Klaus Ruedenberg

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Klaus Ruedenberg

Chemistry

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Chemistry

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Klaus Ruedenberg's Published Works

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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

Localized Atomic and Molecular Orbitals (1963) (1217)
The Physical Nature of the Chemical Bond (1962) (647)
Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives (1979) (426)
Recent developments in the general atomic and molecular electronic structure system. (2020) (423)
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model (1982) (390)
Potential energy surfaces near intersections (1991) (346)
Free‐Electron Network Model for Conjugated Systems. I. Theory (1953) (296)
Localized Atomic and Molecular Orbitals. II (1965) (237)
MCSCF optimization through combined use of natural orbitals and the brillouin–levy–berthier theorem (1979) (232)
Rapid and stable determination of rotation matrices between spherical harmonics by direct recursion (1999) (166)
Paradoxical Role of the Kinetic‐Energy Operator in the Formation of the Covalent Bond (1971) (157)
Identification of deadwood in configuration spaces through general direct configuration interaction (2001) (149)
Rotation Matrices for Real Spherical Harmonics. Direct Determination by Recursion (1996) (146)
Systematic approach to extended even-tempered orbital bases for atomic and molecular calculations (1979) (142)
Bifurcations and transition states (1986) (138)
Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals (1982) (134)
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals. (2004) (133)
Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations (1982) (133)
Determination of diabatic states through enforcement of configurational uniformity (1997) (130)
Rotation and Translation of Regular and Irregular Solid Spherical Harmonics (1973) (125)
Study of Two‐Center Integrals Useful in Calculations on Molecular Structure. III. A Unified Treatment of the Hybrid, Coulomb, and One‐Electron Integrals (1956) (122)
Electronic Interaction in the Free‐Electron Network Model for Conjugated Systems. II. Spectra of Aromatic Hydrocarbons (1956) (120)
Free‐Electron Network Model for Conjugated Systems. V. Energies and Electron Distributions in the FE MO Model and in the LCAO MO Model (1954) (118)
An approximate relation between orbital SCF energies and total SCF energy in molecules (1977) (112)
Potential energy surfaces of ozone. I (1991) (104)
Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. I. General Analysis in the Tight‐Binding Formulation (1961) (103)
Even‐tempered atomic orbitals. VI. Optimal orbital exponents and optimal contractions of Gaussian primitives for hydrogen, carbon, and oxygen in molecules (1974) (98)
Electronic rearrangements during chemical reactions. II. Planar dissociation of ethylene (1979) (94)
Even-tempered atomic orbitals. III. Economic deployment of Gaussian primitives in expanding atomic SCF orbitals (1973) (92)
Gradient extremals and steepest descent lines on potential energy surfaces (1993) (88)
A quantum chemical determination of diabatic states (1993) (88)
Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine. (2005) (85)
Even‐tempered atomic orbitals. V. SCF calculations of trialkali ions with pseudoscaled, nonorthogonal AO bases (1973) (82)
Six questions on topology in theoretical chemistry (2015) (81)
Why does electron sharing lead to covalent bonding? A variational analysis (2007) (80)
Electron Correlation and Separated Pair Approximation in Diatomic Molecules. II. Lithium Hydride and Boron Hydride (1970) (78)
Mobile Bond Orders in Conjugated Systems (1958) (77)
Electron Correlation and Separated‐Pair Approximation. An Application to Berylliumlike Atomic Systems (1968) (72)
ELECTRONIC SPECTRA OF CATACONDENSED AND PERICONDENSED AROMATIC HYDROCARBONS1 (1962) (72)
Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. III. Topological Matrix as Generatrix of Bond Orders (1961) (65)
Generalization of Euler Angles to N-Dimensional Orthogonal Matrices (1972) (64)
A priori Identification of Configurational Deadwood (2009) (64)
A comprehensive analysis of molecule-intrinsic quasi-atomic, bonding, and correlating orbitals. I. Hartree-Fock wave functions. (2013) (64)
