Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Denis Flaig"'
Autor:
Francisco Barriga, Ute V. Solloch, Anette Giani, Julia Palma, Angélica Wietstruck, Mauricio Sarmiento, Cristian Carvallo, Claudio Mosso, Pablo Ramirez, Matias Sanchez, Nicolas Rojas, Jorge Alfaro, Sebastian Saldaña, Karen Ende, Denis Flaig, Ignacia Pattillo, Alexander H. Schmidt
Publikováno v:
Frontiers in Medicine, Vol 10 (2023)
IntroductionAllogeneic hematopoietic stem cell transplantation (allo-HSCT) is performed worldwide to treat blood cancer and other life-threatening blood disorders. As successful transplantation requires an HLA-compatible donor, unrelated donor center
Externí odkaz:
https://doaj.org/article/3c4a83bac11e489cb3b06931bfc79074
Autor:
Keyarash Sadeghian, Malte Winnacker, Dimitrios Stathis, Ralf Strasser, Sabine Schneider, Christian Ochsenfeld, Thomas Carell, Denis Flaig, Iris D. Blank
Publikováno v:
Angewandte Chemie. 126:10208-10212
Living organisms protect the genome against external influences by recognizing and repairing damaged DNA. A common source of gene mutation is the oxidized guanine, which undergoes base excision repair through cleavage of the glycosidic bond between t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::171b8653a448ea27d4ea9e7ab346e424
https://doi.org/10.1002/ange.201403334
https://doi.org/10.1002/ange.201403334
Autor:
Denis Flaig, Matti Hanni, Katharina Braunger, Marina Maurer, Matthias Thubauville, Leonhard Kick, Christian Ochsenfeld
Publikováno v:
Journal of Chemical Theory and Computation. 10:572-578
An extensive study of error distributions for calculating hydrogen and carbon NMR chemical shifts at Hartree-Fock (HF), density functional theory (DFT), and Møller-Plesset second-order perturbation theory (MP2) levels is presented. Our investigation
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09fcf09aeae22f9a596531491cbec982
https://doi.org/10.1021/ct400780f
https://doi.org/10.1021/ct400780f
Autor:
Christian Ochsenfeld, Denis Flaig
Publikováno v:
Molecular Physics. 108:2725-2731
A new stored-integral self-consistent field (SCF) scheme is presented for both Hartree–Fock (HF) and density-functional theory (DFT), which combines the advantages originally attributed to the direct and also linear-scaling SCF methods with those o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::60916f0a7ae977ecf361932e12809c3c
https://doi.org/10.1080/00268976.2010.523016
https://doi.org/10.1080/00268976.2010.523016
Publikováno v:
Journal of chemical theory and computation. 8(7)
The influence of the chemical environment on NMR shifts of a central molecular region is studied for several biomolecular and supramolecular systems. To investigate the long-range effects, we systematically increase the QM region until the changes of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d08ae908f97ed59ac373164616c74a2d
https://pubmed.ncbi.nlm.nih.gov/26588959
https://pubmed.ncbi.nlm.nih.gov/26588959
Publikováno v:
The Journal of chemical physics. 136(14)
A new integral estimate for four-center two-electron integrals is introduced that accounts for distance information between the bra- and ket-charge distributions describing the two electrons. The screening is denoted as QQR and combines the most impo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::262843e249993261600d5eaa5ea05e45
https://pubmed.ncbi.nlm.nih.gov/22502501
https://pubmed.ncbi.nlm.nih.gov/22502501
Autor:
Christian Ochsenfeld, Denis Flaig
Publikováno v:
Physical Chemistry Chemical Physics. 15:9392
The calculation of molecular response properties in dynamic molecular systems is a major challenge that requires sampling over many steps of, e.g., Born-Oppenheimer molecular dynamics (BO-MD) simulations. We present an extrapolation scheme to acceler
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::982cc72bc60490f8e56273d423c2aa98
https://doi.org/10.1039/c3cp50204j
https://doi.org/10.1039/c3cp50204j