David Clary
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British theoretical chemist and science advisor
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Chemistry
David Clary's Degrees
- Bachelors Chemistry University of Oxford
- PhD Theoretical Chemistry University of Oxford
Why Is David Clary Influential?
(Suggest an Edit or Addition)According to Wikipedia, Sir David Charles Clary, FRS is a British theoretical chemist. He was president of Magdalen College, Oxford, from 2005 to 2020. He was the first chief scientific adviser to the Foreign and Commonwealth Office from 2009 to 2013. He is a Professor of Chemistry at the University of Oxford.
David Clary'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
- Definition of the hydrogen bond (IUPAC Recommendations 2011) (2011) (1126)
- Defining the hydrogen bond: An account (IUPAC Technical Report) (2011) (710)
- The Theory of Chemical Reaction Dynamics (1986) (634)
- The Water Dipole Moment in Water Clusters (1997) (553)
- Characterization of a cage form of the water hexamer (1996) (490)
- Potential optimized discrete variable representation (1992) (477)
- Quantum scattering calculations on chemical reactions. (2003) (326)
- Structure of Water Clusters. The Contribution of Many-Body Forces, Monomer Relaxation, and Vibrational Zero-Point Energy (1996) (187)
- FAST CHEMICAL REACTIONS: Theory Challenges Experiment (1990) (184)
- Predicting catalysis: understanding ammonia synthesis from first-principles calculations. (2006) (166)
- Quantum reactive scattering of four‐atom reactions with nonlinear geometry: OH+H2→H2O+H (1991) (164)
- Rates of chemical reactions dominated by long-range intermolecular forces (1984) (161)
- FOUR-ATOM REACTION DYNAMICS (1994) (144)
- Calculations of rate constants for ion-molecule reactions using a combined capture and centrifugal sudden approximation (1985) (140)
- Combining ab initio computations, neural networks, and diffusion Monte Carlo: An efficient method to treat weakly bound molecules (1996) (118)
- Quantum theory of chemical reaction dynamics (1998) (117)
- Calculations of the tunneling splittings in water dimer and trimer using diffusion Monte Carlo (1995) (114)
- Quantum scattering calculations on the OH+H2(v=0,1), OH+D2, and OD+H2 reactions (1992) (106)
- Application of hyperspherical coordinates to four‐atom reactive scattering: H2+CN→H+HCN (1990) (105)
- Temperature dependence of rate coefficients for reactions of ions with dipolar molecules (1985) (97)
- A quantum model Hamiltonian to treat reactions of the type X+YCZ3→XY+CZ3: Application to O(3P)+CH4→OH+CH3 (2000) (94)
- The dynamics of the reaction OH + D2 → HOD + D: Crossed beam experiments and quantum mechanical scattering calculations on ab initio potential energy surfaces (1996) (93)
- Sticking of hydrogen chloride and chlorine hydroxide to ice: a computational study (1992) (91)
- INTERSTELLAR CARBON CHEMISTRY : REACTION RATES OF NEUTRAL ATOMIC CARBON WITH ORGANIC MOLECULES (1994) (90)
- Formation of molecular hydrogen on a graphite surface via an Eley–Rideal mechanism (2000) (89)
- Definition of the Hydrogen Bond (2010) (89)
- Rydberg–Klein–Rees inversion of high resolution van der Waals infrared spectra: An intermolecular potential energy surface for Ar+HF (v=1) (1989) (89)
- Quantum dynamical stereochemistry of atom–diatom reactions (1997) (89)
- Quantum and quasiclassical calculations on the OH+CO→CO2+H reaction (1993) (88)
- Interaction of HCl with water clusters: (H2O)nHCl, n = 1-3 (1995) (88)
- Quantum theory of planar four‐atom reactions (1994) (87)
- Using quantum rotational polarization moments to describe the stereodynamics of the H+D2(v=0,j=0)→HD(v′,j′)+D reaction (1998) (83)
- New Potential Energy Function for Four-Atom Reactions. Application to OH + H2 (1998) (81)
