Algorithmic Design of Geometric Data for Molecular Potential Energy Surfaces von Cruz, Ahyssa R., Ermler, Walter C.

Volltext

Theoretical and computational study of benzenium and toluenium isomers von Tchodimo, Falonne C. Moumbogno, Ermler, Walter C.

Volltext

Environmental considerations in ab initio calculations of electronic states of PtCl4−2 complexes von Treviño, Amanda, Ermler, Walter C.

Volltext

Spin–orbit configuration interaction study of spectral properties of PbO von Ramirez, Gerardo, Sunga, Felizsa, Tilson, Jeffrey L, Ermler, Walter C

Volltext

Rapid and Chemodivergent Synthesis of N‑Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis von Nguyen, Viet D, Nguyen, Vu T, Haug, Graham C, Dang, Hang T, Arman, Hadi D, Ermler, Walter C, Larionov, Oleg V

Volltext

jj-Coupling-based atomic self-consistent-field calculations with relativistic effective core potentials and two-component spinors von Ermler, Walter C.

Volltext

Study of Polymorph Prediction For L-Ascorbic Acid von Arslantas, Ali, Ermler, Walter C., Yazici, Rahmi, Kalyon, Dilhan M.

Volltext

Study of Polymorph Prediction for L-Ascorbic Acid [Int. J. Mol. Sci. 2005, 6, 291-302] von Arslantas, Ali, Ermler, Walter C., Yazici, Rahmi, Kalyon, Dilhan M.

Volltext

Environmental considerations in ab initio calculations of electronic states of PtCl 4 -2 complexes von Treviño, Amanda, Ermler, Walter C

Volltext

Massively parallel spin–orbit configuration interaction von Tilson, Jeffrey L., Ermler, Walter C.

Volltext

Configuration interaction calculations on the cyclic carbon clusters C8, C10, Pt@C8 and Pt@C10 and their anionic forms von Dee, Douglas M., Ermler, Walter C.

Volltext

Ab initio study of AmCl(+): f-f spectroscopy and chemical binding von Tilson, Jeffrey L, Naleway, Conrad, Seth, Michael, Shepard, Ron, Wagner, Albert F, Ermler, Walter C

Volltext

Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling operators von Ermler, Walter C., Tilson, Jeffrey L.

Volltext

CI potential energy curves for three states of RuO2 von Tilson, Jeffrey L., Ermler, Walter C., Fowler, Robert J.

Volltext

Crystal habit modification of vitamin C (L-ascorbic acid) due to solvent effects von ARSLANTAŞ, Ali, ERMLER, Walter C, YAZICI, Rahmi, KALYON, Dilhan M

Volltext

Ab initio relativistic effective potentials with spin-orbit operators. VII. Am through element 118 von Nash, Clinton S., Bursten, Bruce E., Ermler, Walter C.

Volltext

Nodeless Valence (Pseudo)spinors von Ermler, Walter C, Marino, Maria M

Volltext

Ab initio SCF computations on benzene and the benzenium ion using a large contracted gaussian basis set von Ermler, Walter C, Mulliken, Robert S, Clementi, Enrico

Volltext

Ab initio SCF computations on toluene and the toluenium ion using a large contracted Gaussian basis set von Ermler, Walter C, Mulliken, Robert S

Volltext

Polyatomic surface fitting, vibrational-rotational analysis, expectation value and intensity program von Ermler, Walter C., Hsieh, Hsiuchin C., Harding, Lawrence B.

Volltext