Electron Correlation and Separated Pair Approximation in Diatomic Molecules. I. Theory (1970) (63)
Toward a physical understanding of electron‐sharing two‐center bonds. I. General aspects (2007) (63)
The Origin of Binding and Antibinding in the Hydrogen Molecule-lon (1970) (63)
Accurate ab initio potential energy curve of O2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum. (2010) (62)
Quadratic steepest descent on potential energy surfaces. I. Basic formalism and quantitative assessment (1993) (62)
Physical understanding through variational reasoning: electron sharing and covalent bonding. (2009) (61)
Electronic Interaction in the Free‐Electron Network Model for Conjugated Systems. I. Theory (1956) (61)
Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals (2003) (60)
Covalent bonds are created by the drive of electron waves to lower their kinetic energy through expansion. (2014) (60)
Accurate ab initio potential energy curve of F2. I. Nonrelativistic full valence configuration interaction energies using the correlation energy extrapolation by intrinsic scaling method. (2007) (59)
An intersection seam between the ground state of ozone and an excited state of like symmetrya) (1990) (55)
Concerted dihydrogen exchange between ethane and ethylene. SCF and FORS calculations of the barrier (1982) (55)
Electron difference densities and chemical bonding (1985) (55)
Representation of electronic structures in crystals in terms of highly localized quasiatomic minimal basis orbitals (2004) (55)
Ligand Field Theory of Square-Planar Platinum(II) Complexes (1962) (53)
Chemical deformation densities. 1. Principles and formulation of quantitative determination (1989) (52)
Localized molecular orbitals: A bridge between chemical intuition and molecular quantum mechanics (1971) (52)
Many‐Electron Wavefunctions Expanded in Spin‐Adapted Antisymmetrized Products, and Their Expectation Values (1972) (50)
Unusual inorganic biradicals: a theoretical analysis. (2013) (50)
Electron Correlation and Separated Pair Approximation in Diatomic Molecules. III. Imidogen (1970) (50)
Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom. (2004) (50)
New parallel optimal‐parameter fast multipole method (OPFMM) (2001) (48)
Electronic structure analysis of the ground-state potential energy curve of Be(2). (2010) (47)
Quantitative Correlations between Rotational and Vibrational Spectroscopic Constants in Diatomic Molecules (1968) (47)
Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10. (2004) (43)
MCSCF Studies of Chemical Reactions: Natural Reaction Orbitals and Localized Reaction Orbitals (1976) (43)
EXPECTATION VALUES OF MANY-FERMION SPIN EIGENSTATES. (1971) (43)
VIOLATION OF THE WEAK NONCROSSING RULE BETWEEN TOTALLY SYMMETRIC CLOSED-SHELL STATES IN THE VALENCE-ISOELECTRONIC SERIES O3, S3, SO2, AND S2O (1997) (42)
Accurate ab initio potential energy curve of F2. III. The vibration rotation spectrum. (2007) (42)
Quadratic steepest descent on potential energy surfaces. II. Reaction path following without analytic Hessians (1993) (42)
Two‐Center Coulomb Integrals between Atomic Orbitals (1966) (42)
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals (2008) (42)
Correlation energy extrapolation by intrinsic scaling. II. The water and the nitrogen molecule. (2004) (41)
Heteropolar One‐Electron Bond (1971) (41)
Chemical Binding in the Water Molecule1a (1964) (41)
Even‐tempered atomic orbitals. IV. Atomic orbital bases with pseudoscaling capability for molecular calculations (1973) (39)
Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C2 (2014) (39)
Locating transition states by quadratic image gradient descent on potential energy surfaces (1994) (38)
The intersection seam between the 11A′ and 21A′ states of ozone (1997) (38)
Coulomb Integrals over Slater‐Type Atomic Orbitals (1968) (38)
Energy Levels, Atom Populations, Bond Populations in the LCAO MO Model and in the FE MO Model. A Quantitative Analysis (1958) (38)
Two‐Center Exchange Integrals between Slater‐Type Atomic Orbitals (1969) (37)
New Aspects of the Bipolar Expansion and Molecular Multicenter Integrals (1968) (36)
Why is the delocalization energy negative and why is it proportional to the number of .pi. electrons (1973) (36)
Overlap Integrals over Slater‐Type Atomic Orbitals (1968) (36)
Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions. (2007) (35)
Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: competition between multipolar and correlation forces. (2009) (35)
Global potential energy surfaces for the lowest two 1A′ states of ozone (1997) (35)
The Nature of the Chemical Bond, an Energetic View (1975) (34)
Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. IV. Integral Formulas (1961) (34)
Localized π-orbitals, pauling bond orders, and the origin of aromatic stability (1971) (33)
Dimerization of carbene to ethylene (1978) (33)
Theorem on the Mobile Bond Orders of Alternant Conjugated Systems (1958) (32)
Strong shifts in diabatic nondynamic electron correlations cause conical intersection between low‐lying closed‐shell adiabatic singlets of like symmetry in ozone (1993) (32)
Nonspherical atomic ground‐state densities and chemical deformation densities from x‐ray scattering (1990) (32)
Ring Opening of Cyclopropylidenes to Allenes: Reactions with Bifurcating Transition Regions, Free Internal Motions, Steric Hindrances, and Long-Range Dipolar Interactions. (1986) (32)
Deadwood in configuration spaces. II. Singles + doubles and singles + doubles + triples + quadruples spaces (2002) (32)
Chemical deformation densities. 2. Small molecules (1989) (32)
Intraatomic correlation correction in the FORS model (1985) (32)
Seniority number description of potential energy surfaces: Symmetric dissociation of water, N2, C2, and Be2. (2015) (31)
IMPLEMENTING THE SAAP FORMALISM. I. SERBER-TYPE SPIN EIGENFUNCTIONS BY DIRECT DIAGONALIZATION. (1972) (31)
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. II. Strongly Correlated MCSCF Wave Functions. (2015) (31)
The Virial Theorem and Covalent Bonding. (2018) (31)
Efficient use of Jacobi rotations for orbital optimization and localization (1993) (30)
Matrix Elements and Density Matrices for Many-Electron Spin Eigenstates Built from Orthonormal Orbitals (1972) (30)
Overlap Integrals between Atomic Orbitals (1966) (29)
Gradient fields of potential energy surfaces (1994) (29)
The ring opening of cyclopropylidene to allene: key features of the accurate reaction surface (1991) (29)
Correlation energy extrapolation by intrinsic scaling. V. Electronic energy, atomization energy, and enthalpy of formation of water. (2006) (28)
Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method. (2010) (28)
Electron Correlation and Augmented Separated‐Pair Expansion (1968) (28)
The dispersion interaction between quantum mechanics and effective fragment potential molecules. (2012) (27)
Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their Interactions. (2017) (26)
Chemical binding and electron correlation in diatomic molecules as described by the FORS model and the FORS-IACC model (1985) (26)
A Comprehensive Analysis in Terms of Molecule-Intrinsic, Quasi-Atomic Orbitals. III. The Covalent Bonding Structure of Urea. (2015) (26)
Hybrid Integrals over Slater‐Type Atomic Orbitals (1968) (26)
Analysis of bonding patterns in the valence isoelectronic series O(3), S(3), SO(2), and OS(2) in terms of oriented quasi-atomic molecular orbitals. (2010) (25)
Electron pairs, localized orbitals and electron correlation (2002) (25)
Accurate potential energy curve for B2. Ab initio elucidation of the experimentally elusive ground state rotation-vibration spectrum. (2012) (24)
A Comprehensive Analysis in Terms of Molecule-Intrinsic Quasi-Atomic Orbitals. IV. Bond Breaking and Bond Forming along the Dissociative Reaction Path of Dioxetane. (2015) (23)
Electron Correlation and Electron‐Pair Wavefunction for the Beryllium Atom (1965) (23)
Correlation energy extrapolation by intrinsic scaling. III. Compact wave functions. (2004) (23)
Electron Correlation and Augmented Separated‐Pair Expansion in Berylliumlike Atomic Systems (1968) (22)
The range of electron correlation between localized molecular orbitals. A full configuration interaction analysis for the NCCN molecule. (2010) (22)
Potential energy surfaces of carbon dioxide (1994) (22)
Transferability of the slater-koster tight-binding scheme from an environment-dependent minimal-basis perspective (2005) (21)
Hindered Rotation, Hellmann—Feynmann Theorem, and Localized Molecular Orbitals (1964) (21)
Dispersion Interactions in QM/EFP. (2017) (21)
Chemical Binding in Diatomic Hydride Molecules1a (1964) (21)
Chemical Binding in Homonuclear Diatomic Molecules1 (1964) (20)
1 The Physical Origin of Covalent Bonding (2014) (20)
Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. II. Augmented Tight‐Binding Formulation (1961) (19)
Molecular one‐electron integrals over slater‐type atomic orbitals and irregular solid spherical harmonics (1972) (19)
Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H2BH2BH2, H2CO and the isomerization HNO → NOH (2007) (19)
Correlation Energy Extrapolation by Many-Body Expansion. (2017) (18)
Errata: A Study of Two‐Center Integrals Useful in Calculations on Molecular Structure. I, II (1954) (18)
Localized charge distributions (1974) (17)
Electron Densities, Deformation Densities, and Chemical Bonding (1989) (17)
A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotations (2003) (16)
Quadratic steepest descent on potential energy surfaces. III. Minima seeking along steepest descent lines (1993) (16)
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital Analyses. (2017) (15)
Parametrization of an orthogonal matrix in terms of generalized eulerian angles (2009) (15)
A local understanding of the quantum chemical geometric phase theorem in terms of diabatic states (1999) (14)
Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer. (2008) (14)
The ring opening of substituted cyclopropylidenes to substituted allenes: the effects of steric and long-range electrostatic interactions (1991) (14)
A simple prediction of approximate transition states on potential energy surfaces (1994) (14)
Nonorthogonal atomic self‐consistent field orbitals (1973) (14)
Orbital transformations and configurational transformations of electronic wavefunctions (1999) (14)
Even‐tempered atomic orbitals. VII. Theoretical equilibrium geometries and reaction energies for carbon suboxide and other molecules containing carbon, oxygen, and hydrogen (1974) (13)
QUANTUM MECHANICS OF MOBILE ELECTRONS IN CONJUGATED BOND SYSTEMS. VI. THEORETICAL EVALUATION OF ENERGY CONTRIBUTIONS (1961) (12)
Quantum Mechanics of Mobile Electrons in Conjugated Bond Systems. V. Empirical Determination of Integrals between Carbon Atomic Orbitals from Experimental Data on Benzene (1961) (12)
Comments on the Convergence Properties Observed by H. J. Silverstone and K. G. Kay (1969) (12)
The potential energy surface of the ground state of carbon dioxide (1990) (11)
Relativistic ab Initio Accurate Atomic Minimal Basis Sets: Quantitative LUMOs and Oriented Quasi-Atomic Orbitals for the Elements Li-Xe. (2017) (10)
Quasi-Atomic Bonding Analysis of Xe-Containing Compounds. (2018) (10)
LOCALIZED CHARGE DISTRIBUTIONS PART 7, TRANSFERABLE LOCALIZED MOLECULAR ORBITALS FOR ACYCLIC HYDROCARBONS (1975) (10)
Even-tempered representations of atomic self-consistent-field wavefunctions (1973) (10)
Implementing the SAAP Formalism. II. Simultaneous Eigenfunctions of L2 and S2 by Direct Diagonalization (1972) (10)
Three Millennia of Atoms and Molecules (2013) (10)
Errata : Free‐Electron Network Model for Conjugated Systems. I, II, and IV (1954) (10)
The transition from the open minimum to the ring minimum on the ground state and on the lowest excited state of like symmetry in ozone: A configuration interaction study. (2016) (9)
Why is Si2H2 not linear? An intrinsic quasi-atomic bonding analysis. (2020) (9)
Quadratic steepest descent on potential energy surfaces. IV. Adaptation to singular Hessians (1994) (8)
WHY IS THE DELOCALIZATION ENERGY NEGATIVE AND WHY IS IT PROPORTIONAL TO THE NUMBER OF PI ELECTRONS (2002) (8)
Comment on the Translation of Slater‐Type Atomic Orbitals (1971) (7)
Two‐Center Hybrid Integrals between Slater‐Type Atomic Orbitals (1967) (7)
Quasi-Atomic Bond Analyses in the Sixth Period: II. Bond Analyses of Cerium Oxides. (2019) (7)
Expansion of r12 and r 12−1 in terms of analytical functions (1969) (7)
Numerical analysis and evaluation of normalized repeated integrals of the error function and related functions (1971) (7)
Oriented Nonspherical Atoms in Crystals Deduced from X-Ray Scattering Data (2001) (7)
Perimetric scale-shape coordinates for triatomic molecules (1997) (7)
Compact natural orbital expansions for the helium ground state (1969) (6)
Autobiography of Klaus Ruedenberg (2010) (6)
Generation of a full active configuration space basis in terms of symmetry- and spin-adapted antisymmetrized orbital products (1987) (6)
Pictorial representation of three‐dimensional electron distributions through a perspective view of contour diagrams in a set of parallel planes (1985) (6)
