M. Krauss

发表

Ab initio determination of the structure of the active site of a metalloenzyme: Metal substitution in phosphotriesterase using density functional methods

S. Kafafi, M. Krauss, 1999 .

Coordination Geometries of Zn(II) and Cd(II) in Phosphotriesterase: Influence of Water Molecules in the Active Site

M. Krauss, L. Olsen, J. Antony, 2002 .

An effective fragment method for modeling solvent effects in quantum mechanical calculations

Mark S. Gordon, P. N. Day, Paul N. Day, 1996 .

Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms

Harold Basch, W. J. Stevens, Paul G. Jasien, 1992 .

Electronic structure of FeO and RuO

W. J. Stevens, M. Krauss, 1985 .

Electronic structure and radiative transitions of excimer systems

M. Krauss, F. Mies, 1979 .

Reaction field calculation of the spectral shifts of indole

D. R. Garmer, C. Chabalowski, M. Krauss, 1993 .

Quadrupole moment of CO, N2, and NO+

M. Krauss, F. Billingsley, 1974 .

Acylation of β-Lactams by Class A β-Lactamase: An ab Initio Theoretical Study on the Effects of the Oxy-Anion Hole

W. J. Stevens, M. Krauss, B. D. Wladkowski, 1997 .

Predissociation of the Schumann-Runge bands of O2

M. Krauss, P. Julienne, 1974 .

Comparison of direct and through-water binding of platinum ammines to the phosphate anion

M. Krauss, H. Basch, K. Miller, 1988 .

Estimating Bounds on Collisional Relaxation Rates of Spin-Polarized 87Rb Atoms at Ultracold Temperatures

M. Krauss, Carl J. Williams, P. Julienne, 1996, Journal of research of the National Institute of Standards and Technology.

The dipole moment function of CO(a 3Π)

D. Neumann, M. Krauss, 1975 .

Effective core potentials and accurate energy curves for Cs2 and other alkali diatomics

W. J. Stevens, M. Krauss, 1990 .

Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3

M. Krauss, C. Edmiston, 1968 .

The threshold region of the methane carbon K-absorption spectrum

M. Krauss, P. Bagus, R. Lavilla, 1973 .

Electronic structure of the excited states and phenol fluorescence

H. F. Hameka, M. Krauss, J. Jensen, 1994 .

3 – Appearance Potential Data of Organic Molecules

M. Krauss, V. H. Dibeler, 1963 .

1 – Quasi-Equilibrium Theory of Mass Spectra

M. Krauss, H. Rosenstock, 1963 .

Electronic structure and spectra of the peroxynitrite anion

M. Krauss, 1994 .

Spin−Orbit Configuration Interaction Calculation of the Potential Energy Curves of Iodine Oxide

M. Krauss, A. B. Alekseyev, H. Liebermann, 2000 .

The Electronic Spectrum of the Prephenate Dianion. An Experimental and Theoretical (MD/QM) Comparison

A. Roitberg, M. Krauss, M. Holden, 2000 .

Electrical properties of nucleic acid bases

W. J. Stevens, D. R. Garmer, M. Krauss, 1989 .

Role of the III(1/2) ‐II(1/2) transition in rare‐gas–halide kinetics

M. Krauss, P. Julienne, 1979 .

MC SCF calculations on the lowest triplet state of H2O

A. C. Wahl, R. Hosteny, M. Krauss, 1973 .

Energy Surface and Generalized Oscillator Strength of the 1A

M. Krauss, K. J. Miller, S. Mielczarek, 1969 .

Photoionization and Absorption Spectrum of Formaldehyde in the Vacuum Ultraviolet

D. Neumann, M. Krauss, J. Mentall, 1971 .

Bound‐State Calculation of Scattering Resonance Energies

M. Krauss, A. Weiss, 1970 .

Time‐Dependent Behavior of Activated Molecules. High‐Pressure Unimolecular Rate Constant and Mass Spectra

M. Krauss, F. Mies, 1966 .

Mass‐Spectrometric Study of Photoionization. II. H2, HD, and D2

M. Krauss, V. H. Dibeler, R. Reese, 1965 .

Electron impact energy loss spectra of the 12B2 ← X̃2A1 1 transition in N02

R. Celotta, C. Kuyatt, M. Krauss, 1974 .

Multiconfiguration self-consistent-field calculation of the dipole moment function of CO/X 1 sigma +/

