Morris Krauss

Morris Krauss's AcademicInfluence.com Rankings

Morris Krauss

Chemistry

#3016

World Rank

#3995

Historical Rank

Quantum Chemistry

#37

World Rank

#37

Historical Rank

Physical Chemistry

#379

World Rank

#428

Historical Rank

chemistry Degrees

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Chemistry

Morris Krauss's Degrees

PhD Chemistry University of California, Berkeley
Bachelors Chemistry University of California, Berkeley

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Morris Krauss's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms (1984) (1574)
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms (1992) (1561)
An effective fragment method for modeling solvent effects in quantum mechanical calculations (1996) (484)
The electronic structure of nitrogen dioxide. I. Multiconfiguration self‐consistent‐field calculation of the low‐lying electronic states (1975) (238)
Pseudonatural Orbitals as a Basis for the Superposition of Configurations. I. He2 (1966) (147)
Time‐Dependent Behavior of Activated Molecules. High‐Pressure Unimolecular Rate Constant and Mass Spectra (1966) (131)
Interaction Potential between Li and HF (1965) (128)
Interaction Energy Curves of LiHe and NaHe (X 2Σ+, A 2Π, B 2Σ+) and X 1Σ+ Ions (1971) (115)
Photoionization and Absorption Spectrum of Formaldehyde in the Vacuum Ultraviolet (1971) (111)
Predissociation of the Schumann-Runge bands of O2 (1974) (105)
Estimating Bounds on Collisional Relaxation Rates of Spin-Polarized 87Rb Atoms at Ultracold Temperatures (1996) (101)
Multiconfiguration self-consistent-field calculation of the dipole moment function of CO/X 1 sigma +/ (1974) (101)
Electronic structure of FeO and RuO (1985) (99)
Configuration‐Interaction Calculation of H3 and H2 (1965) (96)
Effective core potentials and accurate energy curves for Cs2 and other alkali diatomics (1990) (95)
Mass‐Spectrometric Study of Photoionization. III. Methane and Methane‐d4 (1965) (90)
Energy Surface and Generalized Oscillator Strength of the 1A (1969) (85)
Study of the ground state potential curve and dipole moment of OH by the method of optimized valence configurations (1974) (80)
Gaussian Correlation Functions: Two‐Electron Systems (1964) (79)
Excited electronic states of O2 (1973) (74)
Ionization and Dissociation of Hydrazoic Acid and Methyl Azide by Electron Impact (1958) (69)
Energy curves of CO−2 (1972) (68)
Hartree—Fock Approximation of CH4 and NH4+ (1963) (68)
Representation of Zn(II) complexes in polarizable molecular mechanics. Further refinements of the electrostatic and short‐range contributions. Comparisons with parallel ab initio computations (2005) (67)
Molecular-Orbital Calculation of the Shape Resonance in N 2 − (1970) (66)
The electronic structure of the ground and excited states of Mg+2 and Mg2 (1977) (65)
Dissociation of ribosomes induced by centrifugation: evidence for doubting conformational changes in ribosomes. (1971) (60)
Mass Spectrometric Study of Photoionization. X. Hydrogen Chloride and Methyl Halides. (1968) (59)
Quadrupole moment of CO, N2, and NO+ (1974) (59)
Bound‐State Calculation of Scattering Resonance Energies (1970) (58)
Electron scattering from NO and N2O below 10 eV (1974) (58)
Mass‐Spectrometric Study of Photoionization. II. H2, HD, and D2 (1965) (56)
Model calculation of the electronic structure and spectroscopy of Hg2 (1978) (54)
Born Inelastic Differential Cross Sections in H2 (1967) (52)
Reaction Mechanism of Chorismate Mutase Studied by the Combined Potentials of Quantum Mechanics and Molecular Mechanics (2002) (50)
Charge overlap effects in dispersion energies (1979) (49)
Some Aspects of the Coulomb Hole of the Ground State of H3 (1966) (47)
Collision-induced O1D2---1S0 emission near 5577 in argon (1976) (47)
Dynamics of proton transfer in bacteriorhodopsin. (2004) (46)
Collision‐induced dipoles of rare gas mixtures (1984) (46)