Localized Atomic and Molecular Orbitals. III (1966) (5)
Scalable correlated electronic structure theory (2006) (5)
LOCALIZED SELF-CONSISTENT FIELD ORBITALS IN ATOMS AND MOLECULES (1965) (4)
An expansion for four-center integrals over Slater-type orbitals† (1972) (4)
Novel pictorial approach to teaching MO concepts in polyatomic molecules (1977) (4)
A quadrupolar expansion for r 12−1 (1972) (4)
The Ring Opening of Cyclopropylidene to Allene. Global Features of the Reaction Surface (1991) (3)
Quasi-Atomic Bond Analyses in the Sixth Period: I. Relativistic Accurate Atomic Minimal Basis Sets for the Elements Cesium to Radon. (2019) (3)
Discussion on Conjugated Systems (1963) (3)
The Ring Opening of Cyclopropylidene to Allene. Key Features of the Accurate Reaction Surface. (1991) (3)
Multiple Bonding in Rhodium Monoboride. Quasi-atomic Analyses of the Ground and Low-Lying Excited States. (2021) (3)
Boulder Conference on Molecular Quantum Mechanics (1960) (3)
Erratum: Gradient extremals and steepest descent lines on potential energy surfaces [J. Chem. Phys. 98, 9707 (1993)] (1994) (3)
On the Computation of log Z and arc tan Z (1956) (2)
Atoms and interatomic bonding synergism inherent in molecular electronic wave functions. (2022) (2)
Electron densities and pp-AO occupancies in p-bonded systems (1997) (2)
The Ring Opening of Substituted Cyclopropylidenes to Substituted Allenes. The Effects of Steric and Long‐Range Electrostatic Interactions. (1991) (2)
Description of Molecules in Terms of Localized Orbitals (1973) (2)
Free Electron Model versus LCAO Model for Conjugated Systems (1953) (1)
Tables of Quantum chemistry Integrals (1967) (1)
Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei. (2022) (1)
Erratum: Comment on the Translation of Slater‐Type Atomic Orbitals (1972) (1)
Economical description of electron correlation (2007) (1)
CALCULATIONS ON ELECTRONIC SPECTRA OF CATACONDENSED AND PERICONDENSED AROMATIC HYDROCARBONS (1964) (0)
Potential Energy Surfaces of Ozone. Part 1 (2010) (0)
Deformed Minimal-Basis-Set Atomic Orbitals Intrinsic to ab-initio Wave Functions of Molecules (2003) (0)
HOW TO TREAT ELECTRONIC INTERACTION WITHIN THE FRAMEWORK OF THE FREE-ELECTRON THEORY (1955) (0)
Erratum: Coulomb Integrals over Slater‐Type Atomic Orbitals (1972) (0)
Erratum: Two‐Center Exchange Integrals between Slater‐Type Atomic Orbitals (1972) (0)
THE ORIGIN OF THE CHEMICAL BOND (1960) (0)
Erratum: Overlap Integrals over Slater‐Type Atomic Orbitals (1972) (0)
Erratum: Hybrid Integrals over Slater‐Type Atomic Orbitals (1972) (0)
Les Applications de la Mecanique Ondulatoire, a L'Etude de la Structure des Molecules. (1955) (0)
ANNUAL SUMMARY RESEARCH REPORT OF CHEMISTRY, ENGINEERING, METALLURGY, PHYSICS AND REACTOR DIVISIONS, JULY 1, 1964-JUNE 30, 1965 (1965) (0)
In memoriam Hermann Hartmann, founder of TCA, on the occasion of his 100th birthday (2014) (0)
QUANTITATIVE COMPARISON OF LCAO THEORY AND FE THEORY (1954) (0)
Determination of orbitals for use in configuration interaction calculations (1978) (0)
Chemical Applications of Group Theory. By F. A. Cotton (1964) (0)
Electronic structure, molecular bonding and potential energy surfaces (1993) (0)
Why does electron sharing lead to covalent bonding? A variational analysis (2007) (0)
ACCURATE PREDICTION OF THE VIBRATION-ROTATION CONSTANTS OF DIATOMIC MOLECULES (1972) (0)
THREE-DIMENSIONAL AND ONE-DIMENSIONAL FREE-ELECTRON MOLECULAR ORBITALS (1965) (0)
THE NATURE OF THE CHEMICAL BOND ACCORDING TO A RIGOROUS ANALYSIS OF THE MOLECULAR ENERGY (1959) (0)
ELECTRONIC SPECTRA OF AROMATIC HYDROCARBONS ON THE BASIS OF THE FREE-ELECTRON THEORY (1955) (0)
Book review (1988) (0)
Changing scene highlights III. [Iowa State University] (1979) (0)
The Ring Opening of Cyclopropylidene to Allene and the Isomerization of Allene. Ab initio Interpretation of the Electronic Rearrangements in Terms of Quasi-Atomic Orbitals. (1991) (0)

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Klaus Ruedenberg is affiliated with the following schools:

Iowa State University
Tsinghua University
University of Chicago

Klaus Ruedenberg's Academic­Influence.com Rankings

Why Is Klaus Ruedenberg Influential?

Klaus Ruedenberg's Published Works

Published Works

What Schools Are Affiliated With Klaus Ruedenberg?

Klaus Ruedenberg's AcademicInfluence.com Rankings