Nicholas C. Handy
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British chemist
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(Suggest an Edit or Addition)According to Wikipedia, Nicholas Charles Handy was a British theoretical chemist. He retired as Professor of quantum chemistry at the University of Cambridge in September 2004. Education and early life Handy was born in Wiltshire, England and educated at Clayesmore School. He studied the Mathematical Tripos at the University of Cambridge and completed his PhD on theoretical chemistry supervised by Samuel Francis Boys.
Nicholas C. Handy'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
- A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) (2004) (9733)
- Left-right correlation energy (2001) (1221)
- Development and assessment of new exchange-correlation functionals (1998) (1142)
- Reaction path Hamiltonian for polyatomic molecules (1980) (1095)
- Improving virtual Kohn-Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities (1998) (735)
- On the evaluation of analytic energy derivatives for correlated wave functions (1984) (729)
- A new parametrization of exchange–correlation generalized gradient approximation functionals (2001) (584)
- A new determinant-based full configuration interaction method (1984) (465)
- Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds (1999) (415)
- Size-consistent Brueckner theory limited to double substitutions (1989) (403)
- Assessment of a Coulomb-attenuated exchange-correlation energy functional. (2006) (393)
- Assessment of a new local exchange functional OPTX (2001) (388)
- New exchange-correlation density functionals: The role of the kinetic-energy density (2002) (387)
- The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH2 and other molecular effects (1986) (356)
- Extensions and tests of “multimode”: a code to obtain accurate vibration/rotation energies of many-mode molecules (1998) (356)
- Quadrature schemes for integrals of density functional theory (1993) (299)
- Variational calculation of vibration-rotation energy levels for triatomic molecules (1975) (278)
- New generalized gradient approximation functionals (2000) (277)
- Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory (2000) (256)
- On the convergence of the Møller-Plesset perturbation series (1985) (226)
- The variational method for the calculation of RO-vibrational energy levels (1986) (226)
- Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water (1981) (221)
- Restricted Møller—Plesset theory for open-shell molecules (1991) (209)
- The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule (1986) (208)
- The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule (1982) (207)
- The elimination of singularities in derivative calculations (1985) (202)
- The harmonic frequencies of benzene (1992) (197)
- Study of methane, acetylene, ethene, and benzene using Kohn-Sham theory (1993) (196)
- Benchmark full configuration-interaction calculations on HF and NH2 (1986) (193)
- Exchange functionals and potentials (1996) (191)
- Full CI calculations on BH, H2O, NH3, and HF (1983) (186)
- The determination of energies and wavefunctions with full electronic correlation (1969) (186)
- A determinant based full configuration interaction program (1989) (184)
- On the determination of excitation energies using density functional theory (2000) (182)
- Ab initio calculation of anharmonic constants for a transition state, with application to semiclassical transition state tunneling probabilities (1990) (180)
- The adiabatic approximation (1996) (179)
- Predicting the binding energies of H-bonded complexes: A comparative DFT study (1999) (177)
- Gradient techniques for open‐shell restricted Hartree–Fock and multiconfiguration self‐consistent‐field methods (1979) (176)
- LONG-RANGE BEHAVIOR OF HARTREE--FOCK ORBITALS. (1969) (163)
- The calculation of frequency‐dependent polarizabilities as pseudo‐energy derivatives (1991) (157)
- The derivation of vibration-rotation kinetic energy operators in internal coordinates. II (1997) (152)
- Spin‐unrestricted character of Kohn‐Sham orbitals for open‐shell systems (1995) (150)
- Efficient calculation of rovibrational eigenstates of sequentially bonded four‐atom molecules (1993) (149)
- On the necessity of f basis functions for bending frequencies (1988) (144)
- The role of the basis set: Assessing density functional theory (2003) (144)
- A theoretical determination of the rovibrational energy levels of the water molecule (1987) (143)
- On the quantum mechanical implications of classical ergodicity (1979) (140)
