Harold Basch
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Professor of Chemistry
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Chemistry
Why Is Harold Basch Influential?
(Suggest an Edit or Addition)According to Wikipedia, Harold Basch was a professor of chemistry who specialized in computational chemistry. Biography Harold Basch was born in 1940 in the Bronx, New York City. He obtained his B.A. from Yeshiva University and his M.A. and Ph.D. from Columbia University under the supervision of Harry B. Gray. He did a postdoctoral research at Bell Telephone Laboratories and was a principal research scientist at Ford Motor Company . In 1970 he joined the chemistry department at Bar-Ilan University as an associate professor and became a full professor in 1977. He lived in Rehovot was married to Julia and had 5 children.
Harold Basch'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)
- Electronic Energies and Electronic Structures of the Fluoromethanes (1970) (366)
- Valence orbital ionization potentials from atomic spectral data (1965) (275)
- Molecular Orbital Theory for Octahedral and Tetrahedral Metal Complexes (1966) (232)
- Interface geometry and molecular junction conductance: geometric fluctuation and stochastic switching. (2005) (214)
- Optical and Photoelectron Spectra of Small Rings. III. The Saturated Three‐Membered Rings (1969) (197)
- Electronic States of the Amide Group (1967) (168)
- Electronic Spectra of Isoelectronic Amides, Acids, and Acyl Fluorides (1968) (151)
- Approximate analytical orbital functions for second and third-row transition metals (1966) (119)
- The electronic structure of small nickel atom clusters (1980) (119)
- Mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase: A density functional study (1999) (114)
- Molecular orbital theory for square-planar metal halide complexes (1967) (98)
- On the interpretation of k-shell electron binding energy chemical shifts in molecules (1970) (91)
- Photoelectron spectroscopy of simple amides and carboxylic acids (1969) (88)
- Heats of reaction from self-consistent-field energies of closed-shell molecules (1969) (85)
- Assignments in the Ultraviolet Spectra of Olefins (1968) (78)
- Ab Initio Study of Hydrogen Abstraction Reactions (1997) (68)
- Ionization potentials of the tetraphosphorus molecule (1972) (67)
- Interpretation of Open‐Shell SCF Calculations on the T and V States of Ethylene (1970) (64)
- ESCA: chemical shifts of K-shell electron binding energies for first-row atoms in molecules (1969) (64)
- Relativistic effects in ab initio effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH (1979) (63)
- On the mechanism of action of superoxide dismutase: a theoretical study (1984) (60)
- Electronic and geometric structural properties of the bare silver (Ag3) cluster and ions (1981) (59)
- Self‐Consistent‐Field Study of the Series XeFn, n = 2, 4, 6 (1971) (58)
- Theoretical Predictions and Single-Crystal Neutron Diffraction and Inelastic Neutron Scattering Studies on the Reaction of Dihydrogen with the Dinuclear Dinitrogen Complex of Zirconium [P2N2]Zr(μ-η2-N2)Zr[P2N2], P2N2 = PhP(CH2SiMe2NSiMe2CH2)2PPh (1999) (58)
- Model studies of the structures, reacitivities, and reaction mechanisms of metalloenzymes (2001) (57)
- Experimental and theoretical comparison of the electronic structures of ethylene and diborane (1970) (54)
- Optical Spectra of Small Rings. II. The Unsaturated Three‐Membered Rings (1969) (54)
- Binding at molecule/gold transport interfaces. I. Geometry and bonding (2003) (51)
- Gaussian-Orbital Basis Sets for the First-Row Transition-Metal Atoms (1969) (50)
- Ab Initio Relativistic Effective Core Potential Studies of Metal–Metal and Metal–Hydrogen Bonding in Pd2, Pt2, PdH and PtH (1980) (47)
- INTRINSIC BARRIERS IN IDENTITY SN2 REACTIONS AND THE PERIODIC TABLE (1999) (46)
- Self‐Consistent‐Field Study of the Cluster Model in Ionic Salts. I. NiF64− (1970) (45)
- Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations (1994) (44)
- Harder than diamond: determining the cross-sectional area and Young's modulus of molecular rods. (2005) (43)
- Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self‐Consistent Field Study (1971) (41)
