Morris Krauss
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Morris Krausschemistry Degrees
Chemistry
#3016
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#3995
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Quantum Chemistry
#37
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#37
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Physical Chemistry
#379
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Chemistry
Morris Krauss's Degrees
- PhD Chemistry University of California, Berkeley
- Bachelors Chemistry University of California, Berkeley
Why Is Morris Krauss Influential?
(Suggest an Edit or Addition)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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