- The density functional calculation of nuclear shielding constants using London atomic orbitals (1995) (139)
- Density functionals and dimensional renormalization for an exactly solvable model (1993) (135)
- An efficient procedure for the calculation of the vibrational energy levels of any triatomic molecule (1986) (132)
- Higher analytic derivatives. IV. Anharmonic effects in the benzene spectrum (1992) (130)
- The calculation of higher-order energies in the many-body perturbation theory series (1985) (128)
- A variational method for the calculation of ro-vibronic levels of any orbitally degenerate (Renner-Teller) triatomic molecule (1984) (127)
- Dynamical and Nondynamical Correlation (1996) (126)
- A variational method for the calculation of spin-rovibronic levels of Renner-Teller triatomic molecules (1990) (120)
- A variational method for the calculation of vibrational levels of any triatomic molecule (1982) (118)
- Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical (1987) (118)
- Anharmonic corrections to vibrational transition intensities (1990) (116)
- Multi-root configuration interaction calculations (1980) (116)
- Open-shell M∅ller—Plesset perturbation theory (1991) (116)
- The development of new exchange-correlation functionals (1998) (115)
- A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracy (1969) (114)
- Dynamic correlation (2001) (113)
- Experimental and theoretical anharmonicity for benzene using density functional theory (2000) (113)
- Frequency dependent hyperpolarizabilities with application to formaldehyde and methyl fluoride (1990) (113)
- Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets (1992) (112)
- The Loop-Driven Graphical Unitary Group Approach: A Powerful Method for the Variational Description of Electron Correlation (1980) (105)
- Multiresolution quantum chemistry in multiwavelet bases: time-dependent density functional theory with asymptotically corrected potentials in local density and generalized gradient approximations (2005) (105)
- AB-initio prediction of properties of carbon dioxide, ammonia, and carbon dioxide...ammonia (1985) (105)
- Anharmonic vibrational properties of CH2F2 : A comparison of theory and experiment (1991) (104)
- Unlimited full configuration interaction calculations (1989) (101)
- A condition to remove the indeterminacy in interelectronic correlation functions (1969) (100)
- Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods (1995) (100)
- Full CI results for Be2 and (H2)2 in large basis sets (1983) (100)
- The determination of hyperpolarisabilities using density functional theory (1993) (100)
- A first solution, for LiH, of a molecular transcorrelated wave equation by means of restricted numerical integration (1969) (94)
- The calculation of frequency‐dependent hyperpolarizabilities including electron correlation effects (1992) (93)
- Projected unrestricted Mo/ller–Plesset second‐order energies (1988) (87)
- Exchange‐correlation potentials (1996) (87)
- The vibrational energy levels of ammonia (1999) (84)
- Potential Energy Surface and Vibrational−Rotational Energy Levels of Hydrogen Peroxide (1998) (84)
- Analytic energy second derivatives for general MCSCF wave functions (1984) (83)
- Hydration of UO22+ and PuO22+ (1999) (83)
- Spin contamination in single-determinant wavefunctions (1991) (82)
- Analytic Second Derivatives of the Potential Energy Surface (1993) (82)
- The prediction of spectroscopic properties from quartic correlated force fields: HCCF, HFCO, SiH+3 (1990) (81)
- A study of O3, S3, CH2, and Be2 using Kohn–Sham theory with accurate quadrature and large basis sets (1993) (81)
- Assessment of exchange correlation functionals (2000) (80)
- A numerically stable procedure for calculating Møller-Plesset energy derivatives, derived using the theory of Lagrangians (1989) (80)
- A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum (1993) (80)
- Nuclear shielding constants by density functional theory with gauge including atomic orbitals (2000) (80)
- Vibration-rotation coordinates and kinetic energy operators for polyatomic molecules (1991) (80)
- Vibrational spectra of furan, pyrrole, and thiophene from a density functional theory anharmonic force field. (2003) (79)
- Ab initio prediction of the vibrational-rotational energy levels of hydrogen peroxide and its isotopomers (2001) (77)
- Variational calculation of low-lying and excited vibrational levels of the water molecule (1976) (76)
- A general purpose exchange-correlation energy functional (1993) (74)
- Density functional calculations, using Slater basis sets, with exact exchange (2003) (74)
