W. C. Ermler

发表

POTENTIAL ENERGY CURVES FOR $Xe_{2}^{+}$ AND $Xe_{2}^{*}$

N. W. Winter, Kenneth S. Pitzer, Y. S. Lee, 1978 .

AB INTIO SELF-CONSISTENT FIELD AND CONFIGURATION INTERACTION STUDIES OF $Cs(H_{2}O)_{n}^{+}, n=1-6$

W. C. Ermler, M. M. Marino, 1992 .

Ab initio calculations of spin-orbit coupling in the Group 13 and 17 atoms

W. C. Ermler, P. A. Christiansen, R. Ross, 1986 .

Abinitio relativistic effective potentials with spinorbit operators. III. Rb through Xe

W. C. Ermler, P. A. Christiansen, J. Powers, 1987 .

Study of Polymorph Prediction for L-Ascorbic Acid [Int. J. Mol. Sci. 2005, 6, 291-302]

W. C. Ermler, D. Kalyon, R. Yazici, 2006 .

Relativistic Effects in Chemical Systems

W. C. Ermler, P. A. Christiansen, K. Pitzer, 1985 .

Electronic structure of actinocenes and actinofullerenes

W. C. Ermler, A. Chang, K. Zhao, 1994 .

Abinitio relativistic effective potentials with spin‐orbit operators. II. K through Kr

Walter C. Ermler, Luis F. Pacios, W. C. Ermler, 1986 .

CHAPTER III – TWO- TO FOUR-ELECTRON SYSTEMS

R. S. Mulliken, W. C. Ermler, W. Ermler, 1977 .

Ab initio effective core potentials including relativistic effects. IV. Potential energy curves for the ground and several excited states of Au2

W. C. Ermler, K. Pitzer, Yoon Sup Lee, 1979 .

Properties of the benzene molecule near the Hartree‐Fock limit

W. C. Ermler, W. Ermler, C. W. Kern, 1973 .

Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces

W. C. Ermler, I. Shavitt, B. Rosenberg, 1976 .

CHAPTER VI – HETEROPOLAR DIATOMIC MOLECULES

R. S. Mulliken, W. C. Ermler, W. Ermler, 1977 .

Abinitio calculations of potential energy curves and transition moments of 1Σ+g and 1Σ+u states of N2

R. S. Mulliken, W. C. Ermler, Joseph P. Clark, 1987 .

Ab initio study of valence-state potential energy curves of nitrogen

A. D. McLean, R. S. Mulliken, W. C. Ermler, 1982 .

Ab initio relativistic effective potentials with spin–orbit operators. IV. Cs through Rn

Walter C. Ermler, W. C. Ermler, P. A. Christiansen, 1985 .

Ab initio study of K adsorption on a Ag(100) surface

W. C. Ermler, W. Ermler, Sanjukta Gayen, 1992 .

Borine Carbonyl. Bonding and Properties in the Single-Determinant Approximation

W. C. Ermler, C. W. Kern, F. Glasser, 1976 .

Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

W. C. Ermler, K. Pitzer, Yoon Sup Lee, 1978 .

Improved ab initio effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers

W. C. Ermler, P. A. Christiansen, K. Pitzer, 1981 .

Ab initio vibrational transition dipole moments and intensities of formaldehyde

W. C. Ermler, W. Ermler, Hsiuchin C. Hsieh, 1988 .

Ab initio potential energy curves for the low‐lying electronic states of the argon excimer

W. C. Ermler, P. A. Christiansen, K. Pitzer, 1983 .

Study of Polymorph Prediction For L-Ascorbic Acid

W. C. Ermler, D. Kalyon, R. Yazici, 2005 .

Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules

John M. Herbert, Walter C. Ermler, W. C. Ermler, 1998, Comput. Chem..

The effects of basis set quality and configuration mixing in ab initio calculations of the ionization potentials of the nitrogen molecule

A. D. McLean, W. C. Ermler, W. Ermler, 1980 .

Polyatomic, anharmonic, vibrational–rotational analysis. Application to accurate ab initio results for formaldehyde

W. C. Ermler, L. B. Harding, W. Ermler, 1985 .

The quartic force field of H2O determined by many‐body methods. II. Effects of triple excitations

S. J. Cole, W. C. Ermler, R. Bartlett, 1987 .

Electronic states and geometries of small Be clusters

W. C. Ermler, M. M. Marino, 1987 .

Nuclear corrections to molecular properties. IV. Theory for low‐lying vibrational states of polyatomic molecules with application to the water molecule near the Hartree‐Fock limit

