Isaiah Shavitt

Q: What Schools Are Affiliated With Isaiah Shavitt

Isaiah Shavitt is affiliated with the following schools: Youngstown State University, Northwestern University , Ohio State University, Technion – Israel Institute of Technology, University of Chicago, University of Illinois Urbana-Champaign, University of Cambridge

Isaiah Shavitt's AcademicInfluence.com Rankings

Isaiah Shavitt

Chemistry

#1138

World Rank

#1795

Historical Rank

#457

USA Rank

chemistry Degrees

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Chemistry

Isaiah Shavitt's Degrees

Bachelors Chemistry University of Chicago

Why Is Isaiah Shavitt Influential?

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According to Wikipedia, Isaiah Shavitt was a Polish-born Israeli and American theoretical chemist. He was born Isaiah Kruk on July 29, 1925, in Kutno, Poland but his family moved to what would become Israel in 1929. After undergraduate degrees in chemistry and chemical engineering from the Technion in Haifa, he started a Ph.D. in experimental physical chemistry, but shortly after traveled to Cambridge University on a British Council Scholarship and completed his Ph.D. under the aegis of pioneering computational chemist S. Francis Boys.

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Isaiah Shavitt'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

Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B H 3 Molecule (1972) (650)
Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (2009) (639)
High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density (2001) (325)
The Method of Configuration Interaction (1977) (264)
A progress report on the status of the COLUMBUS MRCI program system (1988) (263)
Quasidegenerate perturbation theories. A canonical van Vleck formalism and its relationship to other approaches (1980) (229)
The quartic force field of H2O determined by many‐body methods that include quadruple excitation effects (1979) (223)
An application of perturbation theory ideas in configuration interaction calculations (1968) (195)
Comparison of high-order many-body perturbation theory and configuration interaction for H2O (1977) (192)
The iterative calculation of several of the lowest or highest eigenvalues and corresponding eigenvectors of very large symmetric matrices (1973) (181)
Gaussian‐Transform Method for Molecular Integrals. I. Formulation for Energy Integrals (1965) (168)
Automatic Fundamental Calculations of Molecular Structure (1956) (160)
Ab initio SCF and CI studies on the ground state of the water molecule. I. Comparison of CGTO and STO basis sets near the Hartree-Fock limit (1975) (152)
Comparison of the convergence characteristics of some iterative wave function optimization methods (1982) (146)
Ab initio SCF and CI studies on the ground state of the water molecule. II. Potential energy and property surfaces (1976) (145)
Potential models for simulations of the solvated proton in water (1998) (144)
Columbus—a program system for advanced multireference theory calculations (2011) (143)
Ab initio configuration interaction studies of the π-electron states of benzene (1974) (142)
Geometry and singlet−triplet energy gap in methylene: a critical review of experimental and theoretical determinations (1985) (141)
Potential-Energy Surface for H 3 (1964) (125)
A Calculation of the Rates of the Ortho‐Para Conversions and Isotope Exchanges in Hydrogen (1959) (124)
Ab initio study of the π‐electron states of trans‐butadiene (1975) (123)
Many – Body Methods in Chemistry and Physics: Preface (2009) (121)
Theoretical study of curve crossing: ab initio calculations on the four lowest 1Σ+ states of LiF (1974) (105)
Does the A.T or G.C base-pair possess enhanced stability? Quantifying the effects of CH...O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations. (2007) (102)
Accurate ab initio calculations on the singlet--triplet separation in methylene (1978) (95)
An ab initio determination of the potential‐energy surfaces and rotation–vibration energy levels of methylene in the lowest triplet and singlet states and the singlet–triplet splitting (1989) (89)
The history and evolution of configuration interaction (1998) (88)
