John Pople
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Nobel prize winning British chemist
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Chemistry
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(Suggest an Edit or Addition)According to Wikipedia, Sir John Anthony Pople was a British theoretical chemist who was awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry. Early life and education Pople was born in Burnham-on-Sea, Somerset, and attended the Bristol Grammar School. He won a scholarship to Trinity College, Cambridge, in 1943. He received his Bachelor of Arts degree in 1946. Between 1945 and 1947 he worked at the Bristol Aeroplane Company. He then returned to the University of Cambridge and was awarded his PhD in mathematics in 1951 on lone pair electrons.
John Pople'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
- Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions (1980) (11997)
- Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules (1972) (11028)
- The influence of polarization functions on molecular orbital hydrogenation energies (1973) (9689)
- Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules (1971) (7475)
- General definition of ring puckering coordinates (1975) (6226)
- Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets (1984) (6013)
- Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements (1982) (5850)
- A fifth-order perturbation comparison of electron correlation theories (1989) (5801)
- Self‐Consistent Molecular‐Orbital Methods. I. Use of Gaussian Expansions of Slater‐Type Atomic Orbitals (1969) (3416)
- Quadratic configuration interaction. A general technique for determining electron correlation energies (1987) (3326)
- Approximate molecular orbital theory (1970) (2747)
- Gaussian-2 theory for molecular energies of first- and second-row compounds (1991) (2335)
- MP2 energy evaluation by direct methods (1988) (2122)
- Gaussian-3 (G3) theory for molecules containing first and second-row atoms (1998) (2073)
- Toward a systematic molecular orbital theory for excited states (1992) (1832)
- Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB2 and AB3 Systems (1966) (1747)
- High-resolution nuclear magnetic resonance (1959) (1643)
- Electron interaction in unsaturated hydrocarbons (1953) (1640)
- Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory (1974) (1625)
- Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements (2002) (1622)
- 6‐31G* basis set for third‐row atoms (2001) (1620)
- Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation (1997) (1543)
- 6-31G * basis set for atoms K through Zn (1998) (1460)
- The performance of a family of density functional methods (1993) (1402)
- Self-consistent molecular-orbital methods. 22. Small split-valence basis sets for second-row elements (1980) (1326)
- Self‐Consistent Orbitals for Radicals (1954) (1313)
- Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap (1967) (1305)
- A direct MP2 gradient method (1990) (1245)
- Approximate Self-Consistent Molecular Orbital Theory. I. Invariant Procedures (1965) (1244)
- Gaussian‐1 theory: A general procedure for prediction of molecular energies (1989) (1141)
- Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory (1980) (1002)
- Semi-direct algorithms for the MP2 energy and gradient (1990) (966)
- Approximate fourth-order perturbation theory of the electron correlation energy (1978) (965)
- Molecular orbital theory of the electronic structure of organic compounds. I. Substituent effects and dipole moments. (1967) (962)
- Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements (1982) (941)
- Gaussian-3 theory using reduced Mo/ller-Plesset order (1999) (885)
- Gaussian-2 theory using reduced Moller--Plesset orders (1993) (871)
- Approximate Self‐Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap (1965) (756)
- Electron correlation theories and their application to the study of simple reaction potential surfaces (1978) (728)
