Roy McWeeny
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British chemist
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Chemistry
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(Suggest an Edit or Addition)According to Wikipedia, Roy McWeeny was a British academic physicist and chemist. McWeeny was born in Bradford, Yorkshire in May 1924. His first degree was in physics from the University of Leeds. He then obtained a D.Phil. in mathematical physics and quantum theory under the supervision of Charles Coulson at the Mathematical Institute, University of Oxford.
Roy McWeeny'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
- Methods Of Molecular Quantum Mechanics (1969) (1761)
- Some Recent Advances in Density Matrix Theory (1960) (1110)
- On the Einstein-Podolsky-Rosen Paradox (2000) (714)
- Perturbation Theory for the Fock-Dirac Density Matrix (1962) (536)
- Self‐Consistent Perturbation Theory. II. Extension to Open Shells (1968) (345)
- Quantum theory of molecular electronic structure (1980) (313)
- The density matrix in many-electron quantum mechanics I. Generalized product functions. Factorization and physical interpretation of the density matrices (1959) (304)
- Ring currents and proton magnetic resonance in aromatic molecules (1958) (267)
- Handbook of molecular physics and quantum chemistry (2003) (247)
- Self‐Consistent Perturbation Theory. I. General Formulation and Some Applications (1966) (186)
- The density matrix in many-electron quantum mechanics II. Separation of space and spin variables; spin coupling problems (1961) (164)
- The density matrix in self-consistent field theory I. Iterative construction of the density matrix (1956) (158)
- Coulson's Valence (1979) (146)
- On the Origin of Spin‐Hamiltonian Parameters (1965) (143)
- Self‐Consistent Group Calculations on Polyatomic Molecules. I. Basic Theory with an Application to Methane (1965) (133)
- X-ray scattering by aggregates of bonded atoms. I. Analytical approximations in single-atom scattering (1951) (133)
- Symmetry: An Introduction to Group Theory and Its Applications (2002) (117)
- Studies in Configuration Interaction. I. Matrix Elements between Spin-Coupled Functions (1966) (110)
- The valence bond theory of molecular structure - I. Orbital theories and the valence-bond method (1954) (103)
- A quantum-mechanical study of the water molecule (1960) (97)
- On the basis of orbital theories (1955) (95)
- A spin‐free form of valence bond theory (1988) (94)
- Approximate ab initio calculations on polyatomic molecules (1967) (94)
- VB2000: Pushing valence bond theory to new limits (2002) (89)
- The density matrix in may-electron quantum mechanics III. Generalized product functions for beryllium and four-electron ions (1963) (89)
- The valence-bond theory of molecular structure - III. Cyclobutadiene and benzene (1955) (86)
- SCF theory for multiple perturbations (1977) (81)
- X-ray scattering by aggregates of bonded atoms. III. The bond scattering factor: simple methods of approximation in the general case (1953) (80)
- Charge Densities in Conjugated Systems (1951) (77)
- The Electronic Structure and Spectra of some Nitrogen Heterobenzenes (1957) (76)
- Valence-electron-only calculations of electronic structure (1973) (74)
- The geometries of and bonding in certain transition metal complexes (1969) (68)
- The valence-bond theory of molecular structure II. Reformulation of the theory (1954) (67)
- SCF theory for excited states (1974) (67)
- Quantum Systems in Chemistry and Physics. Trends in Methods and Applications (1997) (64)
- Symmetry properties of natural orbitals and geminals I. Construction of spin‐ and symmetry‐adapted functions (1968) (60)
- Zero‐Field Splitting of Molecular Zeeman Levels (1961) (59)
- Self-consistent perturbation theory (1977) (56)
- The density matrix in self-consistent field theory II. Applications in the molecular orbital theory of conjugated systems (1956) (55)
- The calculation of spin-orbit splitting and g tensors for small molecules and radicals (1973) (54)
- Spins in chemistry (1970) (52)
- Gaussian Approximations, to Wave Functions (1950) (50)
- The Computation of Wave Functions in Momentum Space - I: The Helium Atom (1949) (48)
- Time-dependent Hartree-Fock calculations of dispersion energy (1985) (47)
- New Trends in Quantum Systems in Chemistry and Physics (2002) (43)
- A Self-consistent Calculation of the Graphite π Band (1959) (43)
- The use of biorthogonal sets in valence bond calculations (1975) (42)
- The Computation of Wave Functions in Momentum Space - II: The Hydrogen Molecule Ion (1949) (42)
