C. S. Ewig

发表

On the use of quantum energy surfaces in the derivation of molecular force fields

Arnold T. Hagler, A. Hagler, C. S. Ewig, 1994 .

A theoretical study of core and valence ionization in ClF

C. S. Ewig, M. Banna, A. Sur, 1981 .

Ab initio computation of silicon-29 nuclear magnetic resonance chemical shifts for a range of representative compounds

J. R. Wazer, C. S. Ewig, R. Ditchfield, 1989 .

Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements

J. R. Wazer, B. A. Hess, C. S. Ewig, 1990 .

Ab Initio computed molecular structures and energies of the conformers of glucose

C. S. Ewig, P. Polavarapu, 1992 .

Solution-Phase Conformations of N-Acetyl-N‘-methyl-l-alaninamide from Vibrational Raman Optical Activity

K. Jalkanen, L. Barron, L. Hecht, 1996 .

The ab initio structure of O-methyl methylphosphonofluoridate☆

J. R. Wazer, C. S. Ewig, 1985 .

Atomic and ionic core binding energies of selected levels in the alkaline earths from x‐ray photoelectron spectroscopy and Dirac–Fock calculations

D. C. Frost, C. S. Ewig, M. Banna, 1982 .

Core binding energies of the gaseous elements: the Sb3d levels of Sb4 from x-ray photoelectron spectroscopy

D. C. Frost, C. S. Ewig, M. Banna, 1981 .

The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory

B. Delley, C. Freeman, C. S. Ewig, 1998 .

The desorption of excited atoms by photon bombardment of alkali halide crystals

R. G. Albridge, C. S. Ewig, N. Tolk, 1993 .

New Mechanism for the Desorption of Excited Atoms by Photon Bombardment of Alkali Halide Crystals

R. G. Albridge, C. S. Ewig, A. Barnes, 1993 .

Pseudopotential SCF–MO studies of hypervalent compounds. II. XeF+5 and XeF6

J. R. Wazer, C. S. Ewig, L. Bartell, 1980 .

Molecular pseudopotential calculations on transition-metal complexes: Ni(CO)4, Pd(CO)4, and Pt(CO)4

R. Osman, J. R. Wazer, C. S. Ewig, 1976 .

Dirac-Hartree-Fock theory and computational procedure for molecules

C. S. Ewig, S. N. Datta, 1982 .

Application of effective potentials to relativistic hartree—fock calculations

J. R. Wazer, C. S. Ewig, S. N. Datta, 1978 .

AB INITIO STUDIES OF LIPID MODEL SPECIES. II: CONFORMATIONAL ANALYSIS OF INOSITOLS

A. Hagler, T. Stouch, C. Liang, 1994 .

On the core binding energies of ions: The 3d levels of I - and Cs +

C. S. Ewig, M. Banna, A. Sur, 1981 .

Relativistic core binding energies of selected atoms: Comparison with experiment and other calculations

C. S. Ewig, M. Banna, R. J. Key, 1981 .

Ab initio structures of phosphorus acids and esters. 1. Phosphinic, phosphonic, and phosphoric acids

J. R. Wazer, C. S. Ewig, 1985 .

Dependence of the CH3SiH3 barrier to internal rotation on vibrational coordinates: Testing of models and effect of vibrations on the observed barrier height

B. Kirtman, C. S. Ewig, W. E. Palke, 1974 .

A pseudopotential SCF‐MO study of Te 42+

C. S. Ewig, L. Bartell, Michael J. Rothman, 1980 .

Conformations of tartaric acid and its esters

C. S. Ewig, P. Polavarapu, T. Chandramouly, 1987 .

Conformations of Tartaric Acid and Its Esters.

C. S. Ewig, P. Polavarapu, T. Chandramouly, 1988 .

On the Determination of Barriers to Internal Rotation

D. O. Harris, C. S. Ewig, 1970 .

An ab initio study of the structure and bonding of pralidoxime and its conjugate base

J. R. Wazer, C. S. Ewig, 1988 .

An ab initio study of the cyclobutadiene dianion and dication

L. J. Schaad, B. A. Hess, C. S. Ewig, 1985 .

Ab initio studies on calicene

L. J. Schaad, C. S. Ewig, B. Hess, 1983 .

Abinitio study of CN− impurity centers in alkali halides: Lattice stabilization of excited electronic states

C. S. Ewig, J. Tellinghuisen, 1989 .

Vibrational properties of the peptide group: achiral and chiral conformers of N-methylacetamide

C. S. Ewig, P. Polavarapu, Z. Deng, 1994 .

Ab initio studies of lipid model species. 1. Dimethyl phosphate and methyl propyl phosphate anions

Terry R. Stouch, Arnold T. Hagler, Congxin Liang, 1993 .