- The effect of d-functions on molecular orbital energies for hydrocarbons (1972) (722)
- The performance of the Becke-Lee-Yang-Parr (B-LYP) density functional theory with various basis sets (1992) (695)
- Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation (1970) (670)
- Møller–Plesset theory for atomic ground state energies (1975) (639)
- Self‐consistent molecular orbital methods. XV. Extended Gaussian‐type basis sets for lithium, beryllium, and boron (1975) (603)
- Self‐Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater‐Type Orbitals. Extension to Second‐Row Molecules (1970) (588)
- Assessment of Gaussian-3 and density functional theories for a larger experimental test set (2000) (572)
- Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory (1977) (554)
- Self‐consistent molecular orbital methods. XVII. Geometries and binding energies of second‐row molecules. A comparison of three basis sets (1976) (532)
- Gaussian‐1 theory of molecular energies for second‐row compounds (1990) (532)
- Theoretical models incorporating electron correlation (2009) (532)
- Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies (1993) (527)
- Molecular orbital theory of nuclear spin coupling constants (1964) (490)
- Theory of Carbon NMR Chemical Shifts in Conjugated Molecules (1963) (455)
- Proton Magnetic Resonance of Hydrocarbons (1956) (442)
- Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities (1998) (422)
- Size-consistent Brueckner theory limited to double substitutions (1989) (403)
- Self‐Consistent Perturbation Theory. I. Finite Perturbation Methods (1968) (388)
- Q‐Chem 2.0: a high‐performance ab initio electronic structure program package (2000) (388)
- A standard grid for density functional calculations (1993) (374)
- The molecular orbital theory of chemical valency XVI. A theory of paired-electrons in polyatomic molecules (1953) (357)
- Molecular‐Orbital Theory of Diamagnetism. I. An Approximate LCAO Scheme (1962) (354)
- A method for two-electron Gaussian integral and integral derivative evaluation using recurrence relations (1988) (354)
- Gaussian-3X (G3X) theory : use of improved geometries, zero-point energies, and Hartree-Fock basis sets. (2001) (350)
- Molecular orbital theory of the electronic structure of organic compounds. XIII. Fourier component analysis of internal rotation potential functions in saturated molecules (1972) (350)
- Kohn—Sham density-functional theory within a finite basis set (1992) (344)
- Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations (1971) (343)
- Theory of Molecular Interactions. I. Molecular Orbital Studies of Water Polymers Using a Minimal Slater‐Type Basis (1970) (331)
- Nobel Lecture: Quantum chemical models (1999) (322)
- Stabilization of planar tetracoordinate carbon (1976) (319)
- Nuclear Spin Coupling Between Geminal Hydrogen Atoms (1965) (306)
- Molecular association in liquids II. A theory of the structure of water (1951) (302)
- Molecular orbital theory of the electronic structure of organic compounds. II. Spin densities in paramagnetic species (1968) (289)
- Effect of Molecular Weight and Salt Concentration on Conductivity of Block Copolymer Electrolytes (2009) (280)
- Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons (1971) (279)
- Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes (1972) (276)
- Theoretical study of blocked glycine and alanine peptide analogs (1991) (274)
- Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation (1981) (269)
- Self‐Consistent Molecular Orbital Methods. XI. Molecular Orbital Theory of NMR Chemical Shifts (1971) (269)
- Proton Magnetic Resonance Chemical Shift of Free (Gaseous) and Associated (Liquid) Hydride Molecules (1958) (267)
- Fifth order Moeller-Plesset perturbation theory: comparison of existing correlation methods and implementation of new methods correct to fifth order (1990) (254)
- The Electronic Spectra of Aromatic Molecules IV: Excited States of Odd Alternant Hydrocarbon Radicals and Ions (1955) (249)
