Zobrazeno 1 - 10
of 123
pro vyhledávání: '"Walter C. Ermler"'
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
Four methods of computational quantum chemistry are used in a study of hyperconjugation in protonated aromatic molecules. Benzene, benzenium, toluene, and four isomeric forms of toluenium are examined using the self-consistent field level of theory f
Externí odkaz:
https://doaj.org/article/ad76d729c76f4cb0844cfe74fb192892
Autor:
Ahyssa R. Cruz, Walter C. Ermler
Publikováno v:
Algorithms, Vol 16, Iss 1, p 6 (2022)
A code MolecGeom, based on algorithms for stepwise distortions of bond lengths, bond angles and dihedral angles of polyatomic molecules, is presented. Potential energy surfaces (PESs) are curated in terms of the energy for each molecular geometry. PE
Externí odkaz:
https://doaj.org/article/2e7d2401c9e345e38ecdcd0fd6bfb601
Autor:
Amanda Treviño, Walter C. Ermler
Publikováno v:
The Journal of Chemical Physics. 158:024304
Many quantum chemical methods used for large complexes are based on a limited treatment of electrons due to the computational demand dictated by the number of electrons that must be explicitly considered, especially when considering the chemical envi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd67a3e00e738d955507bc9970078be2
https://doi.org/10.1063/5.0113097
https://doi.org/10.1063/5.0113097
Autor:
Hadi D. Arman, Graham C. Haug, Viet D. Nguyen, Vu T. Nguyen, Oleg V. Larionov, Hang T. Dang, Walter C. Ermler
Publikováno v:
ACS Catalysis. 9:4015-4024
N-Heterocyclic sulfones and sulfides are key functional motifs in medicinal and agricultural chemistry and important building blocks in organic synthesis. Currently available methods produce N-hete...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3eaef07f6680703e6da1436c68bcd3a0
https://doi.org/10.1021/acscatal.9b00464
https://doi.org/10.1021/acscatal.9b00464
Autor:
Walter C. Ermler
Publikováno v:
Computer Physics Communications. 229:182-198
A self-consistent-field (SCF) program for the calculation of atomic energies and wave functions defined in jj-coupling using two-component atomic spinors and relativistic effective core potentials (RECPs) is described. The code is based on the linear
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a902fc11f4a8bf97c175fc05d01fa42
https://doi.org/10.1016/j.cpc.2018.03.017
https://doi.org/10.1016/j.cpc.2018.03.017
Autor:
Douglas M. Dee, Walter C. Ermler
Publikováno v:
Computational and Theoretical Chemistry. 1030:33-37
Ab initio single plus double excitations configuration interaction calculations in the context of relativistic effective core potentials are reported for C8, C10, Pt@C8 and Pt@C10 clusters in their neutral and ionic forms. The predicted geometries of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a02f1ae2d34e1732a1efe8d3ca5dd057
https://doi.org/10.1016/j.comptc.2013.12.006
https://doi.org/10.1016/j.comptc.2013.12.006
Autor:
Walter C. Ermler, Jeffrey L. Tilson
Publikováno v:
Computational and Theoretical Chemistry. 1002:24-30
A procedure for structuring generally contracted valence–core/valence basis sets of Gaussian-type functions for use with relativistic effective core potentials (gcv-c/v-RECP basis sets) is presented. Large valence basis sets are enhanced using a co
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a60fe43902cc52a526355e479b81705a
https://doi.org/10.1016/j.comptc.2012.09.020
https://doi.org/10.1016/j.comptc.2012.09.020
Autor:
Bahman Roostaei, Walter C. Ermler
Publikováno v:
Computer Physics Communications. 183:594-599
A procedure for calculating electric dipole transition moments and permanent dipole moments from spin–orbit configuration interaction (SOCI) wave functions has been developed in the context of the COLUMBUS ab initio electronic structure programs. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d089e2a85e309cb26ecee22827335857
https://doi.org/10.1016/j.cpc.2011.12.003
https://doi.org/10.1016/j.cpc.2011.12.003