- Criteria for bond orbitals and optimum hybrids (1968) (41)
- Natural Units in Atomic and Molecular Physics (1973) (41)
- The Diamagnetic Anisotropy of Large Aromatic Systems: Parts I and II (1951) (39)
- Ring Currents in Aromatic Molecules (1962) (39)
- The interaction of two electronic systems at short and medium range (1970) (38)
- The Theory of Pair-Correlated Wave Functions (1966) (37)
- Molecular electronic structure (2003) (36)
- Quantum Mechanics of the H2–H2 Interaction. III. Nonorthogonal SCF—GF Calculations in the One‐Configuration Approximation (1967) (36)
- Self-consistent perturbation thèory (1968) (36)
- Multi-configuration SCF calculations on LiH (1970) (36)
- Some remarks on multiconfiguration time-dependent Hartree–Fock theory (1983) (35)
- The density matrix in self-consistent field theory - III. Generalizations of the theory (1957) (33)
- X-ray scattering by aggregates of bonded atoms. IV. Applications to the carbon atom (1954) (31)
- Density functions and density functionals (1994) (30)
- Orbital energies and Koopmans' theorem in open-shell Hartree-Fock theory (1972) (30)
- An Overview of Molecular Quantum Mechanics (1992) (30)
- A matrix partitioning approach to the calculation of intermolecular potentials. General theory and some examples (1990) (30)
- Uniform electron gas from the Colle-Salvetti functional: Missing long-range correlations (2001) (29)
- Quantum mechanics of the anharmonic oscillator (1948) (29)
- X‐ray scattering by aggregates of bonded atoms. II. The effect of the bonds: with an application to H2 (1952) (27)
- Gauge invariance and the magnetic properties of molecules (1971) (27)
- Valence bond theory: Progress and prospects (1990) (26)
- Calculations of frequency-dependent properties by multiconfiguration time-dependent Hartree-Fock theory (1982) (26)
- Shape and similarity: two aspects of molecular recognition (1991) (26)
- Hartree-Fock Theory with Nonorthogonal Basis Functions (1959) (25)
- Magnetic properties of conjugated molecules (1971) (25)
- The Diamagnetic Anisotropy of Large Aromatic Systems: III Structures with Hexagonal Symmetry (1951) (24)
- Multi-configuration SCF calculations (1968) (23)
- Valence-Bond Calculations of the Potential-Energy Surface for CH4-)Ch3+h (1994) (23)
- An ab initio form of classical valence‐bond theory (1999) (23)
- On the calculation of inner shell ionization energies and E.S.C.A. shifts (1972) (22)
- Effective hamiltonians and orbital optimization (1975) (22)
- Hybridization in valence bond theory: The water molecule (1988) (21)
- Classical structures in modern valence bond theory (1988) (21)
- SCF theory for excited states: II. Some applications to hole states of free atoms (1976) (21)
- Molecular MCSCF calculations by direct minimization (1975) (20)
- Spin polarization effects in paramagnetic molecules calculations on the NH2 radical (1963) (20)
- Quantum mechanics : methods and basic applications (1973) (19)
- Valence Bond Theory (1992) (19)
- Perturbation calculations of molecular interaction energies: an example, HF....HF (1986) (18)
- On the nature of the oxygen double bond (1991) (18)
- Approximation methods for all-electron calculations. The formaldehyde molecule (1968) (17)
- The Diamagnetic Anisotropy of Large Aromatic Systems IV: The Polyacenes (1952) (17)
- Errata: Charge Densities in Conjugated Systems (1952) (16)
- Separability of Quantum Systems: A Density Matrix Approach (1998) (16)
- Present Status of the Correlation Problem (1976) (16)
- Fundamentals of Self-Consistent-Field (SCF), Hartree-Fock (HF), Multi-Configuration (MC)SCF and Configuration Interaction (CI) schemes (1985) (16)
- QUANTUM THEORY OF ATOMS AND MOLECULES. (1969) (16)
- Reactivity Indices in Conjugated Molecules: The Present Position (1966) (15)
- Valence bond theory: A tribute to the pioneers of 1927-1935 (1989) (15)
- Electronic Absorption Spectra of Heterocyclic Systems I: A Comparison of Theoretical Methods: Pyridine and Pyrazine (1957) (15)
- The electron affinity of H2 : a valence bond study (1992) (14)
- The Electron Correlation Problem (1992) (13)
- Currents, kinetic energy, and molecular magnetism (1986) (12)
- Problems in electron propagator calculations of the correlation energy (1982) (12)
- Electron density and response theory (1985) (11)
- The Diamagnetic Anisotropy of Large Aromatic Systems V: Interpretation of the Results (1953) (11)
- Pauling’s resonating valence bond theory of metals: some studies on lithium clusters (1997) (11)
- Comment on the Calculation of Zero‐Field Splittings (1961) (10)
- Quantum Mechanics: Principles And Formalism (1972) (10)
- Weak Interactions Between Molecules and Their Physical Interpretation (1991) (10)