- A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction (1994) (249)
- Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions (1971) (244)
- Induced Paramagnetic Ring Currents (1966) (238)
- Derivative studies in configuration–interaction theory (1980) (235)
- The Electronic Spectra of Aromatic Molecules II: A Theoretical Treatment of Excited States of Alternant Hydrocarbon Molecules based on Self-Consistent Molecular Orbitals (1955) (226)
- Application of ab initio molecular orbital calculations to the structural moieties of carbohydrates. 3 (1978) (223)
- Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basis (1970) (221)
- Theoretical thermochemistry. 1. Heats of formation of neutral AHn molecules (A = Li to Cl) (1985) (215)
- Age-related transparent root dentin: mineral concentration, crystallite size, and mechanical properties. (2005) (213)
- Derivative studies in hartree-fock and møller-plesset theories (2009) (210)
- Restricted Møller—Plesset theory for open-shell molecules (1991) (209)
- Molecular orbital theory of the electronic structure of organic compounds. VI. Geometries and energies of small hydrocarbons (1971) (206)
- A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogs (1986) (205)
- Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanes (1973) (204)
- The effect of quadrupole relaxation on nuclear magnetic resonance multiplets (1958) (203)
- Self‐Consistent Molecular Orbital Methods. V. Ab Initio Calculation of Equilibrium Geometries and Quadratic Force Constants (1970) (203)
- The statistical mechanics of imperfect polar gases. Part 1.—Second virial coefficients (1955) (201)
- Electronic Spectral Shifts of Nonpolar Molecules in Nonpolar Solvents (1957) (197)
- Molecular orbital theory of aromatic ring currents (1958) (194)
- CORRIGENDUM: Theoretical Studies of the Kerr Effect: I - Deviations from a Linear Polarization Law (1955) (192)
- Self‐Consistent Perturbation Theory. II. Nuclear‐Spin Coupling Constants (1968) (191)
- Transition structures for the interchange of hydrogen atoms within the water dimer (1990) (191)
- The theory of carbon chemical shifts in N.M.R. (1964) (186)
- Effect of electron correlation on theoretical equilibrium geometries (1979) (184)
- Theory of the Renner effect in the NH2 radical (1958) (181)
- The dielectric constant of an imperfect non-polar gas (1955) (175)
- Strong conformational consequences of hyperconjugation (1972) (175)
- Systematic study of the nine hydrogen-bonded dimers involving ammonia, water, and hydrofluoric acid (1975) (172)
- Molecular orbital study of the dimers (AHn)2 formed from ammonia, water, hydrogen fluoride, phosphine, hydrogen sulfide, and hydrogen chloride (1985) (171)
- Coulomb-attenuated exchange energy density functionals (1996) (171)
- Molecular orbital theory of the electronic structure of organic compounds. XXIII. Pseudorotation in saturated five-membered ring compounds (1975) (169)
- Computation of electron repulsion integrals involving contracted Gaussian basis functions (1978) (165)
- A general valence force field for diamond (1962) (164)
- The application of ab initio molecular orbital theory to the anomeric effect. A comparison of theoretical predictions and experimental data on conformations and bond lengths in some pyranoses and methyl pyranosides (1972) (163)
- Gaussian-3 theory using coupled cluster energies (1999) (160)
- Approximate self-consistent molecular orbital theory of nuclear spin coupling. I. Directly bonded carbon-hydrogen coupling constants (1970) (158)
- Ionization potentials and electron affinities of conjugated hydrocarbon molecules and radicals (1955) (158)
- Comprehensive theoretical study of isomers and rearrangement barriers of even-electron polyatomic molecules HmABHn (A, B = carbon, nitrogen, oxygen, and fluorine) (1983) (158)
- Molecular‐Orbital Theory of Diamagnetism. II. Calculation of Pascal Constants for Some Noncyclic Molecules (1962) (158)