- A variational method for the determination of the vibrational (J = 0) energy levels of acetylene, using a Hamiltonian in internal coordinates (1988) (72)
- The vibrations of H2O2, studied by “multimode,” with a large amplitude motion (2000) (71)
- Optimized Lieb-Oxford bound for the exchange-correlation energy (1999) (70)
- Theoretical assignment of the visible spectrum of singlet methylene (1991) (70)
- The analytic evaluation of second-order møller-plesset (MP2) dipole moment derivatives (1987) (69)
- On the high accuracy of mp2-optimised geometmes and harmonic frequencies with large basis sets (1987) (68)
- Study of excited states of furan and pyrrole by time-dependent density functional theory (2002) (67)
- Theoretical spin–rovibronic 2A1(Πu)–2B1 spectrum of the H2O+, HDO+, and D2O+ cations (1993) (67)
- Evaluation of in density functional theory. (2007) (66)
- THE VIBRATIONS OF FORMALDEHYDE (1995) (66)
- Semiclassical eigenvalues for non-separable bound systems from classical trajectories: The degenerate case (1976) (65)
- Theoretical rotational–vibrational spectrum of H2S (1989) (65)
- Generalization of the direct configuration interaction method to the Hartree–Fock interacting space for doublets, quartets, and open‐shell singlets. Applications to NO2 and NO2− (1979) (64)
- The equilibrium structure of HCN (1992) (64)
- Vibrational circular dichroism of propylene oxide (1988) (62)
- Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene (1988) (62)
- Vibration–rotation variational calculations: Precise results on HCN up to 25 000 cm−1 (1993) (62)
- A variational method for the calculation of spin-rovibronic energy levels of triatomic molecules with three interacting electronic states (2000) (62)
- Semiclassical eigenvalues for non-separable bound systems from classical trajectories: the higher energy levels (1977) (62)
- Efficient calculation of vibrational magnetic dipole transition moments and rotational strengths (1987) (61)
- Excitation energies of benzene from Kohn–Sham theory (1999) (61)
- Gradient theory applied to the Brueckner doubles method (1991) (61)
- Thomas–Fermi–Dirac–von Weizsäcker models in finite systems (2001) (59)
- Toward coupled-cluster accuracy in the prediction of nuclear shielding constants: a simple and efficient DFT approach (1999) (59)
- A reaction surface Hamiltonian study of malonaldehyde. (2006) (59)
- Generalization of analytic energy third derivatives for the RHF closed‐shell wave function: Derivative energy and integral formalisms and the prediction of vibration–rotation interaction constants (1986) (58)
- Convergence of projected unrestricted Hartee-Fock Moeller-Plesset series. (1988) (57)
- The binding energies of small Be clusters (1986) (56)
- The vibrational levels of ammonia. (2002) (55)
- Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field (1992) (54)
- Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives (1987) (54)
- Stationary points on the potential energy surfaces of (C2H2)2, (C2H2)3, and (C2H4)2 (1988) (54)
- Size-consistent Brueckner theory limited to double and triple substitutions (1990) (54)
- Transition states from molecular symmetry groups: Analysis of non-rigid acetylene trimer (1991) (54)
- Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential. (2007) (52)
- ON THE ADIABATIC CONNECTION METHOD, AND SCALING OF ELECTRON-ELECTRON INTERACTIONS IN THE THOMAS-FERMI LIMIT (1996) (52)
- Vibrational contributions to static polarizabilities and hyperpolarizabilities (1994) (52)
- On the representation of potential energy surfaces of polyatomic molecules in normal coordinates (2002) (51)
- Theoretical study of the Renner-Teller à 2A1-[Xtilde] 2B1 system of NH2 (1994) (51)
- A dynamical correlation functional (2002) (51)
- On the representation of potential energy surfaces of polyatomic molecules in normal coordinates: II. Parameterisation of the force field (2003) (49)
- Ab initio calculation for properties of hydrogen bonded complexes H3N⋯HCN, HCN⋯HCN, HCN⋯HF, H2O⋯HF (1986) (49)
- Higher analytic derivatives. II. The fourth derivative of self‐consistent‐field energy (1991) (49)
- Studies using the CASSCF wavefunction (1982) (48)
- Quantum Monte Carlo calculations on Be and LiH (1985) (48)
- Density functional predictions for magnetizabilities and nuclear shielding constants (1999) (48)
- The accurate calculation of molecular properties by ab initio methods (1988) (47)
- A study of the ground electronic state of hydrogen peroxide (1989) (47)
- Variational calculations of rovibrational states: a precise high-energy potential surface for HCN (1990) (47)
- Comparison and assessment of different forms of open shell perturbation theory (1992) (46)
