研究领域

Computationaspectroscop ;Modelinheavy-elemencompound ;Theoreticachemistry

Research efforts encompass the disciplines of chemistry, physics, materials science, and computational science, including the electronic structures and spectra of metal and semi-conductor clusters, molecules and complexes comprised of heavy elements, vibrational analysis, polymer/surface interactions, radiative processes, and surface phenomena. Large scale computing, code development, and code implementation are ongoing. Applications codes for atomic and molecular electronic structure calculations and molecular vibrational-rotational analysis have been published and are maintained. New developments in relativistic pseudopotential theory and high-order perturbation theory of molecular motion are applied in large-scale computational studies encompassing the characterization of lanthanides and actinides in chemical waste, substrate/polymer interactions, heavy metal compounds, surface interactions and fullerene structures and spectra

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Douglas M. Dee; Walter C. Ermler Configuration interaction calculations on the cyclic carbon clusters C8, C10, Pt@C8 and Pt@C10 and their anionic forms Computational and Theoretical Chemistry. 2014;1030:33-37. 0 Jeffrey L. Tilson; Walter C. Ermler Massively parallel spin-orbit configuration interaction Theoretical Chemistry Accounts. 2014;133(10). 0 B. Roostaei; W.C. Ermler Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions Computer Physics Communications. 2012;183(3):594-599. 0 Walter C. Ermler; Jeffrey L. Tilson Generally contracted valence-core/valence basis sets for use with relativistic effective core potentials and spin-orbit coupling operators Computational and Theoretical Chemistry. 2012. 0 Jeffrey L. Tilson; Walter C. Ermler; Robert J. Fowler CI potential energy curves for three states of RuO2+ Chemical Physics Letters. 2011;516(4-6):131-136. 1 Ali Arslantas; Walter C. Ermler; Rahmi Yazici; Dilhan M. Kalyon Erratum: Study of polymorph prediction for L-ascorbic acid (International Journal of Molecular Sciences (2005) 6 (291-302)) International Journal of Molecular Sciences. 2006;7(3):97. 0 Ali Arslantas; Walter C. Ermler; Rahmi Yazici; Dilhan M. Kalyon Study of polymorph prediction for L-ascorbic acid International Journal of Molecular Sciences. 2005;6(12):291-302. 1 Jeffrey L. Tilson; Conrad Naleway; Michael Seth; Ron Shepard; Albert F. Wagner; Walter C. Ermler Ab initio study of AmCl +: F-f spectroscopy and chemical binding Journal of Chemical Physics. 2004;121(12):5661-5675. 2 Ali Arslantaş; Walter C. Ermler; Rahmi Yazici; Dilhan M. Kalyon Crystal habit modification of vitamin C (L-Ascorbic acid) due to solvent effects Turkish Journal of Chemistry. 2004;28(3):255-270. 3 Jeffrey L. Tilson; Conrad Naleway; Michael Seth; Ron Shepard; Albert F. Wagner; Walter C. Ermler An ab initio study of the f-f spectroscopy of americium +3 Journal of Chemical Physics. 2002;116(13):5494-5502. 3 Conrad Naleway; Michael Seth; Ron Shepard; Albert F. Wagner; Jeffrey L. Tilson; Walter C. Ermler; Scott R. Brozell An ab initio study of the ionization potentials and f-f spectroscopy of europium atoms and ions Journal of Chemical Physics. 2002;116(13):5481-5493. 4 Walter C. Ermler; Maria M. Marino Nodeless Valence (Pseudo)spinors Journal of Chemical Information and Computer Sciences. 2001;41(1):77-82. 4 J.L. Tilson; W.C. Ermler; R.M. Pitzer Parallel spin-orbit coupled configuration interaction Computer Physics Communications. 2000;128(1):128-138. 25 Jeffrey L. Tilson; Ron Shepard; Conrad Naleway; Albert F. Wagner; Walter C. Ermler Ab initio determination of americium ionization potentials Journal of Chemical Physics. 2000;112(5):2292-2300. 4 John M. Herbert; Walter C. Ermler Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules Computers and Chemistry. 1998;22(2-3):169-184. 5 Clinton S. Nash; Bruce E. Bursten; Walter C. Ermler Ab initio relativistic effective potentials with spin-orbit operators. VII. Am through element 118 Journal of Chemical Physics. 1997;106(12):5133-5142. 65 Mustafa Akbulut; Walter C. Ermler; Dilhan M. Kalyon Ab initio cluster model study of polymer-metal interactions Computational and Theoretical Polymer Science. 1997;7(2):75-80. 9 Agnes H.H. Chang; Ke Zhao; Walter C. Ermler; Russell M. Pitzer Electronic structure of actinocenes and actinofullerenes Journal of Alloys and Compounds. 1994;213-214(C):191-195. 17 R.B. Ross; J.M. Powers; T. Atashroo; W.C. Ermler; L.A. LaJohn; P.A. Christiansen Erratum: Ab initio relativistic effective potentials with spin-orbit operators. IV. Cs through Rn (Journal of Chemical Physics (1990) 93 (6654)) The Journal of Chemical Physics. 1994;101(11):10198-10199. 3 Dirk Andrae; Michael Dolg; Hermann Stoll; Walter C. Ermler Comment on "comparison of the widely used HF pseudo-potentials: MH+ (M = Fe, Ru, Os)" Chemical Physics Letters. 1994;220(3-5):341-344.