M. Krauss, F. Billingsley, 1974 .

Electronic Structure of CH2 and CH3

M. Krauss, A. Padgett, 1960 .

Recent applications of the multiconfiguration self‐consistent field method to polarizabilities, excited states, van der waals forces, and triatomic surfaces

A. C. Wahl, M. Krauss, A. Karo, 2009 .

Collision-induced O1D2---1S0 emission near 5577 in argon

W. J. Stevens, M. Krauss, P. Julienne, 1976 .

Electronic structure of the negative ion of HCl

W. J. Stevens, M. Krauss, 1981 .

Calculation of the Temperature Dependence for Absorption in CO2 in the 1750–1200 Å Region

D. Neumann, M. Krauss, P. Julienne, 1971 .

Transition moments for the B3Σ−u–X3Σ−g and 3Πu–X3Σ−g transitions in O2

D. Neumann, M. Krauss, P. Julienne, 1976 .

Hartree—Fock Approximation of CH4 and NH4+

M. Krauss, 1963 .

Interaction Potential between Li and HF

W. Lester, M. Krauss, 1965 .

Calculation of the Geometrical Structure of Some AH n Molecules.

M. Krauss, 1964, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

Hartree-Fock energy curves for X2Π and 2Σ+ states of HF+

A. C. Wahl, M. Krauss, P. Julienne, 1971 .

Symmetry-Adapted Pair Correlations in O andO−

M. Krauss, A. Weiss, M. Marchetti, 1972 .

Dynamics of proton transfer in bacteriorhodopsin.

M. Krauss, Yong‐Sok Lee, 2004, Journal of the American Chemical Society.

Cation binding effect on hydrogen bonding

W. J. Stevens, M. Krauss, H. Basch, 1985 .

Apicophilicities of Substituted Oxyphosphoranes: [P(OH)4X, PO-(OH)3X]

W. J. Stevens, M. Krauss, B. D. Wladkowski, 1995 .

Cation binding effect on imidazole tautomerism

W. J. Stevens, M. Krauss, H. Basch, 1987 .

Dissociative Recombination E + CH^{+} (Χ^{1}Σ^{+}).

M. Krauss, P. S. Jlienne, 1973 .

Dissociation of ribosomes induced by centrifugation: evidence for doubting conformational changes in ribosomes.

M. Krauss, A. Infante, 1971, Biochimica et biophysica acta.

The energy curve of XeF, X 2Σ+

M. Krauss, B. Liu, 1976 .

Mass‐Spectrometric Study of Photoionization. III. Methane and Methane‐d4

M. Krauss, V. H. Dibeler, R. Reese, 1965 .

CURRENT STATUS OF THE STATISTICAL THEORY OF MASS SPECTRA

M. Krauss, H. Rosenstock, 1963 .

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms

Harold Basch, W. J. Stevens, M. Krauss, 1984 .

Vanadate complex spectroscopy at the RNase A active site

M. Krauss, B. D. Wladkowski, 1998 .

Structure and Spectroscopy of Metallo-Lactamase Active Sites

Hillary S. R. Gilson, M. Krauss, H. Gilson, 1999 .

The dispersion damping functions and interaction energy curves HeHe

W. J. Stevens, D. Neumann, M. Krauss, 1979 .

Charge overlap effects in dispersion energies

D. Neumann, M. Krauss, 1979 .

Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U

W. J. Stevens, M. Krauss, 2003 .

Electronic structure of UH, UF, and their ions

W. J. Stevens, M. Krauss, 1983 .

Comparison of the electronic structure of the P-O and P-S bonds

W. J. Stevens, M. Krauss, H. Basch, 1991 .

Hydrolysis of cyclic phosphates by ribonuclease A: A computational study using a simplified ab initio quantum model

Brian D. Wladkowski, Paul Ostazeski, Sarah Chenoweth, 2003, J. Comput. Chem..