The electronic structure of rare gas halide excimers (1977) (45)
Mechanism for production of the Fourth Positive Band System of CO by electron impact on CO2 (1971) (45)
Electronic Structure of Some Diatomic Hydrides (1958) (43)
Hartree-Fock energy curves for X2Π and 2Σ+ states of HF+ (1971) (43)
Pseudonatural Orbitals as a Basis for the Superposition of Configurations. II. Energy Surface for Linear H3 (1968) (42)
The threshold region of the methane carbon K-absorption spectrum (1973) (42)
Electronic and geometric structures of Pt(NH3)22+, Pt(NH3)2Cl2, Pt(NH3)3X, and Pt(NH3)2XY (X, Y = H2O, OH-) (1985) (40)
Electronic states of Al2 (1984) (40)
Cation binding effect on hydrogen bonding (1985) (39)
The 5Σ g + states of N2 (1976) (39)
Electronic structure of the excited states and phenol fluorescence (1994) (38)
Minima in Generalized Oscillator Strengths: C2H4 (1969) (37)
Solvation and the excited states of formamide (1997) (37)
Electrical properties of nucleic acid bases (1989) (36)
Electronic Structure of CH2 and CH3 (1960) (35)
Metal substitution and the active site of carbonic anhydrase (1992) (35)
Calculation of the Geometrical Structure of Some AH n Molecules. (1964) (34)
On the interaction of O(1S) with O(3P) (1975) (34)
Electronic structure of the negative ion of HCl (1981) (34)
MC SCF calculations on the lowest triplet state of H2O (1973) (33)
Ab initio quantum chemical study of the cobalt d-d spectroscopy of several substituted zinc enzymes (1993) (33)
Active site ionicity and the mechanism of carbonic anhydrase (1991) (33)
Mono‐ and poly‐ligated complexes of Zn2+: An ab initio analysis of the metal–ligand interaction energy (1995) (32)
Transition moments for the B3Σ−u–X3Σ−g and 3Πu–X3Σ−g transitions in O2 (1976) (32)
Binding of Pt(NH3)32+ to nucleic acid bases (1986) (30)
Transphosphorylation catalyzed by ribonuclease A: computational study using ab initio effective fragment potentials (1995) (28)
The dispersion damping functions and interaction energy curves HeHe (1979) (27)
Interaction Energy Surfaces for Li(22S) and Li (22P) With H2. (1968) (27)
Dissociative Recombination E + CH^{+} (Χ^{1}Σ^{+}). (1973) (27)
An MD/QM Study of the Chorismate Mutase-Catalyzed Claisen Rearrangement Reaction (2001) (27)
AB initio effective spin—orbit operators for use in atomic and molecular structure calculations. Results for carbon and silicon (1982) (27)
COUPLED MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD METHOD FOR ATOMIC DIPOLE POLARIZABILITIES. I. THEORY AND APPLICATION TO CARBON. (1972) (27)
Ab initio calculations of the rotational barriers in formamide and acetamide: The effects of polarization functions and correlation (1986) (27)
Calculation of the Temperature Dependence for Absorption in CO2 in the 1750–1200 Å Region (1971) (26)
Acylation of β-Lactams by Class A β-Lactamase: An ab Initio Theoretical Study on the Effects of the Oxy-Anion Hole (1997) (26)
Formation of OH Through Inverse Predissociation (1971) (26)
Active site structure and mechanism of human glyoxalase I-an ab initio theoretical study. (2001) (26)
Interpretation of the Appearance Potentials of Secondary Ions (1961) (26)
The energy curve of XeF, X 2Σ+ (1976) (25)
Erratum: Gaussian Correlation Functions: Two‐Electron Systems (1965) (25)
Symmetry-Adapted Pair Correlations in O andO− (1972) (25)
The electronic structure and spectra of UO (1983) (24)
Spin−Orbit Configuration Interaction Calculation of the Potential Energy Curves of Iodine Oxide (2000) (24)
Electron impact energy loss spectra of the 12B2 ← X̃2A1 1 transition in N02 (1974) (23)
Binding and Hydrolysis of Ampicillin in the Active Site of a Zinc Lactamase (2003) (23)
CURRENT STATUS OF THE STATISTICAL THEORY OF MASS SPECTRA (1963) (23)
Abinitio effective spin‐orbit operators for use in atomic and molecular structure calculations. Results for CH, OH, SiH, CO+, CO, and SiO (1982) (22)