W. C. Ermler, C. W. Kern, B. Krohn, 1974 .

Zero‐Point Vibrational Corrections to One‐Electron Properties of the Water Molecule in the Near‐Hartree—Fock Limit

W. C. Ermler, C. W. Kern, 1971 .

Electronic Structure of Molecules, Clusters and Surfaces Using Ab Initio Relativistic Effective Core and Core/Valence Polarization Potentials

W. C. Ermler, M. M. Marino, 1994 .

Ab initio study of the electronic spectrum of a Cs11O3 cluster

W. C. Ermler, Ping Wang, 1991 .

Work function of cesium-covered polycrystalline beryllium

W. C. Ermler, G. Tompa, W. Ermler, 1987 .

Ab initio relativistic effective potentials with spin‐orbit operators. VI. Fr through Pu

W. C. Ermler, P. A. Christiansen, W. Ermler, 1991 .

Ab initio cluster model study of polymer–metal interactions

W. C. Ermler, D. Kalyon, M. Akbulut, 1997 .

Ab initio calculations including relativistic effects for Ag2, Au2, AgAu, AgH, and AuH

W. C. Ermler, W. Ermler, R. Ross, 1985 .

Spin-orbit configuration-interaction study of valence and Rydberg states of LiBe

W. C. Ermler, M. M. Marino, V. Bondybey, 1992 .

Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions

B. Roostaei, Walter C. Ermler, W. C. Ermler, 2012, Comput. Phys. Commun..

The ground and excited states of C60M and C60M+ (M=O, F, K, Ca, Mn, Cs, Ba, La, Eu, U)

W. C. Ermler, A. Chang, W. Ermler, 1991 .

Ab initio study of AmCl(+): f-f spectroscopy and chemical binding.

W. C. Ermler, R. Shepard, A. Wagner, 2004, The Journal of chemical physics.

An ab initio study of the ionization potentials and f- f spectroscopy of europium atoms and ions

W. C. Ermler, R. Shepard, A. Wagner, 2002 .

An ab initio study of the f–f spectroscopy of americium +3

W. C. Ermler, R. Shepard, A. Wagner, 2002 .

Ab initio determination of americium ionization potentials

W. C. Ermler, R. Shepard, A. Wagner, 2000 .

Carbon molecule (C60) and its ions: electronic structure, ionization potentials, and excitation energies

W. C. Ermler, A. Chang, R. Pitzer, 1991 .

Spin-Orbit Coupling and Other Relativistic Effects in Atoms and Molecules

W. C. Ermler, P. A. Christiansen, R. Ross, 1988 .

Generally contracted valence–core/valence basis sets for use with relativistic effective core potentials and spin–orbit coupling operators

W. C. Ermler, J. Tilson, 2012 .

Full spin-orbit configuration interaction calculations on electronic states of LiBe

W. C. Ermler, V. Bondybey, C. W. Kern, 1991 .

Molecular orbital correlation diagrams for He2, He2+, N2, N2+, CO, and CO+

R. S. Mulliken, W. C. Ermler, A. C. Wahl, 1977 .

Nuclear corrections to molecular properties. V. Refinements in ab initio normal-coordinate potential energy and property surfaces for water and their effect on the vibrational analysis

W. C. Ermler, W. Ermler, B. Krohn, 1977 .

Spin–orbit configuration interaction study of spectral properties of PbO

W. C. Ermler, J. Tilson, Gerardo Ramirez, 2022, Journal of physics. Condensed matter : an Institute of Physics journal.

Theoretical study of GaAs surface passivation with Se

W. C. Ermler, C. Sandroff, W. Ermler, 1991 .

Numerical MC SCF and CI calculations of the ground-state potential energy curve of N2

W. C. Ermler, Chenhang Huang, 1985 .

$C_{60}$ AND $C_{60} M$ COMPLEXES; THEORETICAL TREATMENT OF ELECTRONIC STRUCTURE, IONIZATION POTENTIALS, AND EXCITATION ENERGIES

W. C. Ermler, A. Chang, R. Pitzer, 1991 .

Crystal Habit Modification of Vitamin C (L-Ascorbic Acid) due to Solvent Effects

W. C. Ermler, D. Kalyon, R. Yazici, 2004 .

CHAPTER V – HOMOPOLAR DIATOMIC MOLECULES

R. S. Mulliken, W. C. Ermler, 1977 .

Energies and orbital sizes for some Rydberg and valence states of the nitrogen molecule

R. S. Mulliken, W. C. Ermler, W. Ermler, 1976 .

Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis

Graham C. Haug, W. C. Ermler, H. Arman, 2019, ACS Catalysis.