- 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 Structure of the Silver (1+)—Ethylene Complex (1972) (40)
- Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase (2002) (40)
- Electronic states of Al2 (1984) (40)
- Cation binding effect on hydrogen bonding (1985) (39)
- Valence and core electron energies in alkyl cadmium compounds from ab initio calculations and photoelectron spectra: Electric field gradients in gas phase Cd compounds (1977) (39)
- Optical Spectra of Small Rings. I. The n → π Transition of Difluorodiazirine (1969) (37)
- Electrical properties of nucleic acid bases (1989) (36)
- The structure of glycine-water H-bonded complexes (1990) (36)
- A new class of semisynthetic penicillins and cephalosporins derived from D-2-(1,4-cyclohexadienyl)glycine. (1971) (35)
- Molecular wave functions and properties: tabulated from SCF calculations in a Gaussian basis set (1972) (32)
- Hydrogen bonding between aromatics and cationic amino groups (1995) (32)
- The electronic states of Al3 (1987) (32)
- Satellite bands and the valence ionic states of ozone (1975) (31)
- Binding of Pt(NH3)32+ to nucleic acid bases (1986) (30)
- Hei and Heii Photoelectron Spectra and the Electronic Structures of XeF2, XeF4, and XeF6 (1971) (30)
- Theoretical models for the interpretation of E.S.C.A. spectra (1974) (29)
- The periodic table and the intrinsic barrier in s(n)2 reactions. (2002) (28)
- Auxetics at the molecular level: a negative poisson's ratio in molecular rods. (2006) (28)
- Electronic structure and orbital interactions in linear monocarbonylplatinum (1983) (27)
- The strong hydrogen bond in the formic acid - formate anion system (1991) (26)
- Why Does the Reaction of the Dihydrogen Molecule with [P2N2]Zr(μ-η2-N2)Zr[P2N2] Produce [P2N2]Zr(μ-η2-N2H)Zr[P2N2](μ-H) but Not the Thermodynamically More Favorable [P2N2]Zr(μ-NH)2Zr[P2N2]? A Theoretical Study (1999) (25)
- Satellite bands and the ion states of formamide (1976) (25)
- Quantification of the various contributors to rate enhancement in nucleophilic strain releasing reactions. (2001) (25)
- Bond dissociation energies in organometallic compounds (1996) (25)
- Theoretical study of the mechanism of alkane hydroxylation and ethylene epoxidation reactions catalyzed by diiron bis-oxo complexes. The effect of substrate molecules. (2002) (24)
- Satellite bands in the X-Ray Photoelectron spectrum of formaldehyde (1975) (24)
- Theoretical studies on the mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase: O-side vs N-side mechanisms (2001) (24)
- Molecular binding at gold transport interfaces. III. Field dependence of electronic properties. (2004) (24)
- A modified effective core potential for the copper atom: Low energy electronic states of CuO (1982) (23)
- The electronic structure of Ni– and Ni2–ethylene cluster complexes (1978) (23)
- The Photoelectron Spectrum of Tetrafluorobutatriene (1978) (23)
- A molecular orbital method for inorganic molecules: application to transition metal oxides (1967) (22)
- The electronic structure of X3, X = O, S, Se and Te and their anions (1989) (22)
- Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies (1980) (22)
- Reactivity of Strained Compounds: Is Ground State Destabilization the Major Cause for Rate Enhancement?1 (1996) (22)
- Open-shell multi-configuration self-consistent-field results for the lowest energy 1(π, π*) state of planar ethylene (1973) (22)
- Is the vanadate anion an analog of the transition state of RNAse A (1992) (20)
- EXCITED ELECTRONIC STATES OF OPTICALLY ACTIVE SUBSTITUTED ETHYLENE OXIDES: (-)-(S)-2-METHYLOXIRANE AND (-)-(S,S)-2,3-DIMETHYLOXIRANE (1983) (19)
- Geometry and electronic states of CuF2 (1969) (18)
- Binding at molecule/gold transport interfaces. II. Orbitals and density of states (2003) (18)
- A Density Functional Study of the Completion of the Methane Monooxygenase Catalytic Cycle. Methanol Complex to MMOH Resting State (2001) (18)
- Can the Binuclear Dinitrogen Complex [P2N2]Zr(μ-η2-N2)Zr[P2N2] Activate More Than One Hydrogen Molecule? A Theoretical Study (2000) (18)
- Effective core potentials for the cadmium and mercury atoms (1978) (17)