Gaussian wave functions for polyatomic molecules: integral formulas (1964) (21)
Is the vanadate anion an analog of the transition state of RNAse A (1992) (20)
A Discharge Flow-Photoionization Mass Spectrometric Study of the NO3(2A2') Radical: Photoionization Spectrum, Adiabatic Ionization Energy, and Ground State Symmetry (1994) (20)
Comparative electronic structure of a lanthanide and actinide diatomic oxide: Nd versus U (2003) (19)
Structure and Spectroscopy of Metallo-Lactamase Active Sites (1999) (19)
1 – Quasi-Equilibrium Theory of Mass Spectra (1963) (19)
The electronic structure and photodissociation of HCl (1982) (19)
Ab initio determination of the ground-state potential energy curve for Ar2 (1982) (19)
Inapplicability of the Born Exchange Scattering Amplitude for the He (11S→23S) Transition (1968) (18)
Absorption in the triatomic excimer, Xe2Cl (1982) (18)
Mass Spectra and the Chemical Species Produced by the Impact of Low Energy Electrons (1955) (18)
Dipole polarizabilities of Zn, Cd, and Hg (1S) (1979) (18)
Ab Initio Structure of the Active Site of Phosphotriesterase (2001) (17)
Pair Correlations in Closed‐Shell Systems (1964) (17)
Correlation Correction Study of CH, NH, and OH (1958) (17)
Apicophilicities of Substituted Oxyphosphoranes: [P(OH)4X, PO-(OH)3X] (1995) (17)
Structure of the First-Shell Active Site in Metallolactamase: Effect of Water Ligands (2001) (17)
ABSORPTION SPECTRA OF ETHYNYL, ETHENYL, AND PHENYL PEROXYL RADICALS (1995) (16)
Rare-gas interaction energy curves (1988) (16)
Analysis of protein metal binding selectivity in a cluster model (1990) (16)
Electronic structure and spectra of the peroxynitrite anion (1994) (15)
Relativistic effective potential SCF calculations of AgH and AuH (1985) (15)
Comparison of direct and through-water binding of platinum ammines to the phosphate anion (1988) (15)
Reaction field calculation of the spectral shifts of indole (1993) (15)
Dipole moments in rare gas interactions (1989) (15)
Dipole polarizabilities of the Group IIb atoms obtained from compact variational trial functions (1980) (15)
The Electronic Spectrum of the Prephenate Dianion. An Experimental and Theoretical (MD/QM) Comparison (2000) (15)
Electronic structure of UH, UF, and their ions (1983) (14)
Reinterpretation of the Spectra of Hydrated Co ++ : An ab Initio Study (1998) (14)
A theoretical investigation of the origins of the green and red spectra of Ca2 (1982) (14)
Multi-configuration self-consistent-field calculation of the dissociation energy and electronic structure of hydrogen fluoride (1974) (14)
Assignment of the spectra of protein radicals in cytochrome c peroxidase (1993) (14)
Vibrational Structure in the Ionization Efficiency Curves of Hydrogen and Deuterium Molecules (1957) (13)
Coordination Geometries of Zn(II) and Cd(II) in Phosphotriesterase: Influence of Water Molecules in the Active Site (2002) (13)
Ribonuclease A catalyzed transphosphorylation: An ab initio theoretical study (1995) (13)
A discharge-flow photoionization mass-spectrometric study of the BrO (X 2Π) radical. Photoionization spectrum and ionization energy (1993) (13)
A DISCHARGE FLOW-PHOTOIONIZATION MASS SPECTROMETRIC STUDY OF HOBR(X 1A') :PHOTOION YIELD SPECTRUM, IONIZATION ENERGY, AND THERMOCHEMISTRY (1994) (12)
Finite-field SCF calculations of the dipole polarisabilities of heavy atoms using relativistic effective potentials (1983) (12)
Interaction energy for open‐shell systems (1981) (12)
Theoretical studies of cis‐Pt(II)‐diammine binding to duplex DNA (1990) (12)
Electronic structure of diammine(ascorbato)platinum(II) and the trans influence on the ligand dissociation energy (1986) (11)
Alternative Decay Channels of a CO−Feshbach Resonance (1972) (11)
Role of the III(1/2) ‐II(1/2) transition in rare‐gas–halide kinetics (1979) (11)
Effective Fragment Potentials and Spectroscopy at Enzyme Active Sites (1995) (10)
Ion‐pair states of O2 (1975) (10)
