 rism integral equation
K1 aqueous solutions based
K1 iso </ sup
K1 9 </ sub
K1 19 </ sub
K1 periodic bulk solution
K1 implicit solvation approaches
K1 sensitive spin probe
K1 2 </ sub
K1 parameter obtained based
K1 rism embedding
K1 based calculations
K1 spin probe
K1 aqueous solution
K1 >< sup
K1 rism solvation
K1 rism )
K1 spin probes
K1 solvent close
K1 satisfactorily close
K1 room temperature
K1 readily applied
K1 polarized revpbe0
K1 nitroxide probes
K1 microsolvated complexes
K1 measurement spectra
K1 longer run
K1 joint venture
K1 investigation aims
K1 good agreement
K1 former captures
K1 d3 )
K1 cutting edge
K1 current first
JF https://figshare.com/articles/journal_contribution/A_Joint_Venture_of_Ab_Initio_Molecular_Dynamics_Coupled_Cluster_Electronic_Structure_Methods_and_Liquid-State_Theory_to_Compute_Accurate_Isotropic_Hyperfine_Constants_of_Nitroxide_Probes_in_Water/16613596
LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.1c00582.s001
DO https://doi.org/10.1021/acs.jctc.1c00582.s001
SF ELIB - SuUB Bremen

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