- Structure of pH-Dependent Block Copolymer Micelles: Charge and Ionic Strength Dependence (2002) (157)
- Transport Properties of a Dense Fluid of Hard Spheres (1956) (156)
- Validity of additivity approximations used in GAUSSIAN‐2 theory (1992) (155)
- Bond alternation defects in long polyene molecules (1962) (154)
- Intensity of the Symmetry‐Forbidden Electronic Absorption Band of Formaldehyde (1957) (152)
- An investigation of the performance of a hybrid of Hartree‐Fock and density functional theory (1992) (151)
- Molecular orbital theory of the electron structure of organic compounds. XXIV. Geometries and energies of small boron compounds. Comparisons with carbocations (1975) (150)
- The molecular orbital theory of chemical valency. IV. The significance of equivalent orbitals (1950) (150)
- Molecular orbital theory of the electronic structure of organic compounds. III. Ab initio studies of charge distribution using a minimal Slater-type basis (1970) (150)
- Spin‐unrestricted character of Kohn‐Sham orbitals for open‐shell systems (1995) (150)
- Collagen Orientation and Crystallite Size in Human Dentin: A Small Angle X-ray Scattering Study (2001) (149)
- Variational configuration interaction methods and comparison with perturbation theory (2009) (148)
- The Renner effect and spin-orbit coupling (1960) (140)
- Resonance energies and charge distributions of unsaturated hydrocarbon radicals and ions (1954) (138)
- INVESTIGATION OF THE USE OF B3LYP ZERO-POINT ENERGIES AND GEOMETRIES IN THE CALCULATION OF ENTHALPIES OF FORMATION (1997) (135)
- A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivatives (1986) (133)
- Self‐Consistent Molecular Orbital Methods. XIII. An Extended Gaussian‐Type Basis for Boron (1972) (133)
- The statistical mechanics of assemblies of axially symmetric molecules - I. General theory (1954) (129)
- Molecular orbital studies of vibrational frequencies (2009) (128)
- The theory of chemical shifts in nuclear magnetic resonance I. Induced current densities (1957) (123)
- Structures of small carbon clusters: Cyclic ground state of C6 (1986) (123)
- Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations (1973) (123)
- Effectively hypervalent molecules. 2. Lithium carbide (CLi5), lithium carbide (CLi6), and the related effectively hypervalent first row molecules, CLi5-nHn and CLi6-nHn (1983) (122)
- The prism algorithm for two-electron integrals (1991) (122)
- Self‐consistent molecular orbital methods. XIX. Split‐valence Gaussian‐type basis sets for beryllium (1977) (119)
- Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical (1987) (118)
- Ab initio calculation of the vibrational force field of the water dimer (1975) (114)
- Nuclear magnetic shielding of a hydrogen atom in an electric field (1958) (113)
- Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries (1968) (112)
- The vinylidene-acetylene isomerization barrier (1981) (112)
- Direct analytic SCF second derivatives and electric field properties (1990) (112)
- Molecular orbital theory of simple carbonium ions (1972) (112)
- The Intensities of the Symmetry-forbidden Electronic Bands of Benzene (1956) (111)
- THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: II. TWO PAIRS OF TWO EQUIVALENT NUCLEI (1957) (110)
- Self‐Consistent Molecular Orbital Methods. VI. Energy Optimized Gaussian Atomic Orbitals (1970) (109)
- Theoretical thermochemistry. 2. Ionization energies and proton affinities of AHn species (A = C to F and Si to Cl); heats of formation of their cations (1987) (108)
- Molecular orbital theory of the electronic structure of organic compounds. XVI. Conformations and stabilities of substituted ethyl, propyl, and butyl cations (1972) (108)
- First and second derivatives of two electron integrals over Cartesian Gaussians using Rys polynomials (1984) (108)
- A THEORETICAL STUDY OF THE CHNO ISOMERS (1977) (107)
- Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets (1971) (107)
- Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions? (1988) (106)
- Ab initio computation of the enthalpies of some gas-phase hydration reactions (1983) (106)
- Calculation of one‐electron properties using limited configuration interaction techniques (1981) (104)
- Theory of fusion of molecular crystals I. The effects of hindered rotation (1961) (104)
- Effect of electron correlation of theoretical equilibrium geometries. 2. Comparison of third-order perturbation and configuration interaction results with experiment (1982) (103)
- Theoretical study of Si2Hn (n=0–6) and Si2H+n (n=0–7): Appearance potentials, ionization potentials, and enthalpies of formation (1991) (103)
- Structures of C4 (1981) (102)
- The calculation of spin-restricted single-determinant wavefunctions (1974) (101)
- Preliminary results on the performance of a family of density functional methods (1992) (101)
- Quantum Chemical Models (Nobel Lecture). (1999) (101)
- The crystal structure of deuterated benzene (1987) (100)
- Isomers of C20. Dramatic effect of gradient corrections in density functional theory (1993) (100)
- Theory of molecular interactions. III. A comparison of studies of H2O polymers using different molecular‐orbital basis sets (1973) (99)
- Aromaticity in small rings containing boron and carbon, ((CH)2(BH)n, n = 1,2): comarisons with isoelectronic carbocations. The decisive roles of orbital mixing and nonbonded 1,3-interactions in the structures of four-membered rings (1981) (98)
- Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations (1976) (96)
- THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: I. SYSTEMS OF TWO AND THREE NUCLEI (1957) (96)
- Approximate self-consistent molecular orbital theory of nuclear spin coupling. II. Fermi contact contributions to coupling between carbon and directly bonded atoms (1970) (95)
- Effectively hypervalent first-row molecules. 1. Octet rule violations by OLi3 and OLi4 (1982) (93)
- Nuclear magnetic resonance in diamagnetic materials. The theory of chemical shifts (1962) (93)
- Gaussian‐2 theory: Use of higher level correlation methods, quadratic configuration interaction geometries, and second‐order Mo/ller–Plesset zero‐point energies (1995) (93)
- Intermolecular energies of small water polymers (1969) (92)
- Alkyl Substituent effects on the stability of protonated benzene (1974) (91)
- Gaussian-3 theory using scaled energies (2000) (91)
- Molecular orbital theory of the electronic structures of organic compounds. 32. Conformations of glycine and related systems (1977) (89)
- Q-Chem 2.0: a high-performance ab initio electronic structure program package (2000) (89)
- The molecular orbital theory of chemical valency. V. The structure of water and similar molecules (1950) (89)
- Hartree-Fock descriptions of 1,3-dipoles. Zwitterions, 1,3-diradicals, or hypervalent species? (1987) (88)
- Dynamic Jahn-Teller effect in methane radical cation. Location of the transition structures for hydrogen scrambling and inversion (1985) (88)
- The ethyl radical: Photoionization and theoretical studies (1989) (87)
- Highly correlated systems: Structure, binding energy and harmonic vibrational frequencies of ozone (1989) (87)
- Correlation energies for AH n molecules and cations (1975) (87)
- A systematic study of the effect of triple substitutions on the electron correlation energy of small molecules (1980) (87)
- Reply to comment on "Internal rotation in conjugated molecules: substituted ethylenes and benzenes" (1993) (87)
- Molecular orbital methods in organic chemistry (1970) (86)
- A Theory of Magnetic Double Refraction (1956) (86)
- Efficient computation of two-electron - repulsion integrals and their nth-order derivatives using contracted Gaussian basis sets (1990) (86)
- The structure of some simple molecules with lone pair electrons (1953) (85)
- Two‐electron repulsion integrals over Gaussian s functions (1991) (84)