- Quantum theory of four-atom reactions using arrangement channel hyperspherical coordinates: Formulation and application to OH+H2↔H2O+H (1997) (81)
- Three‐body effects on molecular properties in the water trimer (1995) (80)
- Mode selective chemistry in the reactions of OH with HBr and HCl (1994) (78)
- Quantum dynamics of the Walden inversion reaction Cl−+CH3Cl→ClCH3+Cl− (1997) (78)
- Quantum calculations on the rate constant for the O + OH reaction (1984) (78)
- Quantum study of vibrational excitation in the three‐dimensional collisions of CO2 with rare gas atoms (1981) (77)
- Ab Initio Calculations on Uracil−Water (1999) (76)
- Quantum scattering and quasi-classical trajectory calculations for the H2+OH⇌H2O+H reaction on a new potential surface (2000) (76)
- Time-Dependent Quantum Mechanical Calculations on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley−Rideal Mechanism† (2001) (74)
- Mechanisms for supercollisions (1995) (72)
- Calculation of the electronic spectrum for Ar–OH (1990) (69)
- Photodetachment of electrons from dipolar anions (1988) (69)
- Calculation of the intermolecular bound states for water dimer (1994) (68)
- Slit jet infrared spectroscopy of NeHF complexes: Internal rotor and J‐dependent predissociation dynamics (1989) (68)
- Bond-selected reaction of HOD with H atoms (1992) (68)
- Kinetic isotope effects in the Mu+H2 and Mu+D2 reactions: Accurate quantum calculations for the collinear reactions and variational transition state theory predictions for one and three dimensions (1982) (67)
- Quantum scattering calculations on H2O+H→H2+OH and isotopes: Rotational distributions and cross sections (1993) (65)
- Calculation of vibration–rotation spectra for rare gas–HCl complexes (1989) (64)
- C+C2H2: A Key Reaction in Interstellar Chemistry (2002) (63)
- Rate constant calculations on fast diatom–diatom reactions (1991) (62)
- Rate constants for the reactions of ions with dipolar polyatomic molecules (1987) (62)
- Calculation of van der Waals spectra for H2HF, D2HF, and H2DF (1990) (61)
- Quantum scattering calculations on the CH4+OH→CH3+H2O reaction (1994) (61)
- Defining the hydrogen bond: an account (2011) (61)
- Tunneling dynamics in water tetramer and pentamer (1996) (61)
- Stimulated emission pumping of van der Waals vibrations in the ground electronic state of OHAr (1991) (60)
- State‐selected vibrational relaxation rates for highly vibrationally excited oxygen molecules (1995) (58)
- Chemical reactions dominated by long-range intermolecular forces (1987) (57)
- Quantum-mechanical calculations on termolecular association reactions XY+Z+M→XYZ+M: Application to ozone formation (2002) (57)
- Quantum dynamics of the O(3P)+CH4→CH3+OH reaction (1999) (55)
- Calculation of the far-infrared spectra for (HF)2, (HCL)2 and (HBr)2 (1991) (55)
- Vibrational relaxation of N2 by collision with He atoms (1986) (54)
- Temperature dependence of the rate constant for the Cl−+CH3Br reaction down to 23 K (1997) (54)
- Rate constants for chemical reactions of radicals at low temperatures (1993) (53)
- Rovibrational spectra of open‐shell van der Waals complexes: Ar–OH(X 2Π) (1991) (53)
- THEORETICAL STUDY OF THE CAGE WATER HEXAMER STRUCTURE (1997) (53)
- Vibrational and rotational effects in the Cl+HOD ⇆ HCl+OD reaction (1994) (52)
- A study of HOCO resonances in the OH+CO→CO2+H reaction (1994) (52)
- Nucleophilic displacement as a function of hydration number and temperature: rate constants and product distributions for OD-(D2O)0,1,2,3 + CH3Cl at 200-500 K (1986) (51)
- Quantum reactive scattering of H + hydrocarbon reactions. (2006) (51)
- Existence of a bound state for the three-dimensional IHI molecule on a purely repulsive potential energy surface (1983) (51)
