Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Simone Kossmann"'
Autor:
Simone Kossmann, Frank Neese
Publikováno v:
The Journal of Physical Chemistry A. 114:11768-11781
The performance of the orbital-optimized MP2 method (OO-MP2) and its spin-component-scaled variant is investigated for the prediction of atomic and molecular hyperfine coupling constants (hfccs). The calculated hfccs are compared to experimental as w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ee55575e6980439c2114c6216cfdba0
https://doi.org/10.1021/jp105647c
https://doi.org/10.1021/jp105647c
Autor:
Frank Neese, Simone Kossmann
Publikováno v:
Chemical Physics Letters. 481:240-243
The efficiency of two approximate Hartree–Fock approaches was benchmarked. Weigend’s RI-JK algorithm is compared to the recently developed RIJCOSX technique in terms of accuracy and total wall clock times. Both methods reproduce the canonical res
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::34df5af824383348a2db3bd79966cb9d
https://doi.org/10.1016/j.cplett.2009.09.073
https://doi.org/10.1016/j.cplett.2009.09.073
Autor:
Duc Thanh Pham, Klaus Wandelt, Simone Kossmann, Knud Gentz, Peter Broekmann, Sung Lin Tsay, Jyh-Shen Tsay, Caroline Zoerlein, Barbara Kirchner
Publikováno v:
The Journal of Physical Chemistry C. 111:16428-16436
Combined cyclic voltammetry and in situ scanning tunneling microscopy studies were employed to gain information about the interfacial structure of a chloride modified Cu(100) electrode surface exposed to an acidic electrolyte solution that contained
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b875d7a1b173b244dc3825a02290121b
https://doi.org/10.1021/jp073469q
https://doi.org/10.1021/jp073469q
Publikováno v:
Molecular Physics. 105:2049-2071
The performance of modern density functionals for the prediction of molecular hyperfine couplings is investigated for a series of small radicals and transition metal complexes. Besides the established BP86 (GGA) and B3LYP (hybrid) functionals we have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5aad165066e7eb7e7e5ba726823a30d4
https://doi.org/10.1080/00268970701604655
https://doi.org/10.1080/00268970701604655
Autor:
Koen Binnemans, Colin R. Janssen, Ben Thijs, Luc Van Meervelt, Simone Kossmann, Barbara Kirchner, Kris Driesen, Peter Nockemann, Kristof Van Hecke
Publikováno v:
The Journal of Physical Chemistry B. 111:5254-5263
Choline saccharinate and choline acesulfamate are two examples of hydrophilic ionic liquids, which can be prepared from easily available starting materials (choline chloride and a non-nutritive sweetener). The (eco)toxicity of these ionic liquids in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7119658736a049642ad73263b436fe66
https://doi.org/10.1021/jp068446a
https://doi.org/10.1021/jp068446a
Autor:
Simone Kossmann, Frank Neese
Publikováno v:
Journal of chemical theory and computation. 6(8)
Efficient energy calculations and structure optimizations employing second-order Møller-Plesset perturbation theory (MP2) are presented. The application of the RIJCOSX approximation, which involves different approximations for the formation of the C
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c060c9555c276e34a64a7489eb63c7f
https://pubmed.ncbi.nlm.nih.gov/26613489
https://pubmed.ncbi.nlm.nih.gov/26613489
Publikováno v:
Journal of chemical theory and computation. 5(11)
An efficient implementation of the orbital-optimized second-order Moller-Plesset perturbation theory (OO-MP2) within the resolution of the identity (RI) approximation is reported. Both conventional MP2 and spin-component scaled (SCS-MP2) variants are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::259c9686e6a76086b860abec2e1eebdd
https://pubmed.ncbi.nlm.nih.gov/26609985
https://pubmed.ncbi.nlm.nih.gov/26609985
Autor:
Dmytro Bykov, Edward F. Valeev, Frank Neese, Ute Becker, Taras Petrenko, Simone Kossmann, Róbert Izsák
In this paper, various implementations of the analytic Hartree–Fock and hybrid density functional energy second derivatives are studied. An approximation-free four-centre implementation is presented, and its accuracy is rigorously analysed in terms
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af48481e8731ca978d5a49a6449bb4fc
Autor:
Sung-Lin Tsay, Duc-Thanh Pham, Knud Gentz, N. T. M. Hai, Simone Kossmann, Peter Broekmann, Caroline Zörlein, Klaus Wandelt, Barbara Kirchner
Publikováno v:
New J. Chem.. 30:1439-1451
The surface redox-chemistry of adsorbed viologens is studied by means of cyclic voltammetry (CV) in combination with in situ scanning tunneling microscopy (STM). 1,1′-Dibenzyl-4,4′-bipyridinium molecules (DBV2+) adsorb on a chloride modified Cu(1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e89ed68d57e100a2f9994a020d251b8
https://doi.org/10.1039/b609421j
https://doi.org/10.1039/b609421j
Publikováno v:
Journal of the American Chemical Society
Ribonucleotide reductases (RNRs) catalyze the conversion of ribonucleotides to deoxyribonucleotides in all organisms. In all Class Ia RNRs, initiation of nucleotide diphosphate (NDP) reduction requires a reversible oxidation over 35 Å by a tyrosyl r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::15bef0c2d67df8a6b9052f7a759c8359
https://pubmed.ncbi.nlm.nih.gov/25516424
https://pubmed.ncbi.nlm.nih.gov/25516424