The structure of molecular effective potentials in compounds of heavy elements, with application to I2

R. Osman, J. R. Wazer, C. S. Ewig, 1977 .

On pseudopotential and effective‐potential SCF theory and its application to compounds of heavy elements

J. R. Wazer, C. S. Ewig, 1975 .

Force field studies of cholesterol and cholesteryl acetate crystals and cholesterol–cholesterol intermolecular interactions

Terry R. Stouch, Arnold T. Hagler, Jörg-Rüdiger Hill, 1995, J. Comput. Chem..

Derivation of class II force fields. I. Methodology and quantum force field for the alkyl functional group and alkane molecules

Ming-Jing Hwang, Arnold T. Hagler, Marvin Waldman, 1994, J. Comput. Chem..

Theoretical vibrational spectra of the dideuteriocyclobutadienes

L. J. Schaad, B. A. Hess, C. S. Ewig, 1982 .

Calculated infrared and Raman spectra of the 1Ag ground states of rectangular cyclobutadiene and tetradeuteriocyclobutadiene

L. J. Schaad, B. A. Hess, C. S. Ewig, 1979 .

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra

L. J. Schaad, C. S. Ewig, D. Michalska, 1988 .

Ab initio studies of molecular anions stabilized in point-charge lattices: Excited electronic states of OH−

C. S. Ewig, J. Tellinghuisen, 1990 .

Ab initio study of the electronic states of O−2 in vacuo and in simulated ionic solids

C. S. Ewig, J. Tellinghuisen, 1991 .

Barriers to internal rotation obtained by pseudopotential calculations

J. R. Wazer, C. S. Ewig, 1976 .

Application of the Energy Minimization Method to a Search for the Transition State for the H2 + D2 Exchange Reaction

J. R. Wazer, C. S. Ewig, Michael J. Rothman, 1981 .

Perturbative corrections to basis incompleteness in molecular SCF calculations

C. S. Ewig, L. Smentek-Mielczarek, B. Andes Hess, 1989 .

The geometric and electronic structures of I3− and I5− from effective-potential calculations

J. R. Wazer, C. S. Ewig, S. N. Datta, 1978 .

Theory of multicenter partitioning of molecular energies

C. S. Ewig, 1990 .

The calculation of infrared intensities

L. J. Schaad, B. A. Hess, C. S. Ewig, 1985 .

Effect of vibrations on the internal rotation barrier in ethane

B. Kirtman, C. S. Ewig, W. E. Palke, 1976 .

Pseudopotential SCF method for valence-only molecular calculations

J. R. Wazer, C. S. Ewig, P. Coffey, 1975 .

Matrix solution of periodic mathieu equations

D. O. Harris, C. S. Ewig, 1973 .

Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds

Ming-Jing Hwang, Haiying Li, Arnold T. Hagler, 2001, J. Comput. Chem..

Electronic structure of cyclopentadienylthallium(I)

R. Osman, J. R. Wazer, C. S. Ewig, 1977 .

Ab initio F-center electron topology in LiF

M. Mendenhall, C. S. Ewig, J. Tellinghuisen, 1992 .

An ab initio procedure for deriving atomic polarizability tensors in molecules

C. S. Ewig, J. Maple, Jon R. Maple, 2001 .

An ab initio SCF study of the structure and vibrational spectrum of thiirene

L. J. Schaad, B. A. Hess, C. S. Ewig, 1980 .

Derivation of Class II Force Fields. 7. Nonbonded Force Field Parameters for Organic Compounds

Arnold T. Hagler, Thomas S. Thacher, Carl S. Ewig, 1999 .

Accurate core binding energies of ions from Dirac-Fock calculations combined with experimental atomic binding energies

C. S. Ewig, M. Banna, R. J. Key, 1982 .

The ab initio structures of phosphorus acids and esters. 2. Methyl phosphinate, dimethyl phosphonate, and trimethyl phosphate

J. R. Wazer, C. S. Ewig, 1986 .

Derivation of Class II Force Fields. 4. van der Waals Parameters of Alkali Metal Cations and Halide Anions

Ming-Jing Hwang, Arnold T. Hagler, Marvin Waldman, 1997 .