Solvation and the excited states of formamide

M. Krauss, S. P. Webb, S. Webb, 1997 .

Excited electronic states of O2

W. T. Zemke, A. C. Wahl, D. Neumann, 1973 .

Binding of Pt(NH3)32+ to nucleic acid bases

W. J. Stevens, M. Krauss, H. Basch, 1986 .

Theoretical studies of cis‐Pt(II)‐diammine binding to duplex DNA

M. Krauss, H. Basch, R. Hinde, 1990, Biopolymers.

Hydrogen bonding in Pt ammine complexes

M. Krauss, H. Basch, K. J. Miller, 1988 .

Electronic spectra of H and OH adducts to benzene

R. Osman, M. Krauss, 1995 .

Correlation Correction Study of CH, NH, and OH

M. Krauss, J. Wehner, 1958 .

Ionization and Dissociation of Hydrazoic Acid and Methyl Azide by Electron Impact

M. Krauss, J. L. Franklin, V. H. Dibeler, 1958 .

A Study of the Chemiluminescence of the Pb + O3 Reactions*

M. Kurylo, M. Krauss, W. Braun, 1976, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

Configuration‐Interaction Calculation of H3 and H2

M. Krauss, C. Edmiston, 1965 .

The electronic excited states of the H-bonded complex of the phenol cation and water

M. Krauss, 1994 .

Effective Fragment Potentials and Spectroscopy at Enzyme Active Sites

Morris Krauss, M. Krauss, 1995, Comput. Chem..

Assignment of the spectra of protein radicals in cytochrome c peroxidase

D. R. Garmer, M. Krauss, 1993 .

Calculation of disulfide neutral and anion molecular excitation energies

M. Krauss, S. Roszak, 1992 .

Interpretation of the Appearance Potentials of Secondary Ions

M. Krauss, M. Wallenstein, 1961 .

Mass Spectra and the Chemical Species Produced by the Impact of Low Energy Electrons

H. Eyring, M. Krauss, A. L. Wahrhaftig, 1955 .

Excited states of the phenyl radical

M. Krauss, S. Roszak, 1994 .

Interaction Energy Surfaces for Li(22S) and Li (22P) With H2.

M. Krauss, 1968, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

Energy curves of CO−2

D. Neumann, M. Krauss, 1972 .

The electronic structure of nitrogen dioxide. I. Multiconfiguration self‐consistent‐field calculation of the low‐lying electronic states

R. P. Hosteny, Gregory D. Gillispie, A. C. Wahl, 1975 .

Test of a Kinetics Scheme: Emission in H(2S) + NO(2Π).

M. Krauss, 1969, Journal of Research of the National Bureau of Standards Section A Physics and Chemistry.

Some Aspects of the Coulomb Hole of the Ground State of H3

W. Lester, M. Krauss, 1966 .

Electron scattering from NO and N2O below 10 eV

I. Lazzizzera, C. Kuyatt, M. Krauss, 1974 .

Molecular-Orbital Calculation of the Shape Resonance in N 2 −

M. Krauss, F. Mies, 1970 .

Spin–orbit and dispersion energy effects in XeF

W. J. Stevens, M. Krauss, P. Julienne, 1982 .

Interaction Energy Curves of LiHe and NaHe (X 2Σ+, A 2Π, B 2Σ+) and X 1Σ+ Ions

A. C. Wahl, M. Krauss, P. Maldonado, 1971 .

Response to "Comment on 'Reinterpretation of the Spectra of Hydrated Co++: An Ab Initio Study'"

M. Krauss, H. Gilson, 2000 .

Reinterpretation of the Spectra of Hydrated Co ++ : An ab Initio Study

M. Krauss, Hillary S. R. Gilson and, 1998 .

Ab initio calculations of the rotational barriers in formamide and acetamide: The effects of polarization functions and correlation

W. J. Stevens, M. Krauss, P. Jasien, 1986 .

Vibrational Structure in the Ionization Efficiency Curves of Hydrogen and Deuterium Molecules

M. Krauss, A. Kropf, 1957 .

Absorption in the triatomic excimer, Xe2Cl

W. J. Stevens, M. Krauss, 1982 .

The electronic structure and photodissociation of HCl

W. J. Stevens, M. Krauss, 1982 .

The electronic structure of the ground and excited states of Mg+2 and Mg2

W. J. Stevens, M. Krauss, 1977 .

The electronic structure of rare gas halide excimers

M. Krauss, 1977 .

Excitation of O2 1Δg by Electron Impact.