Vanadate complex spectroscopy at the RNase A active site (1998) (10)
Cs cluster binding to a GaAs surface (1990) (10)
A Study of the Chemiluminescence of the Pb + O3 Reactions* (1976) (9)
Gas Phase Absorption Spectrum and Cross Sections of Vinylperoxy (C2H3O2) Radical (1997) (9)
Mutiple Ionization of Rare Gases by Electron Impact (1959) (9)
The dipole moment function of CO(a 3Π) (1975) (9)
Reversible proton transfer dynamics in bacteriorhodopsin (2004) (9)
Electronic spectra of the neutral radical and hydrogen atom and hydroxyl adducts of uracil (1993) (9)
Ab initio determination of the structure of the active site of a metalloenzyme: Metal substitution in phosphotriesterase using density functional methods (1999) (9)
Nonempirical analysis of nature of catalytic effects in ribonuclease A active site (2000) (9)
Binding of Pt(NH3)32+to Nucleic Acid Bases (1986) (8)
Effective Fragment Potentials and the Enzyme Active Site (2000) (8)
Photodissociation of HgBr, XΣ1/2 (1981) (8)
Calculation of disulfide neutral and anion molecular excitation energies (1992) (8)
Electronic spectra of H and OH adducts to benzene (1995) (8)
Variational calculation of dynamic polarizabilities (1977) (8)
Hydrogen bonding in Pt ammine complexes (1988) (8)
Polarizabilities of alkali clusters (1989) (8)
The 5Π u -5Σ g + transition in N2 (1979) (7)
Valence-Only Correlation in LiH and BeH+. (1968) (7)
Franck‐Condon Factors and the Shape of Ionization Efficiency Curves (1961) (7)
The electronic excited states of the H-bonded complex of the phenol cation and water (1994) (6)
The electronic structure and dipole moment function of PbO (X 1Σ (1981) (6)
Test of a Kinetics Scheme: Emission in H(2S) + NO(2Π). (1969) (6)
The binding of substituted cis‐Pt(II)‐diammines to duplex DNA (1990) (6)
Hydrolysis of cyclic phosphates by ribonuclease A: A computational study using a simplified ab initio quantum model (2003) (6)
Photodissociation of HgCl (1980) (6)
Collision‐induced I(2P1/2) emission in argon and xenon (1977) (6)
Level magnetizabilities of the alkaline metal atoms (2002) (5)
Potential Energy Surfaces for Air Triatomics. Volume I. Literature Review. (1975) (5)
Comparison of the electronic structure of the P-O and P-S bonds (1991) (5)
Electronic structure and radiative transitions of excimer systems (1979) (5)
Excitation of O2 1Δg by Electron Impact. (1972) (5)
Spin–orbit and dispersion energy effects in XeF (1982) (5)
Spectroscopy of 2-aminopurine: An MCSCF Study (1998) (4)
Excited states of the phenyl radical (1994) (4)
Energy curves and moments for PbHe and PbXe (1980) (4)
The Claisen Rearrangement of an Unusual Substrate in Chorismate Mutase (2001) (4)
Electronic structure and spectra of oxovanadium silicate (1998) (4)
Cation binding effect on imidazole tautomerism (1987) (3)
Kinetic isotope effects in the active site of B. subtilis chorismate mutase (2003) (3)
Cobalt spectroscopy and the structure of the active site of carbonic anhydrase (1992) (3)
Compendium of Ab Initio Calculations of Molecular Energies and Properties (2017) (3)
3 – Appearance Potential Data of Organic Molecules (1963) (3)
Use of Gaussian Orbitals for Atoms‐in‐Molecule Calculations (1961) (3)
Comment on “A study of HeI photoelectron spectroscopy on the electronic structure of the nitrate free radical NO3” [J. Chem. Phys. 106, 3003 (1997)] (1998) (3)
Anion binding to polar molecules (1991) (2)
Erratum: Ion‐pair states of O2 (1999) (2)
Vibrational and Electronic Oscillator Strengths of LiO. (1972) (2)
Ab initio structures of metalloenzyme active sites: Application to metalloglutathione transferase (2000) (2)
Valence Resonance States of N 2 - . (1973) (2)
Response to "Comment on 'Reinterpretation of the Spectra of Hydrated Co++: An Ab Initio Study'" (2000) (2)
Structure and Reaction in the Active Site of Mammalian Adenylyl Cyclase (2004) (1)
COLLISION-INDUCED DIPOLES OF RARE GAS MIXTURES (1984) (1)
