Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Axel Koslowski"'
Publikováno v:
RSC Advances
Theoretical non-adiabatic dynamics simulations at the semiempirical OM2/MRCI level reveal an enhanced E → Z photoisomerisation for 2-aminoazobenzene. The E isomer contains an intramolecular hydrogen bond which weakens the azo N–N bond and thus fa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3200fe1524e28b5d8edc76ab8058d828
https://doi.org/10.1039/c3ra45376f
https://doi.org/10.1039/c3ra45376f
Publikováno v:
The Journal of Physical Chemistry A
Ground-state equilibrium kinetic isotope effects can be treated well in the framework of transition state theory, whereas excited-state nonequilibrium isotope effects are theoretically less explored. In this article we show for the first time that tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4aa4af75969455223d88a32eddb18104
https://doi.org/10.1021/jp4120749
https://doi.org/10.1021/jp4120749
Publikováno v:
Journal of chemical theory and computation. 12(9)
The semiempirical orthogonalization-corrected OMx methods have recently been shown to perform well in extensive ground-state benchmarks. They can also be applied to the computation of electronically excited states when combined with a suitable multir
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf0a891d932285422dc1bb8f4b16a15c
https://pubmed.ncbi.nlm.nih.gov/27380455
https://pubmed.ncbi.nlm.nih.gov/27380455
Autor:
Lasse Spörkel, Mirjam Scholten, Rainer Steiger, Walter Thiel, Xin Wu, Pavlo O. Dral, Wolfgang Weber, Axel Koslowski
Publikováno v:
Journal of Chemical Theory and Computation
ResearcherID
ResearcherID
Semiempirical orthogonalization-corrected methods (OM1, OM2, and OM3) go beyond the standard MNDO model by explicitly including additional interactions into the Fock matrix in an approximate manner (Pauli repulsion, penetration effects, and core–va
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aa2814a2f07c1ed741d9b90ceb867abf
https://hdl.handle.net/11858/00-001M-0000-002A-0889-B11858/00-001M-0000-002A-088B-711858/00-001M-0000-002A-E2BD-3
https://hdl.handle.net/11858/00-001M-0000-002A-0889-B11858/00-001M-0000-002A-088B-711858/00-001M-0000-002A-E2BD-3
Publikováno v:
Journal of Chemical Theory and Computation
ResearcherID
ResearcherID
The semiempirical orthogonalization-corrected OMx methods (OM1, OM2, and OM3) go beyond the standard MNDO model by including additional interactions in the electronic structure calculation. When augmented with empirical dispersion corrections, the re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fe8fe458e19a176e6868c4c2091db603
https://hdl.handle.net/11858/00-001M-0000-002A-0888-D11858/00-001M-0000-002A-E2B7-F11858/00-001M-0000-002A-0886-2
https://hdl.handle.net/11858/00-001M-0000-002A-0888-D11858/00-001M-0000-002A-E2B7-F11858/00-001M-0000-002A-0886-2
Publikováno v:
Electronic Structure Calculations on Graphics Processing Units
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics
Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics
This chapter demonstrates how graphics processing units (GPUs) can be used to accelerate large-scale semiempirical quantum-chemical calculations on hybrid CPU-GPU platforms. It focuses on the CUDA framework, which allows developers to employ the C pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5060d99b90fde8bde152e55cc92fa06c
https://doi.org/10.1002/9781118670712.ch11
https://doi.org/10.1002/9781118670712.ch11
Autor:
Beatrix M. Bold, Peter Hegemann, Hiroshi Watanabe, Walter Thiel, Axel Koslowski, Yanan Guo, Marcus Elstner, Franziska E. Beyle, Marco Marazzi
Publikováno v:
Chemical Science
RIUR. Repositorio Institucional de la Universidad de La Rioja
instname
RIUR. Repositorio Institucional de la Universidad de La Rioja
instname
We show by extensive ground state and absorption spectra simulations that the channelrhodopsin-2 active site samples three different hydrogen-bonding patterns.
In spite of considerable interest, the active site of channelrhodopsin still lacks a
In spite of considerable interest, the active site of channelrhodopsin still lacks a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7f698f23e08b72757287945549606591
https://pubmed.ncbi.nlm.nih.gov/30155032
https://pubmed.ncbi.nlm.nih.gov/30155032
Publikováno v:
The Journal of Physical Chemistry Letters. 2:1506-1509
Azobenzenes are candidates for efficient, photochemically triggered switching in devices of molecular size. The cis-azobenzene isomer is inherently chiral because of its helicity. Applying OM2/MRCI...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a95dbda4bd57f3816a2aa1d8a163a789
https://doi.org/10.1021/jz200474g
https://doi.org/10.1021/jz200474g
Publikováno v:
The Journal of Chemical Physics. 148:244108
We present the formalism of analytic gradients and derivative couplings for the spin-flip extended configuration interaction with single excitations (SF-XCIS) method. We report an efficient implementation of the SF-XCIS method in the framework of sem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1a401864d466e4582da823fa54b6f89b
https://doi.org/10.1063/1.5037081
https://doi.org/10.1063/1.5037081
Publikováno v:
Theoretical Chemistry Accounts. 118:837-844
We present a comparison of three previously published algorithms for optimising the minimum energy crossing point between two Born–Oppenheimer electronic states. The algorithms are implemented in a development version of the MNDO electronic structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::64e5ada063b781f70062b87e24a0d779
https://doi.org/10.1007/s00214-007-0331-5
https://doi.org/10.1007/s00214-007-0331-5