- Kohn-Sham calculations on open-shell diatomic molecules (1993) (46)
- Bounds for Coulomb energies (1980) (46)
- Energies and Expectation Values for Be by the Transcorrelated Method (1969) (46)
- The Feenberg series. An alternative to the Møller-Plesset series (1993) (46)
- Ab initio studies of internal rotation barriers and vibrational frequencies of (C2H2)2, (CO2)2, and C2H2-CO2 (1990) (46)
- The efficient evaluation of configuration interaction analytic energy second derivatives: Application to hydrogen thioperoxide, HSOH (1986) (46)
- Exchange-correlation functionals from ab initio electron densities (1997) (45)
- The internal coordinate path Hamiltonian; application to methanol and malonaldehyde (2003) (44)
- Comparison of the Brueckner and coupled‐cluster approaches to electron correlation (1992) (44)
- On the resolution of identity Coulomb energy approximation in density functional theory (2000) (44)
- An improved potential surface for formaldehyde (1981) (44)
- Exact quantum mechanical vibrational kinetic energy operator of sequentially bonded molecules in valence internal coordinates (1995) (43)
- The Geometry of Formaldehyde (1996) (43)
- Theory and applications of spin-restricted open-shell Møller-Plesset theory (1993) (43)
- The diagonal born-oppenheimer correction for He2+ and F+H2 (1996) (42)
- A semiclassical determination of the energy levels of a rigid asymmetric rotor (1978) (42)
- Semi-classical methods for vibrational energy levels of triatomic molecules (1977) (42)
- Ab initio prediction of fundamental, overtone and combination band infrared intensities (1990) (42)
- The rotational levels of the ground vibrational state of formaldehyde (1997) (42)
- Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters (1997) (42)
- Potential energy curves for PO, calculated using DFT and MRCI methodology (1999) (42)
- Density functional calculations of the hyperpolarisabilities of small molecules (1999) (41)
- On the calculation of vibration-rotation energy levels of quasi-linear molecules (1982) (40)
- Calculations of the ro-vibrational absorption transition probabilities in triatomic molecules (1988) (39)
- The low-lying states of silylene (1984) (39)
- On the minimization of the variance of the transcorrelated hamiltonian (1971) (39)
- Kinetic-energy systems, density scaling, and homogeneity relations in density-functional theory (1999) (39)
- The vibrational levels of C2H2 using an internal coordinate vibrational hamiltonian (1984) (38)
- The analytic configuration interaction gradient method: The calculation of one electron properties (1987) (38)
- The structure and vibrational frequencies of the ArH3+ ion and its isotopomers (1987) (38)
- A study of the ground electronic state of the isomers of CHNO (1993) (37)
- The transcorrelated method for accurate correlation energies using gaussian-type functions: examples on He, H2, LiH and H2O (2002) (37)
- Hydrogen-bonded complexes involving HF and HCl: the effects of electron correlation and anharmonicity (1987) (37)
- Theoretical integrated vibrational band intensities of water vapor (1993) (36)
- The barrier to inversion of ammonia (2003) (36)
- Ab initio quadratic, cubic and quartic force constants for the calculation of spectroscopic constants (1985) (36)
- Gauge dependence of vibrational rotational strengths: ammonia (NHDT) (1988) (36)
- Vibration-rotation wavefunctions and energies for the ground electronic state of the water molecule by a variational method (1974) (35)
- Correlated gaussian wavefunctions (1973) (35)
- Mo/ller–Plesset third order calculations with large basis sets (1988) (35)
- The determination of magnetisabilities using density functional theory (1994) (35)
- The molecular structure and vibrational spectrum of the cyclopropenyl cation, C3H+3, and its deuterated isotopomers (1989) (34)
- The ethylene radical cation: Twisted or planar? (1984) (34)
- POTENTIAL ENERGY FUNCTION AND VIBRATIONAL STATES OF THE ELECTRONIC GROUND STATE OF N4 (1999) (34)
- Methylene singlet-triplet separation. An explicit variational treatment of many-body correlation effects (1981) (34)
- The analytic gradient for the coupled pair functional method: Formula and application for HCl, H2CO, and the dimer H2CO⋅⋅⋅HCl (1988) (34)
- Hylleraas-type wavefunction for lithium hydride (1977) (34)
- Towards accurate exchange-correlation potentials for molecules (1996) (34)
- The electronic, vibrational and rotational contributions to the dipole moment, polarizability, and first and second hyperpolarizabilities of the BH molecule (1998) (34)
- CI-Hylleraas variational calculation on the ground state of the neon atom (1976) (33)
