W. Ermler

发表

Ab initio cluster model study of polymer–metal interactions

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

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

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

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

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

CHAPTER IV – DIATOMIC HYDRIDES

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

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

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

Relativistic Effects in Chemical Systems

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

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 .

Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

M. M. Marino, W. Ermler, 2006 .

Properties of the benzene molecule near the Hartree‐Fock limit

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

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

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

Ab initio determination of americium ionization potentials

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

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

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

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

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

CI potential energy curves for three states of RuO2

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

CHAPTER III – TWO- TO FOUR-ELECTRON SYSTEMS

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

Diatomic Molecules: Results of ab Initio Calculations

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

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.

Ab initio calculations on electronic states of Be13

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

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 .

Massively parallel spin–orbit configuration interaction

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

Work function of cesium-covered polycrystalline beryllium

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

Ab initio vibrational transition dipole moments and intensities of formaldehyde

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

Ab initio study of hydrogen adsorption on Be (0001)

M. M. Marino, W. Ermler, 1991 .

Ab initio study of the effects of cesium, hydrogen and oxygen adsorption on the work function of beryllium

M. M. Marino, W. Ermler, 1991 .

Theoretical study of GaAs surface passivation with Se

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

Ab initio models for Be81 and Be87 metal clusters

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

Ab initio study of the layered semiconductor cluster Bi6I18

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

Effects of hydrogen and of cesium adsorption on a beryllium surface: A theoretical and experimental study

M. M. Marino, G. Tompa, W. Ermler, 1989 .

CHAPTER II – ONE-ELECTRON MOs AS PROTOTYPES

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

CHAPTER VI – HETEROPOLAR DIATOMIC MOLECULES

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

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

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

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 .

Relativistic Pseudopotentials and Nonlocal Effects

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

Comment on “comparison of the widely used HF pseudo-potentials: MH+ (M = Fe, Ru, Os)”

H. Stoll, M. Dolg, D. Andrae, 1994 .

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 .

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 .

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

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

Theoretical studies of atmospheric triatomic molecules. Ab initio characterization of Rydberg series in CO2

W. Ermler, W. England, 1981 .

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 .

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

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

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 .

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

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

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 .