- Rate coefficients for the reactions of ions with polar molecules at interstellar temperatures (1985) (51)
- Ultra‐low temperature kinetics of neutral–neutral reactions: New experimental and theoretical results for OH+HBr between 295 and 23 K (1994) (51)
- Theoretical studies on bimolecular reaction dynamics (2008) (50)
- Ab initio rate constants from hyperspherical quantum scattering: application to H+C2H6 and H+CH3OH. (2004) (49)
- Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2 (2000) (48)
- A comparison of conventional and rigid body diffusion Monte Carlo techniques. Application to water dimer (1994) (48)
- Ab initio computation of vibrational relaxation rate coefficients for the collisions of CO2 with helium and neon atoms (1982) (47)
- Refinement of the OH A 2Σ+(v=0)+Ar intermolecular potential energy surface (1993) (47)
- Quantum-mechanical calculations on pressure and temperature dependence of three-body recombination reactions: application to ozone formation rates. (2004) (46)
- Influence of surface defects on the adsorption of HCl on ice (1997) (46)
- Quantum free energies of the conformers of glycine on an ab initio potential energy surfaceElectronic supplementary information (ESI) available: Calculated harmonic frequencies of the glycine conformers. See http://www.rsc.org/suppdata/cp/b3/b314644h/ (2004) (46)
- Isotope and potential energy surface effects in vibrational bonding (1984) (45)
- Variational calculations on many-electron diatomic molecules using Hylleraas-type wavefunctions (1977) (45)
- Femtochemistry and femtobiology (2008) (44)
- A new theory for vibrational and rotational energy transfer in the collisions of atoms with symmetric top molecules (1984) (44)
- Zero temperature quantum properties of small protonated water clusters (H2O)nH+ (n=1–5) (2003) (43)
- Recent advances in quantum scattering calculations on polyatomic bimolecular reactions. (2017) (43)
- Kinetic Isotope Effects in the Reactions of D Atoms with CH4, C2H6, and CH3OH: Quantum Dynamics Calculations† (2004) (43)
- Weakly bound NeHF (1989) (43)
- Reduced dimensionality quantum dynamics of Cl + CH4 --> HCl + CH3 on an ab initio potential. (2007) (43)
- Vibrational predissociation of the Ne–C2H4 and Ar–C2H4 van der Waals complexes (1984) (43)
- Quantum scattering on SN2 reactions: Influence of azimuthal rotations (1998) (42)
- Chapter 4. Quantum calculations on reactive collisions (1989) (42)
- Coupled-channel calculations on energy transfer, photochemistry, and reactions of polyatomic molecules (1987) (42)
- Quantum Dynamics of Chemical Reactions (2008) (41)
- Quantum Simulation of Phenol−Water Clusters (2000) (40)
- Quantum calculations on the collisions of nonlinear triatomic molecules with atoms: Vibrational excitation in He+SO2(v1v2v3) (1981) (40)
- Rate constant calculations on the C++HCl reaction (1989) (39)
- Vibrational predissociation in D2HF (1992) (39)
- Comparison of variational transition state theory and quantum sudden calculations of three‐dimensional rate coefficients for the reactions D(H)+BrH → DBr(HBr)+H (1983) (39)
- Coupled states calculations on vibrational relaxation in He+CO2(0110) and He+CO (1987) (39)
- A full-dimensional quantum dynamical study of vibrational relaxation in H2+H2 (2002) (38)
- Time‐dependent wave‐packet studies on the sticking of HCl to an ice surface (1996) (37)
- H-densities: a new concept for hydrated molecules. (2000) (37)
- Configuration-interaction-Hylleraas calculations on one-positron atomic systems (1976) (37)
- The infinite‐order‐sudden method for light–heavy–light reactions: Application to D+HCl→DCl+H (1982) (37)
- Classical-trajectory calculations on Ar+ sputtering of a Si(001) surface using an ab initio potential. (1989) (37)