- A Density Functional Study of Possible Intermediates of the Reaction of Dioxygen Molecule with Nonheme Iron Complexes. 2. “Water-Assisted” Model Studies (2001) (17)
- Molecular binding at gold transport interfaces. IV. Thiol chemisorption. (2004) (17)
- Theory of the rotational barriers in ethyl fluoride and ethane (1971) (16)
- Improved convergence in orbital localization methods (1975) (15)
- Comparison of direct and through-water binding of platinum ammines to the phosphate anion (1988) (15)
- Relativistic effective potential SCF calculations of AgH and AuH (1985) (15)
- An Ab Initio study of the permanganate ion (1973) (15)
- A density functional study of possible intermediates of the reaction of dioxygen molecule with non-heme iron complexes. 1. N-side versus O-side mechanism with water-free model (2001) (14)
- The Origin of the Auxetic Effect in Prismanes : Bowtie Structure and the Mechanical Properties of Biprismanes (2009) (14)
- Silicon vs Carbon in Prismanes: Reversal of a Mechanical Property by Fluorine Substitution (2010) (14)
- Structure and bonding in the PtCO isoelectronic series (1985) (14)
- Molecular structure of the hydroperoxyl anion (HO−2 ) (1984) (14)
- Binding at molecule/gold transport interfaces. V. Comparison of different metals and molecular bridges. (2005) (13)
- Multiplet splitting of core level binding energies in paramagnetic species and the unpaired orbital spin density distribution (1973) (13)
- Theoretical studies of cis‐Pt(II)‐diammine binding to duplex DNA (1990) (12)
- Photodecomposition of ketene to form methylene (1973) (12)
- Charge oscillation in the homolysis of MeX derivatives (1992) (12)
- Energy Trapping in Dications (1993) (12)
- Relative reactivity of three and four membered rings--the absence of charge effect. (2004) (12)
- Hyperconjugative Effects in Carbenium and Silicenium Ions (1999) (12)
- Ethylene and acetylene complexes of the silver atom (1983) (11)
- The electronic states of TeO2 (1988) (11)
- Electronic structure of diammine(ascorbato)platinum(II) and the trans influence on the ligand dissociation energy (1986) (11)
- Circular dichroism of an optically active olefin chromophore: (R)-3-methylcyclopentene (1980) (11)
- Electronic Structure and Properties of the O2+2, SO2+ and S2+2 Diatomic Dications (1991) (10)
- THEORETICAL STUDY OF A LOW-ENERGY UV TRANSITION IN A 2,6-DITHIAADAMANTANE DERIVATIVE (1980) (9)
- Strain energy release and intrinsic barriers in internal nucleophilic reactions. (2006) (9)
- MOLECULAR ORBITAL DESCRIPTION OF TcH$sub 9$$sup 2$. (1969) (9)
- Orbital population analysis and an approximate mo method (1971) (9)
- A multi-configurational study of the one-dimensional dissociation of azidopentazole (N8) and derived N7CH isomers (2003) (9)
- A Valence bond description of bond dissociation energy curves (1996) (9)
- Resonance in formamide: resolution of contending models (1998) (9)
- A SCF-MO calculation on nickel hexafluoride in a gaussian basis (1969) (8)
- Hydrogen bonding in Pt ammine complexes (1988) (8)
- A MO Study of β-Substituted Ethyl Radicals (1983) (8)
- Intersystem crossing in methylene (1970) (8)
- STRUCTURE-ACTIVITY RELATIONSHIPS IN THE FIELD OF ANTIBACTERIAL STEROID ACIDS. (1965) (8)
- Binding of Pt(NH3)32+to Nucleic Acid Bases (1986) (8)
- Orbital nature in the electronic states of cyclopropene (1972) (7)
- 1,2-Rearrangement in .beta.-substituted ethyl radicals. A molecular orbital study (1985) (7)
- Valence bond energy curves for He22 (1996) (7)
- The electronic structure and dipole moment function of PbO (X 1Σ (1981) (6)
- Azoxy rearrangement reactions (1997) (6)
- Cation-aromatic bonding in Group 14 organometallics (1996) (6)
- Geometry and electronic structure studies using computational quantum chemistry (1991) (6)
- The binding of substituted cis‐Pt(II)‐diammines to duplex DNA (1990) (6)
- Excited electronic states of ethylene sulfide. Circular dichroism study of (+)-(R,R)-2,3-dimethylthiirane (1983) (5)
- Reaction of H2 with a Binuclear Zirconium Dinitrogen Complex - Evaluation of Theoretical Models and Hybrid Approaches. (2006) (5)
- Non-Bonded Interactions: A Hardening Factor in Nanomolecular Rods (2008) (5)