- Higher analytic derivatives. I. A new implementation for the third derivative of the SCF energy (1991) (33)
- A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species (1998) (33)
- An extensive study of gradient approximations to the exchange-correlation and kinetic energy functionals (2000) (33)
- Development of New Exchange-Correlation Functionals. 2 (1998) (32)
- The calculation of second-order molecular properties at the configuration interaction level of accuracy (1980) (32)
- Higher-order gradient corrections for exchange-correlation functionals (1997) (31)
- A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical grid (1994) (30)
- An improved anharmonic force field of CHClF2 (1995) (30)
- The molecular physics lecture 2004: (i) Density functional theory, (ii) Quantum Monte Carlo (2004) (30)
- Towards an understanding of the form of correlated wavefunctions for atoms (1973) (30)
- An accurate variational wave function for lithium hydride (1984) (30)
- Relationships between Vibrational Force Constants and Quadrupole Coupling Constants for Molecules and Solids (1969) (30)
- The anharmonic constants for a symmetric top (1995) (30)
- The vibrations and tunnelling of malonaldehyde on a Møller–Plesset surface (2004) (29)
- Bond length and reactivity : the gauche effect. A combined crystallographic and theoretical investigation of the effects of β-substituents on C-OX bond length (1992) (29)
- An Improved Anharmonic Potential for CHF3 (1996) (29)
- The importance of the asymptotic exchange-correlation potential in density functional theory (2003) (29)
- Structures and vibrational frequencies of FOOF and FONO using density functional theory (1993) (29)
- Kinetic energy functionals from the Kohn–Sham potential (2000) (29)
- Density functional predictions for metal and ligand nuclear shielding constants in diamagnetic closed-shell first-row transition-metal complexes (2000) (28)
- A study of the performance of numerical basis sets in DFT calculations on sulfur‐containing molecules (1996) (28)
- Vibration-rotation wavefunctions and energies for any molecule obtained by a variational method (1974) (28)
- Electromagnetic properties of BH (1Σ+) using CASSCF wavefunctions (1983) (28)
- A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies (1997) (28)
- Infrared intensities from the Multimode code (2003) (28)
- A two-centre implementation of the Douglas-Kroll transformation in relativistic calculations (1998) (28)
- Dissociation of hydrogen and nitrogen molecules studied using density functional theory (1993) (28)
- Higher analytic derivatives (1992) (27)
- An MCSCF study of the X2B2, 2A2 and 2 2B2 states of benzyl (1987) (27)
- On the accuracy of higher-order force constants calculated at the self-consistent field level of theory (1986) (27)
- Benchmark calculations of first principles rotation and ro-vibrational line strengths (1989) (26)
- The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO, CO2 and N2O (1988) (26)
- Rydberg states of propyne at 6.8–10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculation (2000) (26)
- Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets. (2004) (26)
- THE DEVELOPMENT OF NEW EXCHANGE-CORRELATION FUNCTIONALS : 3 (1998) (26)
- The calculation of magnetisabilities using current density functional theory (1994) (25)
- INVESTIGATIONS USING THE BECKE-ROUSSEL EXCHANGE FUNCTIONAL (1995) (25)
- Integration points for the reduction of boundary conditions (1973) (25)
- Spin-restricted Brueckner orbitals for coupled-cluster wavefunctions (1997) (25)
- Potential energy function and vibrational states of N2CO (1999) (25)
- The rovibrational levels of ammonia (2003) (25)
- Multimode calculations of rovibrational energies of C2H4 and C2D4 (2012) (25)
- Large basis set calculations using Brueckner theory (1994) (24)
- Basis set dependence of ab initio predictions of vibrational rotational strengths: NHDT (1987) (24)
- Structure and vibrational frequencies of diazomethylene (CNN) and diazasilene (SiNN) using nonlocal density functional theory (1993) (24)
- Theory of vibrational circular dichroism: trans-1(S),2(S)-dicyanocyclopropane (1987) (23)
- On the form of the exact quantum mechanical vibrational kinetic energy operator for penta-atomic molecules in internal coordinates (1995) (23)
- Chapter 9. Derivatives of the potential energy hypersurface by analytic techniques (1984) (23)
- Anharmonic constants for benzene (1997) (23)
- A theoretical study of the reaction of ground-state silicon with ethylene and acetylene (1990) (23)
- Gradient theory applied to restricted (open-shell) Møller—Plesset theory (1992) (23)