M. Krauss, P. Julienne, 1972, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

Born Inelastic Differential Cross Sections in H2

M. Krauss, K. J. Miller, 1967 .

Rare-gas interaction energy curves

M. Krauss, D. D. Konowalow, R. Regan, 1988 .

Electronic states of Al2

Harold Basch, W. J. Stevens, M. Krauss, 1984 .

Potential Energy Surfaces for Air Triatomics. Volume I. Literature Review.

D. G. Hopper, P. J. Fortune, A. C. Wahl, 1975 .

Collision‐induced dipoles of rare gas mixtures

M. Krauss, L. Frommhold, G. Birnbaum, 1984 .

The 5Σ g + states of N2

M. Krauss, D. Neumann, 1976 .

Dipole moments in rare gas interactions

M. Krauss, B. Guillot, 1989 .

Franck‐Condon Factors and the Shape of Ionization Efficiency Curves

M. Krauss, M. Wacks, 1961 .

Gaussian Correlation Functions: Two‐Electron Systems

W. Lester, M. Krauss, 1964 .

Interaction energy for open‐shell systems

D. Neumann, M. Krauss, 1981 .

Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short‐range contributions. Comparisons with parallel ab initio computations

Nohad Gresh, Jean-Philip Piquemal, Morris Krauss, 2005, J. Comput. Chem..

Some Intra‐Atomic Correlation Correction Studies

B. Ransil, M. Krauss, 1960 .

Mechanism for production of the Fourth Positive Band System of CO by electron impact on CO2

D. Neumann, C. Kuyatt, M. Krauss, 1971 .

Cs cluster binding to a GaAs surface

W. J. Stevens, M. Krauss, 1990 .

Model calculation of the electronic structure and spectroscopy of Hg2

W. J. Stevens, M. Krauss, F. Mies, 1978 .

The 5Π u -5Σ g + transition in N2

M. Krauss, D. Neumann, 1979 .

Inapplicability of the Born Exchange Scattering Amplitude for the He (11S→23S) Transition

M. Krauss, K. J. Miller, 1968 .

Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2

M. Krauss, C. Edmiston, 1966 .

Nonempirical analysis of nature of catalytic effects in ribonuclease A active site

M. Krauss, W. Sokalski, Morris Krauss, 2000, J. Comput. Chem..

Polarizabilities of alkali clusters

W. J. Stevens, M. Krauss, 1989 .

ABSORPTION SPECTRA OF ETHYNYL, ETHENYL, AND PHENYL PEROXYL RADICALS

R. Osman, M. Krauss, 1995 .

The electronic structure and dipole moment function of PbO (X 1Σ

W. J. Stevens, M. Krauss, H. Basch, 1981 .

Valence-Only Correlation in LiH and BeH+.

W. A. Sanders, M. Krauss, 1968, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

Analysis of protein metal binding selectivity in a cluster model

W. J. Stevens, M. Krauss, 1990 .

Mono‐ and poly‐ligated complexes of Zn2+: An ab initio analysis of the metal–ligand interaction energy

Nohad Gresh, Morris Krauss, Walter J. Stewens, 1995, J. Comput. Chem..

Collision‐induced I(2P1/2) emission in argon and xenon

M. Krauss, P. Julienne, 1977 .

Energy curves and moments for PbHe and PbXe

M. Krauss, H. Basch, P. Julienne, 1980 .

Electronic Structure of Some Diatomic Hydrides

M. Krauss, 1958 .

Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride

D. Neumann, M. Krauss, 1974 .

Mass Spectrometric Study of Photoionization. X. Hydrogen Chloride and Methyl Halides.

M. Krauss, James A. Walker, V. H. Dibeler, 1968, Journal of research of the National Bureau of Standards. Section A, Physics and chemistry.

