Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Vilhjálmur Ásgeirsson"'
Autor:
Benedikt Orri Birgisson, Frank Neese, Hannes Jónsson, Vilhjálmur Ásgeirsson, Christoph Riplinger, Ute Becker, Ragnar Bjornsson
Publikováno v:
Journal of Chemical Theory and Computation. 17:4929-4945
The climbing image nudged elastic band method (CI-NEB) is used to identify reaction coordinates and to find saddle points representing transition states of reactions. It can make efficient use of parallel computing as the calculations of the discreti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0f1bdd1bf16048178480a201f20faca0
https://doi.org/10.1021/acs.jctc.1c00462
https://doi.org/10.1021/acs.jctc.1c00462
Publikováno v:
The Journal of Physical Chemistry Letters
Recent Rydberg spectroscopy measurements of a diamine molecule, N,N'-dimethylpiperazine (DMP), indicate the existence of a localized electronic state as well as a delocalized electronic state. This implies that the cation, DMP+, can similarly have it
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c92a06dbfa10efd48a44cd8793766769
https://pubmed.ncbi.nlm.nih.gov/33497225
https://pubmed.ncbi.nlm.nih.gov/33497225
Publikováno v:
The Journal of Physical Chemistry C. 121:1648-1657
Hydrogen (H) atom diffusion on dust grain surfaces is the rate-limiting step in many hydrogenation reactions taking place in interstellar clouds. In cold (10–30 K) molecular clouds, the dust grains are coated by amorphous water ice. Therefore, H ad
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4f86e35fb40d014cba4d343908890c6
https://doi.org/10.1021/acs.jpcc.6b10636
https://doi.org/10.1021/acs.jpcc.6b10636
Publikováno v:
Chemical Science. 8:4879-4895
We introduce a fully stand-alone version of the Quantum Chemistry Electron Ionization Mass Spectra (QCEIMS) program [S. Grimme, Angew. Chem. Int. Ed., 2013, 52, 6306] allowing efficient simulations for molecules composed of elements with atomic numbe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e21925865b7de4699b7d000418cede27
https://doi.org/10.1039/c7sc00601b
https://doi.org/10.1039/c7sc00601b
Publikováno v:
Journal of chemical theory and computation. 16(1)
The minimum mode following method can be used to find saddle points on an energy surface by following a direction guided by the lowest curvature mode. Such calculations are often started close to a minimum on the energy surface to find out which tran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38cd171ab672254ef1b9cf9edd56481c
https://pubmed.ncbi.nlm.nih.gov/31801018
https://pubmed.ncbi.nlm.nih.gov/31801018
Calculations of minimum energy paths for atomic rearrangements using the nudged elastic band method can be accelerated with Gaussian process regression to reduce the number of energy and atomic force evaluations needed for convergence. Problems can a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::258b856c4a6948bfa2240d231ae0775f
https://doi.org/10.26434/chemrxiv.8850440.v1
https://doi.org/10.26434/chemrxiv.8850440.v1
Publikováno v:
Physical Chemistry Chemical Physics. 18:31017-31026
We present negative ion-mode simulations within the QCEIMS program [Grimme, Angew. Chem., Int. Ed., 2013, 52, 6306]. It is an exhaustive and robust ab initio molecular dynamics/stochastic algorithm used to perform simulations of unimolecular decompos
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e3ec694936821d1f41871e980252f3e
https://doi.org/10.1039/c6cp06180j
https://doi.org/10.1039/c6cp06180j
Autor:
Vilhjálmur Ásgeirsson, Hannes Jónsson
Publikováno v:
Handbook of Materials Modeling ISBN: 9783319429137
Handbook of Materials Modeling
Handbook of Materials Modeling
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4123e383910c0627ce6a09eab0cf99fd
https://doi.org/10.1007/978-3-319-42913-7_28-1
https://doi.org/10.1007/978-3-319-42913-7_28-1
Autor:
Aki Vehtari, Vilhjálmur Ásgeirsson, Olli-Pekka Koistinen, Hannes Jónsson, Freyja B. Dagbjartsdóttir
Publikováno v:
The Journal of chemical physics. 147(15)
Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a54a6eec0a358d72adc8ca4a3bdd778c
https://pubmed.ncbi.nlm.nih.gov/29055305
https://pubmed.ncbi.nlm.nih.gov/29055305
Publikováno v:
The Journal of Chemical Physics. 148:102334
Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c9943f3aa8b6b758af7be40fe2e3248c
https://doi.org/10.1063/1.5007180
https://doi.org/10.1063/1.5007180