- Moeller-Plesset study of the H4CO potential energy surface (1980) (83)
- Molecular orbital study of some protonated bases (1982) (82)
- Diamagnetic Anisotropy of Electron Groups (1965) (82)
- Electromagnetic properties of compressed gases (1956) (82)
- Molecular orbital theory of the electronic structure of molecules. 34. Structures and energies of small compounds containing lithium or beryllium. Ionic, multicenter, and coordinate bonding (1977) (81)
- The statistical mechanics of assemblies of axially symmetric molecules - II. Second virial coefficients (1954) (80)
- Molecular orbital calculation of some vibrational properties of the complex between HCN and HF (1973) (80)
- Intermolecular vibrations of solid carbon dioxide (1964) (79)
- A GENERAL DEFINITION OF RING PUCKERING COORDINATES (1975) (79)
- Molecular association in liquids I. Molecular association due to lone-pair electrons (1951) (79)
- Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons (1976) (79)
- Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups (1972) (79)
- Study on Synthesis of TPA-Silicalite-1 from Initially Clear Solutions of Various Base Concentrations by in Situ Calorimetry, Potentiometry, and SAXS (2004) (77)
- Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations (1972) (76)
- High-resolution N.M.R. spectra in electric fields (1963) (76)
- Structural predictions for open-shell systems: a comparative assessment of ab initio procedures (1983) (76)
- The application of ab initio molecular orbital theory to structural moieties of carbohydrates (1974) (76)
- Energies of CH2OH, CH3O, and related compounds (1991) (75)
- Theoretical study of structures and energies of acetylene, ethylene, and vinyl radical and cation (1988) (75)
- The proton magnetic resonance spectra of conjugated aromatic hydrocarbons (1956) (73)
- Ab initio calculation of the force field of the hydrogen fluoride dimer (1976) (72)
- Finite perturbation theory for nuclear spin coupling constants (1967) (72)
- Torsional potentials of methyl rotors attached to polar linkages (1976) (71)
- A molecular orbital theory of hydrocarbons: III. Nuclear spin coupling constants (1965) (71)
- Self-consistent molecular orbital methods. XVI. Numerically stable direct energy minimization procedures for solution of Hartree-Fock equations (1976) (70)
- Empirical density functionals (1998) (70)
- Hydrogen bonds between first‐row hydrides and acetylene (1983) (69)
- The theory of chemical shifts in nuclear magnetic resonance II. Interpretation of proton shifts (1957) (69)
- Photoionization mass spectrometric study and ab initio calculations of ionization and bonding in P–H compounds; heats of formation, bond energies, and the 3B1–1A1 separation in PH+2 (1986) (68)
- Electronic states of long polyenes with alternating bond lengths (1962) (68)
- A molecular orbital theory of hydrocarbons (1965) (68)
- Approximate self-consistent molecular orbital theory of nuclear spin coupling. III. Geminal proton-proton coupling constants (1970) (67)
- Optimization of wave function and geometry in the finite basis Hartree-Fock method (1988) (67)
- A molecular orbital study of some lithium ion complexes (1983) (67)
- The analysis of complex nuclear magnetic resonance spectra (1960) (67)
- THE ANALYSIS OF NUCLEAR MAGNETIC RESONANCE SPECTRA: III. PYRIDINE AND DEUTERATED PYRIDINES (1957) (66)
- The development of organized structures in polyethylene crystallized from a sheared melt, analyzed by WAXS and TEM (1999) (64)
- Neutron diffraction at 23 K and ab initio molecular-orbital studies of the molecular structure of acetamide (1980) (64)
- Molecular orbital theory of the electronic structure of molecules. 39. Highly unusual structures of electron-deficient carbon compounds. Reversal of van't Hoff stereochemistry in BBC ring systems (1979) (64)
- Intrafibrillar Mineral May be Absent in Dentinogenesis Imperfecta Type II (DI-II) (2001) (64)
- The Lennard-Jones lecture. Intermolecular binding (1982) (63)