- The nature of electron correlation in molecules (2009) (10)
- Spin Densities and the Heisenberg Exchange Interaction (1965) (9)
- SOLID-STATE AND MOLECULAR THEORY GROUP. (1954) (9)
- SPIN DENSITY OF SPIN-FREE VALENCE BOND WAVE FUNCTIONS AND ITS IMPLEMENTATION IN VB2000 (2008) (9)
- Density functional theory for open‐shell systems using a local‐scaling transformation scheme. I. Single‐density energy functional (1997) (9)
- Correlation energy and the use of Linnett-type orbitals in VB calculations for benzene and pyridine (1991) (8)
- Time-dependent Hartree-Fock theory and its multiconfiguration generalization (1983) (8)
- Molecular wavefunctions in geminal product approximation (1980) (8)
- Note on the iterative method in nuclear problems (1949) (7)
- Simple models for large-molecule calculations (1984) (7)
- Molecular interactions: a study of charge transfer effects (1995) (7)
- Studies in Configuration Interaction. II. Determination of Charge‐ and Spin‐Density Functions in π‐Electron Systems (1968) (6)
- Using group (or Loge) functions to explore the transferability of chemical bonds (1977) (6)
- Charles alfred coulson (1992) (6)
- Separability in Quantum Mechanics (1997) (6)
- Diamagnetic Anisotropy of p‐Polyphenyls (1949) (5)
- Ionization and attachment in valence bond theory (1996) (5)
- The generalized SCF transition operator (1978) (5)
- Core-hole States and the Koopmans Theorem (1996) (5)
- A STUDY OF THE C-LI BOND IN METHYLLITHIUM AND OF THE POTENTIAL-ENERGY SURFACE FOR BOND BREAKING (1995) (4)
- Spiers Memorial Lecture. Quantum chemistry: the first seventy years. (2007) (3)
- Some Unsolved Problems in Density Matrix Theory and Density Functional Theory (2003) (3)
- Some Applications of Projection Operators (1975) (3)
- Fundamental problems in the calculation of interaction potentials (1988) (3)
- Weak Interactions Between Molecules (2018) (3)
- Molecules in the physico-chemical environment : spectroscopy, dynamics and bulk properties (2003) (2)
- Discussion on Statistical Theory of Atoms (1963) (2)
- CHAPTER 1 – GROUPS (1963) (2)
- Inside story—some scientific reminiscences (1996) (2)
- Valence bond theory a re-examination of concepts and methodology (1999) (2)
- LOCALITY AND NONLOCALITY IN QUANTUM MECHANICS : A TWO-PROTON EPR EXPERIMENT (1999) (2)
- Introducing the Hamiltonian (1973) (1)
- CHAPTER 5 – GENERAL THEORY OF REPRESENTATIONS (1972) (1)
- The Molecule as a Many-Electron System: Electron Densities and Molecular Properties (1989) (1)
- The European Workshop ‘Quantum Systems in Chemistry and Physics’ (1997) (1)
- Symbols in science (2001) (1)
- Different Orbitals for Different Spins: A Study of Bond Breaking in (H‐Li‐H)− (1991) (1)
- CHAPTER 4 – GENERAL FORMULATION OF QUANTUM MECHANICS (1972) (0)
- Density matrix theory — a retrospective (2003) (0)
- CHAPTER 2 – LATTICES AND VECTOR SPACES (1963) (0)
- SCF THEORY OF OPEN-SHELL SYSTEMS, (1963) (0)
- Old and new approaches in valence bond theory (1990) (0)
- Simple molecular wavefunctions with correlation corrections (1983) (0)
- CHAPTER 6 – APPLICATIONS INVOLVING ALGEBRAIC FORMS (1963) (0)
- CHAPTER 3 – POINT AND SPACE GROUPS (1963) (0)
- Molecular Orbitals (1966) (0)
- Locality and nonlocality in quantum mechanics: A two-proton EPR experiment * Dedicated to George Hall—a master-builder of mathematical models. (1999) (0)
- Applications of Quantum Mechanics to Molecules Containing Heavy Atoms. (1970) (0)
- CHAPTER 4 – REPRESENTATIONS OF POINT AND TRANSLATION GROUPS (1963) (0)
- CHAPTER 3 – MATHEMATICAL DIGRESSION (1972) (0)
- ON THE NON-ORTHOGONALITY PROBLEM FOR INTERACTING ELECTRONIC SYSTEMS (1961) (0)
- CHAPTER 2 – SOME SIMPLE SOLUTIONS OF SCHRÖDINGER'S EQUATION (1972) (0)
- Quantum Chemistry (1972) (0)
- The European Workshop 'Quantum Systems in Chemistry and Physics' (1997) (0)
- The Quantum Mechanics of Cohesion (2007) (0)
- CHAPTER 8 – APPLICATIONS INVOLVING TENSORS AND TENSOR OPERATORS (1963) (0)
- CHAPTER 7 – APPLICATIONS INVOLVING FUNCTIONS AND OPERATORS (1963) (0)
- Quantum systems in chemistry and physics : Granada, Spain, 1998 (2000) (0)
- JUSTIFICATION OF THE ONE-BODY MODEL FOR AN ELECTRON OUTSIDE A $sub 4$CORE$sub 4$ WITH APPLICATIONS TO LITHIUM AND SODIUM (1966) (0)
- CHAPTER 1 – PHYSICAL BASIS OF QUANTUM THEORY (1972) (0)
- CHAPTER 5 – IRREDUCIBLE REPRESENTATIONS (1963) (0)
- Quantum Systems in Chemistry and Physics Volume 2 (2002) (0)
- SPIN POLARIZATION EFFECTS IN PARAMAGNETIC MOLECULES (1960) (0)
- ERRATUM: The Diamagnetic Anisotropy of Large Aromatic Systems: Parts I and II (1951) (0)
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