Correlation of Experimental Rate Constants of the Hydrogen Exchange Reactions with a Theoretical H3 Potential Surface, Using Transition‐State Theory (1968) (86)
Multicenter Integrals in Molecular Quantum Mechanics (1962) (85)
LCAO‐SCF Computations for Ethylene (1968) (80)
The Graphical Unitary Group Approach and Its Application to Direct Configuration Interaction Calculations (1981) (79)
New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations (2009) (77)
The quartic force field of H2O determined by many‐body methods. II. Effects of triple excitations (1987) (77)
Theoretical Study of the Potential Surface for the H4 System by Double‐Zeta Configuration‐Interaction Calculations (1969) (72)
Is the stereomutation of methane possible? (1995) (67)
Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-bond topology (2003) (67)
POTENTIAL-ENERGY SURFACES AND VIBRATIONAL-SPECTRA OF H5O2+ AND LARGER HYDRATED PROTON COMPLEXES (1995) (66)
Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis (1984) (63)
LCAO SCF Computations for Ammonia (1966) (60)
Modification of Nesbet's algorithm for the iterative evaluation of eigenvalues and eigenvectors of large matrices (1970) (56)
Matrix element evaluation in the unitary group approach to the electron correlation problem (1978) (52)
Convergence studies in configuration interaction calculations (1968) (48)
LCAO–SCF Computations for Hydrogen Peroxide (1966) (46)
Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O (1970) (45)
Low-lying .pi.-electron states of trans-butadiene (1973) (45)
Graph theoretical concepts for the unitary group approach to the many-electron correlation problem (2009) (44)
The utilization of abelian point group symmetry in the graphical unitary group approach to the calculation of correlated electronic wavefunctions (1979) (43)
The History and Evolution of Gaussian Basis Sets (1993) (39)
Structure and vibrational spectra of H+(H2O)8: Is the excess proton in a symmetrical hydrogen bond? (2000) (38)
Intermolecular forces and properties of fluid. I. The automatic calculation of higher virial coefficients and some values of the fourth coefficient for the Lennard-Jones potential (1960) (37)
Supercomputers in Chemistry (1981) (36)
Selection of terms for a CI wavefunction to preserve potential surface features (1977) (35)
Stabilities of hydrocarbons and carbocations. 1. A comparison of augmented 6-31G, 6-311G, and correlation consistent basis sets (1992) (34)
Large-scale configuration interaction calculations on the π-electron states of benzene (1973) (29)
Basis-set effects on computed acid-base interaction energies using the Dunning correlation-consistent polarized split-valence basis sets (1994) (27)
A unitary group formulation of open‐shell electron propagator theory (2009) (27)
Many – Body Methods in Chemistry and Physics: Introduction (2009) (27)
Ab initio calculation of the inversion barrier in ammonia (1970) (26)
Invariance of inner shell correlation energy with geometry changes in a polyatomic molecule (1970) (25)
Theoretical study of the di‐imide (N2H2) molecule in ground and n→π* excited states (1992) (25)
Accuracy of energy extrapolation in multireference configuration interaction calculations (1981) (23)
Multicenter Pi‐Electron Integrals for the Benzene Molecule (1963) (23)
Many – Body Methods in Chemistry and Physics: Proof of the linked-diagram theorem (2009) (23)
Calculation and fitting of potential energy and dipole moment surfaces for the water molecule: Fully ab initio determination of vibrational transition energies and band intensities (1997) (22)
The accuracy of molecular bond lengths computed by multireference electronic structure methods (2008) (22)
Numerical algorithms in chemistry: algebraic methods. [Workshop, August 9-11, 1978] (1978) (20)
The Ak and Bk approximate CI methods. Comment on a paper by Maynau and Heully (1992) (20)
An iterative procedure for the calculation of the lowest real eigenvalue and eigenvector of a nonsymmetric matrix (1970) (18)
Comparison of theoretical methods for the determination of the protonation and deprotonation energies of NH sub 3 , H sub 2 O, HF, PH sub 3 , H sub 2 S, HCl, and HCN (1990) (17)
Comparison of configuration interaction expansions based on different orbital transformations (2009) (17)