- Linear Homogeneous Constrained Variation Procedure for Molecular Wavefunctions (1969) (23)
- Disilene, silylsilylene and their cations (1986) (23)
- Theory of vibrational circular dichroism: trans-2,3-dideuteriooxirane (1988) (23)
- An efficient method for calculating effective core potential integrals which involve projection operators (1998) (22)
- Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde (1988) (22)
- Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes (1992) (21)
- The static polarizabilities and hyperpolarizabilities of LiH: electronic and vibrational contributions (1996) (21)
- The calculation of vibrational energy levels by semiclassical and quantum methodology: A review (1989) (21)
- The configuration interaction method, and the triplet-singlet splitting in CH2 (1975) (21)
- THE HIGH-RESOLUTION INFRARED SPECTRA OF NAPHTHALENE-H8 AND NAPHTHALENE-D8 : COMPARISON OF SCALED SCF AND DENSITY FUNCTIONAL FORCE FIELDS (1996) (20)
- Stationary points on the potential energy surface of (C2H2)3 (1989) (20)
- Vibrational energies for triatomic molecules using a semi-classical trajectory method (1978) (20)
- The HO+2 molecular ion. Geometrical structure and vibrational frequencies (1984) (20)
- A potential energy surface for the ground state of CH2 (1983) (20)
- The vibrations of benzene, studied by `Multimode' (2002) (20)
- Cumulative reaction probabilities for OH+H2→H2O+H and ClH+Cl→Cl+HCl from a knowledge of the anharmonic force field (1993) (20)
- The inclusion of high-order replacements in configuration interaction calculations. Application to H3O+ inversion barrier (1980) (20)
- Some investigations of the MP2-R12 method (1991) (20)
- Structure and properties of disilyne (1993) (20)
- The nodes of Hartree-Fock wavefunctions and their orbitals (2004) (20)
- Structures and vibrational frequencies of the A'and A (1984) (19)
- The analytic gradient of the perturbative triplet excitations correction to the Brueckner doubles method (1991) (19)
- Reactions involving CO2, H2O, and NH3: The formation of (i) carbamic acid, (ii) urea, and (iii) carbonic acid (1986) (19)
- The calculation of second-order molecular properties at the CI level of accuracy. The magnetisability of LiH (1981) (19)
- Left-right and dynamic correlation (2002) (18)
- Density Functional Theory (1996) (18)
- Spin-orbit interactions from self consistent field wavefunctions (1993) (18)
- The geometry and forcefield of acetylene (2002) (18)
- Glyoxal studied with ‘Multimode’, explicit large amplitude motion and anharmonicity (2001) (18)
- High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes (2009) (18)
- Rovibronic 2B1(Πu)-2A1 spectrum of the BH2 radical (1992) (17)
- Density functional generalized gradient calculations using Slater basis sets (2002) (17)
- The selective population of the vibrational levels of thioformaldehyde (2001) (17)
- Potential energy function and vibrational states of HN3 and DN3 (1998) (16)
- Correlation potentials and functionals in Hartree-Fock-Kohn-Sham theory (1997) (16)
- Self‐Consistent‐Field Atomic Wavefunctions from Efficient Nested Basis Sets (1970) (16)
- Ab initio calculation for the fundamental frequencies of H2O (1984) (16)
- Investigations using the Becke95 correlation functional (1996) (16)
- Ab initio quantum chemistry on microcomputers (1988) (16)
- Plane waves and radial polynomials: a new mixed basis (2002) (16)
- The vibrations of glyoxal, studied by ‘Multimode’, with a large amplitude motion, using an ab initio potential surface (2001) (15)
- A variational method for the calculation of spin–rovibronic energy levels of any triatomic molecule in an electronic triplet state (2005) (15)
- The anharmonic potential function of methylene fluoride. SCF ab initio computations of the cubic force field and analysis of vibration-rotation interaction constants (1988) (15)
- Density Functional Theory Studies on Sulfur−Nitrogen Species (1996) (14)
- MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry (2000) (14)
- Anharmonic frequencies and Berry pseudorotation motion in PF5 (2003) (14)
- Vibrational properties of (R)‐methylthiirane from Mo/ller–Plesset perturbation theory (1990) (14)
- On the assignment of the ν2 and ν3 vibrational levels of C2H+4 (1986) (14)
- Kinetic energy functionals for molecular calculations (2001) (14)
- Low-spin open-shell perturbation theory (1993) (13)
- Ab initio studies of acetylene tetramer and pentamer (1990) (13)
- Radiative decay lifetimes of CH−2 (1987) (13)
- The static polarizabilities and hyperpolarizabilities of Li2 (1995) (13)
- Evaluation of the performance of the HCTH exchange-correlation functional using a benchmark of sulfur compounds (1999) (13)