Relativistic Effects in Chemistry Part A: Theory and Techniques By Krishnan Balasubramanian (Arizona State University). Wiley Interscience: New York. 1997. xiii + 301 pp. $145.00 (paperback $84.95). ISBN 0-471-30400-X.

W. C. Ermler, 1998 .

Diatomic molecules: results of ab initio calculations. [critical review]

R. S. Mulliken, W. C. Ermler, 1977 .

Ab initio models for Be81 and Be87 metal clusters

W. C. Ermler, W. Ermler, C. W. Kern, 1990 .

AB initio calculations on electronic states of be51 and be57 clusters

W. C. Ermler, C. W. Kern, R. Ross, 1987 .

Ab initio study of the layered semiconductor cluster Bi6I18

W. C. Ermler, M. M. Marino, M. Sawamura, 1989 .

CI potential energy curves for three states of RuO2

W. C. Ermler, W. Ermler, J. Tilson, 2011 .

Diatomic Molecules: Results of ab Initio Calculations

R. S. Mulliken, W. C. Ermler, W. Ermler, 1977 .

Abinitio effective core potentials including relativistic effects. V. SCF calculations with ω–ω coupling including results for Au2+, TlH, PbS, and PbSe

W. C. Ermler, K. Pitzer, Yoon Sup Lee, 1980 .

jj-Coupling-based atomic self-consistent-field calculations with relativistic effective core potentials and two-component spinors

Walter C. Ermler, W. C. Ermler, 2018, Comput. Phys. Commun..

Ab initio effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

W. C. Ermler, K. Pitzer, Yoon Sup Lee, 1977 .

AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions

W. C. Ermler, P. A. Christiansen, K. Pitzer, 1981 .

Nodeless Valence (Pseudo)spinors

Walter C. Ermler, Maria M. Marino, W. C. Ermler, 2001, J. Chem. Inf. Comput. Sci..

Relativistic Pseudopotentials and Nonlocal Effects

W. C. Ermler, M. M. Marino, W. Ermler, 1996 .

Ab initio calculations on electronic states of Be13

W. C. Ermler, W. Ermler, N. Winter, 1986 .

Ab initio rep-based relativistic core/valence polarization operator

W. C. Ermler, M. M. Marino, 1993 .

Massively parallel spin–orbit configuration interaction

W. C. Ermler, W. Ermler, J. Tilson, 2014, Theoretical Chemistry Accounts.

Ab initio calculations of potential energy curves of Hg2 and TlHg

W. C. Ermler, K. C. Celestino, 1984 .

CHAPTER IV – DIATOMIC HYDRIDES

R. S. Mulliken, W. C. Ermler, W. Ermler, 1977 .

CHAPTER II – ONE-ELECTRON MOs AS PROTOTYPES

R. S. Mulliken, W. C. Ermler, W. Ermler, 1977 .

Polyatomic surface fitting, vibrational-rotational analysis, expectation value and intensity program

W. C. Ermler, L. B. Harding, Hsiuchin C. Hsieh, 1988 .

Theoretical studies of atmospheric triatomic molecules: Accurate SCF vertical spectrum for valence, mixed character, and Rydberg states of CO2

W. C. Ermler, A. C. Wahl, W. Ermler, 1977 .

Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis of Potential Energy and Property Surfaces

W. C. Ermler, I. Shavitt, B. Rosenberg, 1985 .

Parallel spin-orbit coupled configuration interaction

Walter C. Ermler, Jeffrey L. Tilson, Russell M. Pitzer, 2000 .

AB INITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS. III. GROUND STATE AU2 CALCULATIONS

A. D. McLean, W. C. Ermler, K. Pitzer, 1979 .

Relativistic Dirac–Fock atom properties for Z=121 to Z=138

W. C. Ermler, J. Rehr, J. Kas, 2017 .

Configuration interaction calculations on the cyclic carbon clusters C8, C10, Pt@C8 and Pt@C10 and their anionic forms

W. C. Ermler, Douglas M. Dee, 2014 .

Erratum: Ab initio calculations of potential energy curves of Hg2 and TlHg [J. Chem. Phys. 81, 1872 (1984)]

W. C. Ermler, K. C. Celestino, 1985 .

An algorithm for the use of symmetry in molecular self-consistent-field calculations

W. C. Ermler, W. Ermler, N. Winter, 1973 .

Ab initio relativistic effective potentials with spin-orbit operators. VII. Am through element 118

W. C. Ermler, W. Ermler, B. Bursten, 1997 .