Multi-state Multireference Rayleigh–Schrödinger Perturbation Theory for Mixed Electronic States: Second and Third Order (2002) (17)
A theoretical study of the complexes of N2O with H+, Li+, and HF using various correlation methods (1990) (17)
The Unitary Group and the Electron Correlation Problem (1983) (16)
Ab Initio SCF and CI Studies on the Ground State of the Water Molecule. III. Vibrational Analysis of Potential Energy and Property Surfaces (1985) (16)
Unitary group approach to configuration interaction calculations of the electronic structure of atoms and molecules (1988) (16)
Configuration selection and extrapolation in multireference configuration interaction calculations: The (H2)2 van der waals complex as a benchmark example (1987) (15)
A General Expression for Intermolecular Potentials (1956) (14)
A low-energy passage for C+ + H2 → CH+(1Σ+) + H (1980) (13)
THE GRAPHICAL UNITARY GROUP APPROACH TO THE ELECTRON CORRELATION PROBLEM (1978) (12)
A theoretical study of the neutral, protonated, and deprotonated trimers of HF and HCl (1991) (12)
Many – Body Methods in Chemistry and Physics: Additional aspects of coupled-cluster theory (2009) (11)
Correlation energy in triplet states comparison of many-body perturbation theory and configuration interaction for CH2 and O2 (1982) (11)
Structure, binding energy, and vibrational frequencies of acetonitrile...hydrogen chloride (1991) (11)
Graphical unitary group approach to spin–spin interaction (1992) (11)
SAMUEL FRANCIS BOYS (1996) (10)
Ab initio study of spiropentadiene, C5H4 (1991) (10)
The Treatment of Electron Correlation: Where do We Go from Here? (1984) (9)
Reducing I/O costs for the eigenvalue procedure in large‐scale configuration interaction calculations (2002) (9)
Determination of the size‐consistency error in the single and double excitation configuration interaction model (2009) (7)
Collisional Excitation of H2O by O-Atom Impact: Classical Dynamics on an Accurate Ab Initio Potential Energy Surface (1981) (7)
Comparison of theoretical methods for the determination of the Li+ Affinities of neutral and anionic first- and second-row bases (1990) (6)
An ab initio study of symmetry breaking in calculations on the first excited singlet state of N2H2 (1991) (6)
LOW-LYING PI-ELECTRON STATES OF TRANS-BUTADIENE (1973) (5)
Are exponential-type basis sets preferable to Gaussians?† (2004) (5)
Many – Body Methods in Chemistry and Physics: Second quantization (2009) (4)
An ab initio study of the complexes of HCl with the chloromethanes (1994) (4)
The Location and Characterization of Stationary Points on Molecular Potential Energy Surfaces (1986) (4)
Intermolecular forces and properties of fluids II. A general functional representation of inter molecular potentials, and some values of the second, third and fourth virial coefficients for systematically differing potentials (1960) (3)
AB INITIO STUDY OF THE PI-ELECTRON STATES OF TRANS-BUTADIENE (1975) (3)
Vectorizing a sequence of conditional branches: The calculation of the class index of two-electron repulsion integrals on cray computers (1988) (3)
Foundations of coupled-cluster theory (2009) (2)
Prebiotic selection of the AT base-pair? A physical organic approach to understanding AT base-pair stability indicates special stability (1,2) (2009) (2)
Comparison of methods for determining the correlation contribution to hydrogen bond energies (2009) (1)
AN ab initio STUDY OF $n\rightarrow\pi^{*}$ TRANSITION ENERGIES IN HYDROGEN-BONDED COMPLEXES (1991) (1)
ELECTRONIC STRUCTURE OF HCCO RADICAL (1991) (1)
The construction of symmetry‐adapted functions in configuration interaction calculations for molecules with one principal axis of symmetry (2009) (1)
Many – Body Methods in Chemistry and Physics: Open-shell and quasidegenerate perturbation theory (2009) (1)
{AB INITIO} DIPOLE MOMENT SURFACE OF $H_{2}O$ (1994) (0)
The Attraction of Minicomputers (1976) (0)
An ab initio Study of the $\tilde{X}(^{2}A_{1}$) and $\tilde{A}(^{2}E$) States of $MgCH_{3}$ and $ZnCH_{3}$ (1992) (0)
USING ENERGY DERIVATIVES TO FIND STATIONARY POINTS OF POTENTIAL ENERGY SURFACES (1986) (0)
A CONFIGURATION INTERACTION STUDY OF SOME MOLECULAR RYDBERG STATES OF BORON HYDRIDE (1973) (0)