- Constitutional Isomers of Dendrimer-like Star Polymers: Design, Synthesis, and Conformational and Structural Properties (2000) (63)
- The structure and stability of dications derived from methane (1982) (62)
- Theoretical thermochemistry. 4. Ionization energies and proton affinities of AHn species (A = lithium to boron and sodium to aluminum): geometries and enthalpies of formation of their cations (1988) (61)
- Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa) (1992) (61)
- Gradient theory applied to the Brueckner doubles method (1991) (61)
- Molecular orbital theory of the electronic structure of organic compounds. XXI. Rotational potentials for germinal methyl groups (1974) (60)
- Electric polarizability of atoms and molecules (1957) (59)
- A theory of fusion of molecular crystals—II: Phase diagrams and relations with solid state transitions (1961) (59)
- The structure and stability of the O2+2 dication: a dramatic failure of Møller—Plesset perturbation theory (1991) (59)
- The lowest singlet potential surface of formaldehyde (1981) (59)
- Cyclic C3 structures (1981) (58)
- The ground-state singlet potential surface for C2H4 (1982) (58)
- Computing molecular electrostatic potentials with the PRISM algorithm (1993) (58)
- Approximate self-consistent molecular orbital theory of nuclear spin coupling. IV. Vicinal proton-proton coupling constants in substituted ethanes and ethylenes and related compounds (1970) (58)
- The photoelectron spectrum of butatriene (1974) (57)
- Rearrangement and dissociative reactions of the methanol radical cation (CH3OH.bul.+): a comparison of theory and experiment (1991) (56)
- Quadratic configuration interaction: Reply to comment by Paldus, Cizek, and Jeziorski (1989) (55)
- Isomers of C24. Density functional studies including gradient corrections (1994) (55)
- The molecular orbital theory of chemical valency IX. The interaction of paired electrons in chemical bonds (1951) (54)
- Self‐Consistent Molecular‐Orbital Methods. VII. Convergence of Gaussian Expansions of Slater‐Type Atomic Orbitals in Calculations of First‐ and Second‐Order Properties (1970) (54)
- Ab initio structures of allyllithium (1978) (54)
- Size-consistent Brueckner theory limited to double and triple substitutions (1990) (54)
- The stability of fluorovinylidene and difluorovinylidene (1981) (54)
- Small elemental clusters. I. The structures of Be2, Be3, Be4, and Be5 (1980) (53)
- An ab initio molecular orbital study of the potential energy surface of the N2H → N2 + H system (1984) (53)
- Molecular orbital theory of the electronic structure of organic compounds. XX. Protonated cyclopropane cations with a polarized basis set (1974) (53)
- The statistical mechanics of imperfect polar gases. Part 2.—Dielectric polarization (1955) (52)
- Molecular Orbital Theory of Diamagnetism. IV. Anisotropic Properties of Benzene (1964) (51)
- Molecular orbital theory of the electronic structure of molecules. 35. .beta.-Substituent effects on the stabilities of ethyl and vinyl cations. Comparison with isoelectronic methyl boranes. The relative importance of hyperconjugative and inductive effects (1977) (51)
- Molecular orbital theory of the electronic structure of organic compounds. XV. Protonation of benzene (1972) (51)
- Molecular orbital theory of the electronic structure of molecules. 30. Structure and energy of the phenyl cation (1976) (51)
- Morphology and thermodynamic properties of a copolymer with an electronically conducting block: poly(3-ethylhexylthiophene)-block-poly(ethylene oxide). (2012) (49)
- Atomic electron populations by molecular orbital theory (1968) (49)
- Morphology of thermoplastic elastomers: Elastomeric polypropylene (2002) (49)
- Molecular oribital theory of the electronic structure of organic compounds. IX. n .far..pi.* Transition energies in small molecules (1972) (49)
- Hydrogen bonds between hydrogen halides and unsaturated hydrocarbons (1982) (48)