- Comparison of the electronic structure of the P-O and P-S bonds (1991) (5)
- Theoretical Studies on the Mechanism of the Methane → Methanol Conversion Reaction Catalyzed by Methane Monooxygenase (MMO): The O-Side vs N-Side Mechanisms (2001) (5)
- Strain release is not enough (1996) (5)
- Calculated double-bond stabilization by bromine and chlorine. Relevance to the kBr/kCl element effect (1991) (4)
- Conjugation in polyyne rods: to what extent is charge delocalization coupled to geometrical changes? (2008) (4)
- Molecular and electronic structure of the amide group (2010) (4)
- Reduced basis set for the gold atom in cluster complexes (2004) (4)
- Energy curves and moments for PbHe and PbXe (1980) (4)
- Valence Bond Study of the SiH3−F Bond (1997) (4)
- STRAIN IN BICYCLOBUTANE : ON THE INTERPRETATION OF QUANTITATIVE DATA (1999) (4)
- The ellipsoidal Gaussian basis in molecular orbital theory (1978) (3)
- 1,2-Rearrangement of protonated-heterosubstituents in ethyl radicals: a molecular orbital study (1987) (3)
- Mechanical aspects of molecular rods (2010) (3)
- Coupling of internal motions in bicyclobutane radical cation: the effect of a positive charge on a radical center (1987) (3)
- Cation binding effect on imidazole tautomerism (1987) (3)
- Density functional studies of the electronic and geometric structures of Pt3+, Pt3O+, Pt3O2+ and Pt3CH4+ (2002) (3)
- The Nature of the Triple Bond (2004) (2)
- The Nature of the CM Bond (M = Ge, Sn, Pb) (2009) (2)
- Anion binding to polar molecules (1991) (2)
- Nucleophilic and electrophilic reactions of polyynes catalyzed by an electric field: toward barcoding of carbon nanotubes like long homogeneous substrates. (2013) (2)
- Chemistry of Sulfur‐Containing Functional Groups: General and Theoretical (1994) (2)
- Comparison of Direct and Through-Water Binding of Platinum Ammines to the Phosphate Anion. (1988) (1)
- Metamorphosis of a transition state into a stable species. (2013) (1)
- Chapter 9 Effective Fragment Method for Modeling Intermolecular Hydrogen-Bonding Effects on Quantum Mechanical Calculations (2017) (1)
- Efficiency of electric field catalysis in nucleophilic and electrophilic addition to polyenes (2014) (1)
- The ellipsoidal gaussian basis in molecular orbital theory (1976) (1)
- The N≡N Triple Bond Activation by Transition Metal Complexes (2002) (1)
- Charge transfer complexes between azidopentazole and aromatic nuclei (2004) (1)
- OPTICAL SPECTRA AND PROPERTIES OF SMALL RINGS (1968) (0)
- Erratum: Electronic Spectra of Isoelectronic Amides, Acids, and Acyl Fluorides (1969) (0)
- General and Theoretical Aspects of Organic Gold Compounds (2009) (0)
- SOME COMMENTS ON THE PERFLUORO EFFECT. PART 1. THE PHOTOELECTRON SPECTRUM OF TETRAFLUOROBUTATRIENE (1978) (0)
- Electronic structure of Ni-- and Ni/sub 2/--ethylene cluster complexes (1978) (0)
- Charge Oscillation in the Homolysis of MeX Derivatives. (1992) (0)
- Iron: Synthesis and Spectroscopic Properties. X-ray Crystal Structure of ( q2-Carbon disulfide)dicarbonyl( trimethylphosphine) (triphenylphosphine)iron( 0) (1978) (0)
- General and Theoretical (2010) (0)
- General and Theoretical (Chemistry of Sulfonic Acids, Esters and Their Derivatives) (1991) (0)
- Heteropolar Double Bonds (2009) (0)
- Cation Binding Effect on Hydrogen Bonding (studied for the imidazole dimer and the cations H+, Na+, Zn(OH)+and Zn2+. (1986) (0)
- Cyclobutane-Bicyclobutane System. Part 14. Coupling of Internal Motions in Bicyclobutane Radical Cation: The Effect of a Positive Charge on a Radical Center. (1988) (0)
- Electronic Structure of Hydrazo, Azo and Azoxy Compounds (2009) (0)
- Concerted motion in bicyclobutane (1998) (0)
- Erratum: Relativistic effects in abinitio effective core potential studies of heavy metal compounds. Application to HgCl2, AuCl, and PtH [J. Chem. Phys. 71, 802 (1979)] (1980) (0)
- Zirconium Catalysts for Nitrogen Fixation - How Good is the Model? (June) (2000) (0)
- BIG ORBITS IN SMALL MOLECULES. (1967) (0)
- The Chemistry of Acid Derivatives. General and Theoretical (1993) (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)
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