Molecule formation by inverse predissociation (2011) (1)
Recent applications of the multiconfiguration self‐consistent field method to polarizabilities, excited states, van der waals forces, and triatomic surfaces (2009) (1)
Comparison of Direct and Through-Water Binding of Platinum Ammines to the Phosphate Anion. (1988) (1)
Some Intra‐Atomic Correlation Correction Studies (1960) (1)
TRANSITION MOMENTS FOR THE $X^{3}\Sigma^{-}_{g}$ - $B^{3}\Sigma^{-}_{u}$ AND $X^{3}\Sigma^{-}_{g}$ - $^{3}\Pi_{u}$ TRANSITIONS IN $O_{2}$ (1975) (0)
Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism (1999) (0)
QUANTUM CHEMISTRY OF $Mg_{2}$ GROUND AND EXCITED STATES (1975) (0)
Application of Quantum Chemistry to Atmospheric Chemistry. (1976) (0)
THE MASS SPECTRUM OF METHANE AND THE ENERGY LEVELS OF THE FRAGMENT IONS AND RADICALS (1955) (0)
SIMPLE MODELS OF THE RARE GAS HALIDES (1976) (0)
The Electronic Spectra of the H and OH Adducts of Cytosine | NIST (1997) (0)
Excitation of O 2 1 L1g by Electron Impact (1972) (0)
THE ELECTRONIC ENERGY LEVELS AND THE MASS SPECTRUM OF METHANE. Technical Report No. 4 (1954) (0)
Predissociation of the B State of O2. (1975) (0)
The third conference on computers in chemistry 23–26 June 1994, Wroclaw, Poland including the workshop on computational methods for large molecular systems (1995) (0)
PREDISSOCIATION OF THE $B^{3}\Sigma^{-}_{u}$ STATE OF $O_{2}$ (1975) (0)
VERTICAL AND ADIABATIC EXCITATION ENERGIES FOR $N_{2}O$ (1977) (0)
Analysis of NH spectrum (1976) (0)
ARGON OXIDE EXCIMER EMISSION NEAR 5577 \AA (1976) (0)
Acylation of β-Lactams by Class A β-Lactamase: Anab InitioTheoretical Study on the Effects of the Oxy-Anion HoleJ.Am.Chem.Soc.1997,119, 6423−6431 (1997) (0)
Energy Curves for Dissociative Excitation (1972) (0)
MULTICONFIGURATION SELF-CONSISTENT-FIELD CALCULATIONS OF DIATOMIC POTENTIAL CURVES AND ATOMIC POLARIZABILITIES (1972) (0)
Preface (2000) (0)
Application of quantum chemistry to atmospheric chemistry. Annual report, 1 October 1981-30 September 1982 (1982) (0)
SCF VERTICAL EXCITATION ENERGIES AND ADIABATIC STATE CORRELATION DIAGRAM FOR LINEAR $NO^{+}_{2}$ (1978) (0)
Spectroscopy of 2-aminopurine: An MCSCF Study | NIST (1998) (0)
Reversible Proton Transfer Dynamics in Bacteriorhodopsin | NIST (2004) (0)
Electronic and Geometrie Structures of Pt(NH3)22+, Pt(NH3)2Cl2, Pt(NH3)3X, and Pt(NH3)2XY (X, Y: H2O, OH-) (1986) (0)
Study of HeI Photoelectron Spectroscopy on the Electronic Structure of the Nitrate Free Radical NO3 | NIST (1998) (0)
OH FORMATION THROUGH INVERSE PREDISSOCIATION (1971) (0)
THE LOWEST TRIPLET STATE OF $H_{2}O$ (1973) (0)
Electronic Spectra of Solvated Divalent Cobalt Cations | NIST (1998) (0)
A theoretical model of metal binding sites in proteins. (1989) (0)
Cation Binding Effect on Hydrogen Bonding (studied for the imidazole dimer and the cations H+, Na+, Zn(OH)+and Zn2+. (1986) (0)
ELECTRONIC STRUCTURE OF FeO, RuO, FeH, AND RuH (1984) (0)
Molecular Dynamics and Quantum Chemical Study of Endonuclease V Catalytic Mechanism | NIST (1999) (0)
THE DIPOLE MOMENT AND ELECTRONIC STRUCTURE OF $CO (X^{1}\Sigma^{+})$ (1973) (0)
Applied quantum chemistry advanced laser development. Final progress report, 1 October 1978-30 September 1979 (1979) (0)
MCSCF STUDY OF THE LOW-LYING ELECTRONIC STATES OF $NO_{2}$ MCSCF (1974) (0)
Structure and Reactivity of the Phosphotriesterase Active Site (2002) (0)
Theoretical studies of electronic transition lasers. Annual report for fy 1979 (1979) (0)
Electron Impact Energy Loss Spectra of the 12B2 - XA1 Transition of NO2 | NIST (1974) (0)
Molecule formation by inverse predissociation. [in interstellar space] (1973) (0)
Collision-induced I(/sup 2/P/sub 1///sub 2/) emission in argon and xenon (1977) (0)
Theoretical studies of electronic transition lasers (1979) (0)
SPIN-ORBIT COUPLING IN THE HYDROXYL RADICAL, OH (1982) (0)

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