- Fractional numbers of electrons in Kohn–Sham theory (2003) (13)
- Exchange vector potentials in current-density functional theory (1999) (13)
- Spin-orbit and diagonal born-oppenheimer corrections for the reaction F + H2 → HF + H (1986) (13)
- Infrared intensities of furan, pyrrole and thiophene: beyond the double harmonic approximation (2004) (13)
- Hartree–Fock orbitals which obey the nuclear cusp condition (2005) (13)
- Anharmonic Vibrational Properties of CH2F2: A Comparison of Theory and Experiment. (1992) (12)
- Accurate predictions for molecular magnetisabilities and rotational g tensors using a simple and efficient DFT approach (2000) (12)
- The vibrational circular dichroism of dimethylcyclopropane in the C–H stretching region (1988) (12)
- Solution of the Hartree–Fock problem by expansion onto nested bases (1970) (12)
- Electron densities from the Brueckner Doubles method (1993) (12)
- A study of nitrosyl fluoride (1986) (11)
- Theoretical determination of the vibrational levels of NH+ 3 and its isotopomers (2001) (11)
- The Lennard-Jones lecture: the value of very-high-accuracy calculations in quantum chemistry (1984) (11)
- Soft-X-Ray Photoabsorption of the No Dimer (1995) (11)
- The vibrational–rotational energy levels of silanone (1999) (11)
- Does fulminic acid have a bent equilibrium structure (1994) (11)
- Exchange and correlation in density functional theory and quantum chemistry (2011) (10)
- Density functional theory studies of 4-π-electron systems (1994) (10)
- An improved potential surface for formaldehyde: Chem. Phys. Letters 79 (1981) 118 (1981) (10)
- On the accuracy of molecular exchange-correlation potentials computed from electron densities (1997) (10)
- SAMUEL FRANCIS BOYS (1996) (10)
- Theoretical determination of the vibrational levels of NH3+ with MULTIMODE (2002) (9)
- The importance of Colle–Salvetti for computational density functional theory (2009) (9)
- A study of the ground electronic state of disulphane (1991) (9)
- A new basis set for molecular wavefunctions (1973) (9)
- Determination of Molecular Properties by the Method of Moments (1970) (9)
- Comparison of the Gaussian and Bessel Function Exchange Functionals with the Hartree-Fock Exchange for Molecules (1995) (9)
- Projected unrestricted Mo/ller–Plesset second‐order energies and gradients (1990) (9)
- Rovibrational energy levels for the electronic ground state of AlOH (2006) (8)
- Application of the direct configuration interaction method to the ground state of O2 (1979) (8)
- Full Configuration Interaction and Møller-Plesset Theory (1994) (8)
- The prediction of spectroscopic properties from the quartic force field of NOBr (1995) (8)
- A method for the determination of the eigenvalues of a very large matrix: application to vibrational energy levels (1987) (8)
- Are Hartree–Fock atoms too small or too large? (2004) (8)
- Quantum Monte Carlo studies on small molecules (2006) (8)
- Theoretical photoelectron spectroscopy of the nitrite ion (1983) (8)
- An investigation of the three oxidation forms of lumiflavin (1992) (8)
- Large amplitude vibrations in the X 2A1 state of C2B (2000) (7)
- Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory (1994) (7)
- The harmonic and the anharmonic force field of FSN (1993) (7)
- Implementation of analytic derivative density functional theory codes on scalar and parallel architectures (1995) (7)
- Comment on: Highly vibrationally excited HCN (1990) (7)
- A density functional water dimer potential surface (1997) (7)
- Anharmonic effects in the infra-red spectrum of SiH3Br — an ab initio study (1996) (7)
- Implications of unitary invariance for gradient theory (1992) (6)
- Rovibrational energy levels of hydrogen peroxide, studied by MULTIMODE with a reaction path Hamiltonian. (2004) (6)
- A theoretical study of plutonium diketone complexes for solvent extraction (2000) (6)
- Progress in the quantum description of vibrational motion of polyatomic molecules (2005) (5)
- Excitation energies of benzene from Kohn-Sham theory (1999) (5)
- On the optimisation of exponents ofd andf polarisation functions for first row atoms (1992) (5)
- Exchange and dynamic correlation (2009) (5)
- Constructing a map from the electron density to the exchange–correlation potential (2002) (5)
- The microcomputer as a teaching tool for molecular orbital theory (1988) (4)
- Forty Years of Quantum Chemistry - An International Conference in Honor of Professor John A. Pople (1990) (4)
- Constrained minimizations for the calculation of Kohn-Sham and natural orbitals (1997) (4)
- Spectroscopic properties of trichlorofluoromethane CCl(3)F calculated by density functional theory. (2007) (4)