On the interaction of O(1S) with O(3P)

D. Neumann, M. Krauss, 1975 .

Gaussian wave functions for polyatomic molecules: integral formulas

M. Krauss, 1964 .

AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon

W. J. Stevens, M. Krauss, Walter J. Stevens, 1982 .

Reversible proton transfer dynamics in bacteriorhodopsin

M. Krauss, Yong‐Sok Lee, 2004 .

Ab Initio Structure of the Active Site of Phosphotriesterase

M. Krauss, M. Krauss, 2001, J. Chem. Inf. Comput. Sci..

Ab initio structures of metalloenzyme active sites: Application to metalloglutathione transferase

M. Krauss, 2000 .

Metal substitution and the active site of carbonic anhydrase

D. R. Garmer, M. Krauss, M. Krauss, 1992 .

Abinitio effective spin‐orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO

W. J. Stevens, M. Krauss, 1982 .

Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations

W. J. Stevens, A. C. Wahl, M. Krauss, 1974 .

Finite-field SCF calculations of the dipole polarisabilities of heavy atoms using relativistic effective potentials

W. J. Stevens, M. Krauss, 1983 .

The electronic structure and spectra of UO

W. J. Stevens, M. Krauss, 1983 .

A theoretical investigation of the origins of the green and red spectra of Ca2

W. J. Stevens, M. Krauss, M. Rosenkrantz, 1982 .

A DISCHARGE FLOW-PHOTOIONIZATION MASS SPECTROMETRIC STUDY OF HOBR(X 1A') :PHOTOION YIELD SPECTRUM, IONIZATION ENERGY, AND THERMOCHEMISTRY

P. Monks, M. Krauss, L. Stief, 1994 .

A discharge-flow photoionization mass-spectrometric study of the BrO (X 2Π) radical. Photoionization spectrum and ionization energy

P. Monks, M. Krauss, L. Stief, 1993 .

Is the vanadate anion an analog of the transition state of RNAse A

M. Krauss, H. Basch, 1992 .

Reaction Mechanism of Chorismate Mutase Studied by the Combined Potentials of Quantum Mechanics and Molecular Mechanics

Bernard R. Brooks, Sharon E. Worthington, B. Brooks, 2002 .

An MD/QM Study of the Chorismate Mutase-Catalyzed Claisen Rearrangement Reaction

M. Krauss, S. Worthington, A. E. Roitberg, 2001 .

Electronic structure and spectra of oxovanadium silicate

M. Krauss, 1998 .

Ab initio quantum chemical study of the cobalt d-d spectroscopy of several substituted zinc enzymes

David R. Garmer, D. R. Garmer, M. Krauss, 1993 .

COUPLED MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD METHOD FOR ATOMIC DIPOLE POLARIZABILITIES. I. THEORY AND APPLICATION TO CARBON.

M. Krauss, F. Billingsley, 1972 .

Molecule formation by inverse predissociation

M. Krauss, P. Julienne, 2011 .

Pair Correlations in Closed‐Shell Systems

M. Krauss, A. Weiss, 1964 .

Minima in Generalized Oscillator Strengths: C2H4

M. Krauss, S. Mielczarek, 1969 .

Dipole polarizabilities of the Group IIb atoms obtained from compact variational trial functions

W. J. Stevens, M. Krauss, D. D. Konowalow, 1980 .

Dipole polarizabilities of Zn, Cd, and Hg (1S)

W. J. Stevens, M. Krauss, D. D. Konowalow, 1979 .

Cobalt spectroscopy and the structure of the active site of carbonic anhydrase

D. R. Garmer, M. Krauss, 1992 .

Active site ionicity and the mechanism of carbonic anhydrase

D. R. Garmer, M. Krauss, 1991 .

Active site structure and mechanism of human glyoxalase I-an ab initio theoretical study.

M. Krauss, U. Richter, 2001, Journal of the American Chemical Society.

Ab initio determination of the ground-state potential energy curve for Ar2

W. J. Stevens, M. Krauss, 1982 .

Level magnetizabilities of the alkaline metal atoms

M. Krauss, M. Hofacker, A. Stifter, 2002 .

Transphosphorylation catalyzed by ribonuclease A: computational study using ab initio effective fragment potentials

Brian D. Wladkowski, W. J. Stevens, M. Krauss, 1995 .

Formation of OH Through Inverse Predissociation

M. Krauss, P. Julienne, B. Donn, 1971 .

Relativistic effective potential SCF calculations of AgH and AuH

W. J. Stevens, M. Krauss, H. Basch, 1985 .

Ribonuclease A catalyzed transphosphorylation: An ab initio theoretical study

W. J. Stevens, M. Krauss, B. D. Wladkowski, 1995 .