Zobrazeno 1 - 10
of 169
pro vyhledávání: '"Volker Staemmler"'
Autor:
Volker, Staemmler
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 34(35)
Core electron binding energies (CEBEs), i.e. ionization energies of 1s core orbitals, are calculated by means of wavefunction-based quantum-chemical
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::bddee8567309a374ad225aac64b10206
https://pubmed.ncbi.nlm.nih.gov/35700722
https://pubmed.ncbi.nlm.nih.gov/35700722
Publikováno v:
Journal of Computational Chemistry. 40:2491-2501
Advanced wave function-based quantum chemical ab initio methods, such as CCSD(T), are able to calculate the energies of small- to medium-sized molecules with chemical accuracy. Unfortunately, these methods scale quite unfavorably with the size of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e3aa303f855256ce8709a816da826db5
https://doi.org/10.1002/jcc.26025
https://doi.org/10.1002/jcc.26025
Autor:
Volker Staemmler, Felix Uhl
Publikováno v:
Journal of Electron Spectroscopy and Related Phenomena. 233:90-96
Embedded cluster models combined with wavefunction based quantum chemical ab initio methods were used to calculate the O1s and Mg1s, Mg2s, Mg2p core electron binding energies (CEBEs) of bulk MgO. The calculations were performed at three levels of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::905ee166168f5ee6e269674956b5e984
https://doi.org/10.1016/j.elspec.2019.03.009
https://doi.org/10.1016/j.elspec.2019.03.009
Publikováno v:
Theoretical Chemistry Accounts. 138
The biggest problem for the application of wavefunction-based quantum chemical ab initio methods is the calculation of the electronic correlation energy. Advanced methods such as coupled-cluster theory using iterative single and double excitations as
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ed47107914db68f4e3fe872620f3c343
https://doi.org/10.1007/s00214-019-2422-5
https://doi.org/10.1007/s00214-019-2422-5
Autor:
Wim Klopper, Volker Staemmler
Publikováno v:
Molecular Physics. 118:e1749954
From the 30th of June until the 5th of July 2019, the 9th Molecular Quantum Mechanics conference (MQM 2019) took place in the ‘Kongresshaus Stadthalle’ in Heidelberg, Germany. The conference had be...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04d66ec8746e0e3c568dbd70e008251b
https://doi.org/10.1080/00268976.2020.1749954
https://doi.org/10.1080/00268976.2020.1749954
Publikováno v:
Nachrichten aus der Chemie. 68:59-59
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3cc92a57407afc7b3145add3280be398
https://doi.org/10.1002/nadc.20204095891
https://doi.org/10.1002/nadc.20204095891
Publikováno v:
Surface Science
The initial thermal reduction of biphase Fe2O3(0001) films grown on Pt(111) has been studied with HREELS, LEED, TDS, and synchrotron-based valence band photoelectron spectroscopy. Ab initio calculations of the electronic excitation energies of Fe2+ a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::162953a69b7e440458d4faa4618faac0
https://doi.org/10.1016/j.susc.2015.04.025
https://doi.org/10.1016/j.susc.2015.04.025
Publikováno v:
Physical Chemistry Chemical Physics. 17:6289-6296
The local chemical environment of the [2Fe-2S] cofactor hosted by ferredoxin and Rieske-type proteins is fundamentally different due to the presence of distinct ligands at the two iron centers in the case of Rieske proteins, whereas they are identica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f8bb095bb3a1374c1ac4f5efc0afcf2a
https://doi.org/10.1039/c4cp05465b
https://doi.org/10.1039/c4cp05465b
Autor:
Hans-Joachim Freund, Matthias Naschitzki, Volker Staemmler, Agata Plucienik, Wieland Schöllkopf, Zongfang Wu, Helmut Kuhlenbeck, Felix E. Feiten, Sandy Gewinner, Walter Wachsmann
Publikováno v:
Physical Review Letters
Vibrational action spectroscopy employing infrared radiation from a freeelectron laser has been successfully used for many years to study the vibrational and structural properties of gas phase aggregates. Despite the high sensitivity of this method n
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::40dfd5e3309cdd060fb36057e9a8fa90
https://pubmed.ncbi.nlm.nih.gov/29341710
https://pubmed.ncbi.nlm.nih.gov/29341710
Publikováno v:
Journal of Chemical Theory and Computation. 9:5216-5220
Switching of the magnetic exchange coupling from ferro- to antiferromagnetic or vice versa in a single molecule is an appealing but rarely occurring phenomenon in molecular magnetism. Here, we report this for an unprecedented pure organic system, com
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7c1d8bd5a9e3e5bef1092a7e0f338c5e
https://doi.org/10.1021/ct400886w
https://doi.org/10.1021/ct400886w