- Relative stability of 1,2-difluoroethylenes (1977) (48)
- Ordered Phases in Aqueous Solutions of Diblock Oxyethylene/Oxybutylene Copolymers Investigated by Simultaneous Small-Angle X-ray Scattering and Rheology (1997) (48)
- Counterion Condensation in Nafion (2011) (47)
- Shear-Induced Orientational Transitions in the Body-Centered Cubic Phase of a Diblock Copolymer Gel (1998) (47)
- Rotational isomerism in aldehydes (1960) (46)
- Gaussian-3 theory: a variation based on third-order perturbation theory and an assessment of the contribution of core-related correlation (1999) (45)
- Theoretical study of the C–H bond dissociation energy of acetylene (1989) (45)
- 1,2-Dilithioethane. A molecular orbital study (1981) (45)
- Approximate self-consistent molecular orbital theory of nuclear spin coupling. V. Proton-proton coupling constants in substituted benzenes (1970) (44)
- Accurate theoretical estimates of the electron affinities of AHn molecules by isogyric comparisons. Proton affinities of AHn− anions (1988) (44)
- The molecular-orbital and equivalent-orbital approach to molecular structure (1957) (44)
- Deficiencies of MINDO/3 semiempirical theory (1975) (44)
- Modeling the potential of a charge distribution (1992) (44)
- Theoretical study of the ethenyl radical in the electronic ground and excited states (1985) (43)
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- New Fields in Molecular Spectroscopy (1980) (0)
- Time-Resolved X-ray Rheology Applied to Crystallizable Polymers (1999) (0)
- Morphology of Thermoplastic Elastomers:Stereoblock Polypropylene (2002) (0)
- Protonated hydronium dication, HâO/sup 2 +/. Hydrogen-deuterium exchange of DâH¹â·O/sup +/ in HF:SbFâ and DHâ¹â·O/sup +/ in DF:SbFâ and theoretical calculations (1986) (0)
- Shell Analogs of Closed Shell Reaction Paths : The Sw 2 ’ Case 8 (0)
- MO-BERECHNUNGEN AN CARBONIUMIONEN 3. MITT. BARRIEREN IN AETHYLKATIONEN (1970) (0)
- Theoretical Study of B2H+ 5, B2H+ 6, and B2H6. (1989) (0)
- REMARKABLE STABILITIES, GEOMETRIES, AND ELECTRONIC STATES OF LITHIUM‐SUBSTITUTED CARBENIUM IONS, CLI3‐NHN+ (N = 0‐3), AND THE CORRESPONDING RADICALS (1982) (0)
- Theoretical Study of B2H+ 3, B2H+ 2, and B2H+. (1990) (0)
- Transgenic Mice Overexpressing Tgf-B2 Have Altered Biomineralization of Dentin (2005) (0)
- EFFECTIVELY HYPERVALENT MOLECULES. 2. LITHIUM CARBIDE (CLI5), LITHIUM CARBIDE E (CLI6), AND THE RELATED EFFECTIVELY HYPERVALENT FIRST ROW MOLECULES, CLI5-NHN AND CLI6-NHN (1983) (0)
- Theoretical studies of the interaction of H2O with small clusters of beryllium atoms (2009) (0)
- Flow behaviour of liquid crystal polymers as revealed by x-ray rheology (1996) (0)
- Flow-induced structures in polymer blends containing a liquid-crystalline polymer (1994) (0)
- MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 23, PSEUDOROTATION IN SATURATED FIVE‐MEMBERED RING COMPOUNDS (2002) (0)
- Theoretical Studies of the Structures of Molecular Ions (1983) (0)
- Thermodynamic Interactions in Organometallic Block Copolymers (2002) (0)
- Molecular Orbital Theory of the Conformation of Small Organic Molecules (1974) (0)
- Reply to Comment on ``Computing molecular electrostatic potentials with the PRISM algorithm'' (1994) (0)
- Ship-in-Bottle Photochemistry RPM-1: A Recyclable Nanoporous Material Suitable for Ship-In-Bottle Synthesis and Large Hydrocarbon Sorption** (2003) (0)
- Complex Phases in Block Copolymer Solutions (1997) (0)
- Effectively Hypervalent Molecules. Part 3. Hypermetalation involving Sodium: ONa3, ONa4, HONa2, and HONa3 (1985) (0)
- Evolution of Quantum Theory (2000) (0)
- Molecular Physics: An International Journal at the Interface Between Chemistry and Physics (2006) (0)
- STUDY OF THE MOLECULAR ORIENTATION IN CRYSTALLINE AND AMORPHOUS FRACTIONS OF POLYETHYLENE TEREPHTHALATE FIBRES (1969) (0)
- of electron correlation.A single computation at third order (1983) (0)
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