- Learnings from exchange-correlation potentials (1998) (4)
- Improving numerical integration through basis set expansion (2004) (4)
- Inner-electron ionisation energies of small molecules (1975) (4)
- A theoretical study of the reaction of Ca(4s4p3P) with H2 (1986) (3)
- A NEW CHEMICAL CONCEPT : SHAPE CHEMICAL POTENTIALS (1998) (3)
- C8H8: a density functional theory study of molecular geometries introducing the localised bond density (1996) (3)
- Generalized Gradient Approximation Functionals (2004) (3)
- Semiclassical eigenvalues for rotating triatomic molecules (1979) (2)
- Cuboidal basis functions (1995) (2)
- Comment (2002) (2)
- A theoretical spectroscopy study of the X 3Σ− and the A 3Π states of the C2S radical (2007) (2)
- Vibrational energy levels for the electronic ground state of the diazocarbene (CNN) molecule (2008) (2)
- Dynamic optimisation of molecular wavefunctions and geometries (1994) (2)
- Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications (1986) (2)
- Two-photon vibronic spectroscopy of allene at 7.0–10.5 eV: experiment and theory (2005) (1)
- A method for selection and use of numerical integration points for molecules with cylindrical symmetry (1973) (1)
- MCSCF Study of the X 2B2, 2A2 and 2 2B2 States of Benzyl. (1988) (1)
- Quantum chemistry in the University of Cambridge (1988) (1)
- The Determination of Bound States by Semiclassical Methods (1980) (1)
- HO/sup +//sub 2/ molecular ion. Geometrical structure and vibrational frequencies (1984) (0)
- Comment on: "The Renner effect in triatomic molecules with application to CH2+, MgNC and NH2" by P. Jensen, T.E. Odaka, W.P. Kraemer, T. Hirano and P.R. Bunker. (Spectrochimica Acta A58 763-794 (2002)). (2004) (0)
- Appreciation to Brian Howard (1995) (0)
- Highly vibrationally excited HCN (1990) (0)
- John A. Pople Special Issue (1996) (0)
- Disilene, Silylsilylene and Their Cations. (1987) (0)
- Disilene, silysilyene and their cations (1987) (0)
- Recent Developments in Quantum Monte Carlo: Methods and Applications (2008) (0)
- THE MULTIMODE APPROACH TO CHALLENGING PROBLEMS IN VIBRATION SPECTROSCOPY (2005) (0)
- At a glance (2010) (0)
- Second Order Molecular Properties Using Gradient Methods. (1987) (0)
- SPECTROSCOPY BY AB INITIO QUANTUM CHEMISTRY (1991) (0)
- THE THEORY OF VIBRATIONAL CIRCULAR DICHROISM: ALTERNATIVE REPRESENTATIONS OF ATOMIC POLAR AND AXIAL TENSORS (1988) (0)
- Generalization of the direct configuration interaction method to the hartree‐fock interacting space for doublets, quartets, and open‐shell singlets (2009) (0)
- Radiative decay lifetimes of CH/sup -//sub 2/ (1987) (0)
- The Vibrational Circular Dichroism of Dimethylcyclopropane in the C‐H Stretching Region (1989) (0)
- Hydration of UO 22 + and PuO 22 + SPENCER (2017) (0)
- Higher Analytic Derivatives. Part 4. Anharmonic Effects in the Benzene Spectrum (1993) (0)
- Bond Length and Reactivity: The gauche Effect. A Combined Crystallographic and Theoretical Investigation of the Effects of β -Substituents on C-OX Bond Length. (1992) (0)
- AB INITIO HIGHER DERIVATIVES: CUBIC FORCE FIELDS FOR $CF_{3}H, CClF_{2}H$, AND $CCl_{3}H$ AND A QUARTIC FORCE FIELD FOR $CH_{4}$ (1987) (0)
- VIBRATIONAL CIRCULAR DICHROISM OF S-(-)-PROPYLENE OXIDE. (1987) (0)
- Modern Electronic Structure Calculations: The Accurate Prediction of Spectroscopic Band Origins (1989) (0)
- Large amplitude motion in the X2A1 state of C2B (2000) (0)
- VIBRATIONAL CIRCULAR DICHROISM OF $\beta$-LACTONES (1988) (0)
- On the Calculation of Energies and Optimised Geometries from Exchange-Correlation Potentials (1997) (0)
- The Development of Quantum Chemistry Codes (1994) (0)
- CALCULATIONS OF VIBRATIONAL ROTATIONAL STRENGTHS (1987) (0)
- Ab Initio Prediction of Vibration-Rotation Spectra: HCCF, HFCO, SiH3+ and CH2 (1990) (0)
- Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde. (1988) (0)
- An Investigation of the Three Oxidation Forms of Lumiflavin. (1992) (0)
- A Refined Quartic Forcefield for Acetylene: Accurate Calculation of the Vibrational Spectrum. (1993) (0)
- Obituary (2012) (0)
- Vibrational Properties of (R)-Methylthiirane from Moeller-Plesset Perturbation Theory (1991) (0)
- Theory of Vibrational Circular Dichroism: trans-1(S),2(S)-Dicyanocyclopropane. (1988) (0)
- THE HYDROPEROXO (HO2+) MOLECULAR ION. GEOMETRICAL STRUCTURE AND VIBRATIONAL FREQUENCIES (1984) (0)
- RENNER-TELLER ROVIBRONIC SPECTRUM OF THE HCS RADICAL AND THE ROVIBRATIONAL SPECTRUM OF HCS (1988) (0)
- Scientific biography (2004) (0)
- Molecular Physics: Preface (2008) (0)
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