Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Caspar Schattenberg"'
Autor:
Tillmann Utesch, Alejandra de Miguel Catalina, Caspar Schattenberg, Norman Paege, Peter Schmieder, Eberhard Krause, Yinglong Miao, J. Andrew McCammon, Vera Meyer, Sascha Jung, Maria Andrea Mroginski
Publikováno v:
mSphere, Vol 3, Iss 5 (2018)
ABSTRACT Fungal pathogens kill more people per year globally than malaria or tuberculosis and threaten international food security through crop destruction. New sophisticated strategies to inhibit fungal growth are thus urgently needed. Among the pot
Externí odkaz:
https://doaj.org/article/9c629bbaa8484a38b76934cafd8d7645
Publikováno v:
The Journal of Physical Chemistry A. 124:8529-8539
We present an efficient implementation for the computation of nuclear spin-spin coupling tensors within density functional theory into the TURBOMOLE software suite. Emphasis is put on methods to efficiently evaluate the Hartree-Fock exchange needed f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::18e7c6b0cbd355757cc2cdb75a3cbfd3
https://doi.org/10.1021/acs.jpca.0c06897
https://doi.org/10.1021/acs.jpca.0c06897
Publikováno v:
Journal of Chemical Theory and Computation. 16:931-943
Nuclear shielding calculations for local hybrid (LH) functionals with position-dependent exact-exchange admixtures within a coupled-perturbed Kohn-Sham (CPKS) framework have been implemented into the Turbomole code using efficient seminumerical integ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::045fe95e944d3523d3534f57b42142d3
https://doi.org/10.1021/acs.jctc.9b00944
https://doi.org/10.1021/acs.jctc.9b00944
Autor:
Caspar Schattenberg, Martin Kaupp
Publikováno v:
Journal of chemical theory and computation. 17(12)
An extended theoretical benchmark set, NS372, for light main-group nuclear shieldings and NMR shifts has been constructed based on high-level GIAO-CCSD(T)/pcSseg-3//CCSD(T)/cc-pVQZ reference data. After removal of the large static-correlation cases O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ee0f9d7f1827c6ec8c069645230e1c5a
https://pubmed.ncbi.nlm.nih.gov/34797677
https://pubmed.ncbi.nlm.nih.gov/34797677
Autor:
Martin Kaupp, Caspar Schattenberg
Publikováno v:
The journal of physical chemistry. A. 125(12)
A recently reported coupled-perturbed Kohn-Sham implementation to compute nuclear shielding constants with gauge-including atomic orbitals and local hybrid functionals has been extended to cover higher derivatives of the density in the local mixing f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b491476de91f2c5cc46c84bab1aa029d
https://pubmed.ncbi.nlm.nih.gov/33730855
https://pubmed.ncbi.nlm.nih.gov/33730855
Autor:
Martin Kaupp, Caspar Schattenberg
Publikováno v:
Journal of chemical theory and computation. 17(3)
Exchange-correlation functionals that depend on the local kinetic energy τ are widely used in many fields. This includes meta-generalized gradient approximation (GGA) functionals and their global hybrid versions as well as local hybrid functionals w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::69b1853cc6136536670bbeec65b9301c
https://pubmed.ncbi.nlm.nih.gov/33629849
https://pubmed.ncbi.nlm.nih.gov/33629849
Autor:
Caspar Schattenberg, Martin Kaupp, Sebastian Riedel, Simon Steinhauer, Patrick Voßnacker, Robert Müller, Patrick Pröhm, Karsten Sonnenberg, Jonas R. Schmid
Publikováno v:
Angewandte Chemie (International Ed. in English)
A facile one‐pot gram‐scale synthesis of tetraalkylammonium tetrafluoridochlorate(III) [cat][ClF4] ([cat]=[NEt3Me]+, [NEt4]+) is described. An acetonitrile solution of the corresponding alkylammonium chloride salt is fluorinated with diluted fluo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a46de19fa1b075583efbf7cbb47bb2e9
https://doi.org/10.1002/anie.202006268
https://doi.org/10.1002/anie.202006268
Autor:
Ulrike Warzok, Philipp Wittwer, Caspar Schattenberg, Philipp Roesch, Robert Müller, Martin Kaupp, Martin Enke, Christoph A. Schalley, Thomas Braun
Publikováno v:
Chemistry - A European Journal. 23:13964-13972
A series of isotopologues of the siloxanediol Mes2Si(OH)(µ-O)Si(OH)Mes2 (3a) (Mes = 1,3,5-trimethylphenyl) were synthesized by reactions of the corresponding disiloxane precursors Mes2Si(µ-O)2SiMes2 (2a), Mes2Si(µ-17O)2SiMes2 (2b) or Mes2Si(µ-18O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::09d6b48f4b15345eee6407029f05cc82
https://doi.org/10.1002/chem.201702393
https://doi.org/10.1002/chem.201702393
Autor:
Matthias Driess, Alexander Burchert, Caspar Schattenberg, Martin Kaupp, Yun Xiong, Robert Müller, Shenglai Yao
Publikováno v:
Angewandte Chemie. 129:6395-6398
The synthesis of the unprecedented monomeric SiII selenide complex (bis-NHC)Si=Se→GaCl3 2 (bis-NHC=bis-N heterocyclic carbene, H2 C[{NC(H)=C(H)N(Dipp)}C:]2 , Dipp=2,6-iPr2 C6 H3 ), bearing the elusive SiSe ligand as a heavy CO homologue by the reac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac3311ea690961beee938b5466c1720c
https://doi.org/10.1002/ange.201700530
https://doi.org/10.1002/ange.201700530
Autor:
Martin Kaupp, Shenglai Yao, Yun Xiong, Alexander Burchert, Robert Müller, Matthias Driess, Caspar Schattenberg
Publikováno v:
Angewandte Chemie. 129:1920-1923
The first isolable molecular silicon dicarbonate complex (bis-NHC)Si(CO3)2 2 (bis-NHC=H2C[{NC(H)=C(H)N(Dipp)}C:]2, Dipp=2,6-iPr2C6H3) was synthesized by facile reaction of the bis-N-heterocyclic carbene stabilized silylone (bis-NHC)Si 1, bearing a ze
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7d68efecbbb682fa2a85befcade1b6aa
https://doi.org/10.1002/ange.201610498
https://doi.org/10.1002/ange.201610498