AN AB INITIO STUDY OF THE $SO_{2}$ ELECTRONIC SPECTRA IN THE 3900---1750 {\AA} REGION (1991) (0)
Introduction The Coupled Cluster Theory Electron Correlation Workshop (1998) (0)
Many – Body Methods in Chemistry and Physics: Diagrammatic expansions for perturbation theory (2009) (0)
Many – Body Methods in Chemistry and Physics: References (2009) (0)
THEORETICAL CALCULATION OF THE LOW LYING EXCITED STATES OF LiF (1973) (0)
AN AB INITIO METHODOLOGICAL STUDY OF THE STRUCTURES AND EXCITATION ENERGIES OF THE ($n, \pi^{*}$) STATES OF $N_{2}H_{2}$ (1991) (0)
Ab Initio Calculations of the Ground State of Boranes---Equilibrium Geometries and Vibrational $Frequencies^{1}$ (1993) (0)
COMPUTERS AND QUANTUM CHEMISTRY (1976) (0)
Perspective: Björn Roos and direct configuration interaction (2011) (0)
HIGH QUALITY $CH_{2}$ POTENTIAL ENERGY SURFACES (1987) (0)
The $\tilde{A} \leftrightarrow \tilde{X}$ Transitions of $MgC_{5}H_{5}$ and $ZnC_{5}H_{5}$, Are They Charge Transfer or ns $\leftrightarrow$ np Excitations? (1992) (0)
The attraction of minicomputers. (1976) (0)
AB INITIO SCF STUDIES ON THE GROUND AND EXCITED STATES OF $SO_{2}$ (1976) (0)
THE POTENTIAL ENERGY SURFACE FOR THE REACTION $Li + FH \rightarrow LiF + H$ (1995) (0)
AVERAGE AND DIRECTIONAL COMPTON PROFILES OF $H_{2}O$ FROM SCF AND CI WAVEFUNCTIONS. (1976) (0)
THE CONVERGENCE PROPERTIES OF MR-CI ENERGIES (1983) (0)
AB INITIO CONFIGURATION INTERACTION STUDIES OF THE PI-ELECTRON STATES OF BENZENE (1974) (0)
THE ELECTRONIC STRUCTURE OF $C_{4}{^{\ast}}$ (1984) (0)
Many – Body Methods in Chemistry and Physics: Diagrammatic notation (2009) (0)
HYDRATED PROTON CLUSTERS (1996) (0)
CYCLOPROPENYL CATION: A PROTOTYPE AROMATIC SYSTEM (1976) (0)
Many – Body Methods in Chemistry and Physics: The equation-of-motion coupled-cluster method for excited, ionized and electron-attached states (2009) (0)
AB INITIO STRUCTURES AND VIBRATIONAL SPECTRA OF $C_{7}$ AND $C_{8}$ (1992) (0)
ACCURATE AB INITIO CALCULATIONS ON THE SINGLET-TRIPLET SEPARATION IN METHYLENE (1978) (0)
Many – Body Methods in Chemistry and Physics: Systematic derivation of the coupled-cluster equations (2009) (0)
THEORETICAL STUDY OF $CS_{2}$ POTENTIAL SURFACE (1983) (0)
An initio Study of Spiropentadiene, C5H4. (1992) (0)
CONFIGURATION INTERACTION CALCULATIONS FOR THE WATER MOLECULE (1973) (0)
VIBRATIONAL ANALYSIS OF SCF AND CI POTENTIAL ENERGY AND PROPERTY SURFACES FOR THE GROUND STATE OF THE WATER MOLECULE (1974) (0)
Active Space Requirements for State Specific MRPT and MRAQCC Methods (1994) (0)
STEREOMUTATION OF METHANE (1987) (0)
Stabilities of Hydrocarbons and Carbocations. Part 1. A Comparison of Augmented 6‐31G, 6‐311G, and Correlation Consistent Basis Sets. (1992) (0)
A CONFIGURATION INTERACTION STUDY OF ELECTRONIC STATES OF NITRIC OXIDE (1972) (0)
Many – Body Methods in Chemistry and Physics: Formal perturbation theory (2009) (0)
Parameter-Free Electronic Calculations in Crystals and Thin Films. (1978) (0)
ZWITTERIONS AND CAGES: NEW RESULTS FOR NEUTRAL AND PROTONATED WATER CLUSTERS (2001) (0)
AB INITIO POTENTIAL, CURVE CALCULATIONS ON THE $X^{1}\Sigma^{-}_{g}$ STATE OF $O_{2}$ (1982) (0)
THE $\Pi$-ELECTRON STATES OF BENZENE (1972) (0)
Double Zeta Basis Sets in Carbon Cluster Calculations (1992) (0)
II . Potential energy and property surfaces (2013) (0)
Many – Body Methods in Chemistry and Physics: Multireference coupled-cluster methods (2009) (0)
VIBRATIONAL SPECTRA OF THE $H_{5}{O_{2}}^{+}$ COMPLEX FROM THEORETICAL CALCULATIONS (1995) (0)
Many – Body Methods in Chemistry and Physics: Calculation of properties in coupled-cluster theory (2009) (0)
A Systematic Investigation of the Active Space Requirements for the Computation of Accurate Spectroscopic Constants for State Specific Multireference Perturbation Theory (1993) (0)
THEORETICAL RESULTS FOR $(H_{2}O)_{n}H^{+}$ AND $(H_{2}O)_{n}$: QMC FOR $H_{5}O_{2}^{+}$, GRAPH THEORETICAL ENUMERATION OF DISTINCT HYDROGEN-BONDED ARRANGEMENTS, COMPACT TO EXTENDED PHASE TRANSITIONS IN $(H_{2}O)_{n}H^{+}$ (1997) (0)
Tribute to Russell M. Pitzer. (2009) (0)
Computational aspects of MBPT (2009) (0)
THE $\pi$-ELECTRON STATES OF BUTADIENE (1971) (0)

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