- Rate constants for the CH4 + H → CH3 + H2 reaction calculated with a generalized reduced-dimensionality method (2002) (37)
- Application of the vibrationally adiabatic and static distorted wave born approximation of the reaction H + F2(ν = 0, j = 0) → HF(ν′,j′) + F (1979) (35)
- A new method for calculating the rovibrational states of polyatomics with application to water dimer (1995) (35)
- Molecules on Ice (1996) (35)
- An ab lnitio Calculation of the Low Rotation-Vibration Energies of the CO Dimer (1993) (35)
- Hylleraas-type wavefunction for lithium hydride (1977) (34)
- Reduced dimensionality spin-orbit dynamics of CH3 + HCl ⇌ CH4 + Cl on ab initio surfaces. (2011) (34)
- Rotational and vibrational‐rotational relaxation in collisions of CO2(0110) with He atoms (1983) (34)
- Computational molecular spectroscopy (2021) (34)
- Reactive scattering of highly vibrationally excited oxygen molecules: Ozone formation? (1998) (34)
- Product CN Rotational Distributions from the H + HCN Reaction (1995) (34)
- CI-Hylleraas variational calculation on the ground state of the neon atom (1976) (33)
- A theory for the photodissociation of polyatomic molecules, with application to CF3I (1986) (33)
- Infrared spectrum of NeHF. (1988) (32)
- An improved treatment of spectator mode vibrations in reduced dimensional quantum dynamics: application to the hydrogen abstraction reactions mu + CH4, H + CH4, D + CH4, and CH3 + CH4. (2009) (32)
- Adsorption of HCL on ice under stratospheric conditions: A computational study (1992) (32)
- Solvation of hydrogen halides on the surface of ice (1995) (32)
- Quantum simulation of the benzene-water complex (1996) (31)
- Rotationally inelastic and bound state dynamics of H2-OH(X2Π) (1994) (31)
- Mechanism of photoinduced changes in the structure and optical properties of amorphous As2S3. (2000) (31)
- Quantum dynamics in the smallest water droplet (2016) (30)
- Isotopic branching ratio for the O++ HD reaction (1989) (30)
- Nuclear quantum effects on the structure and energetics of (H2O)6H+. (2005) (30)
- Rate constant calculations on the N(4S) + OH(2Π) reaction (2006) (30)
- A Quantum Study on the Reaction between C(3P) and Acetylene (2001) (29)
- The vibrationally adiabatic distorted wave method for direct chemical reactions: Application to X+F2 (1981) (29)
- Quantum and quasiclassical study of the collinear reaction O(3P) + H2 → OH + H using a LEPS and fitted AB initio potential energy surface (1979) (29)
- Quantum scattering calculations on the SN2 reaction Cl−+CH3Br→ClCH3+Br− (1999) (29)
- An efficient route to thermal rate constants in reduced dimensional quantum scattering simulations: applications to the abstraction of hydrogen from alkanes. (2011) (29)
- Close‐coupling calculations on the H+BrH→HBr+H reaction in three dimensions (1985) (29)
- Validity of the rotational sudden approximation for vibrational relaxation in He + CO (1983) (29)
- Rates for the reactions of open-shell ions with molecules (1990) (29)
- Improving reduced dimensionality quantum reaction dynamics with a generalized transition state. Application to CH4+O(3P) (2001) (28)
- Calculations on vibrational predissociation of Ar-OH (A 2Σ+) (1991) (28)
- Low-temperature reactions of He+ and C+ with HCl, SO2 and H2S (1988) (28)
- Potential energy surface effects on differential cross sections for polyatomic reactions (1995) (28)
- Torsional path integral Monte Carlo method for calculating the absolute quantum free energy of large molecules (2003) (28)
- Isotope effects in the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism (2002) (27)
- Quantum-mechanical study of the resonances of the SN2 reaction Cl-+CH3Cl→ClCH3+Cl- (1999) (27)
- Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters (2000) (27)
- The O(3P) + H2(? = 2, j, mj) ?OH(?' = 2, j', mj') + H reaction (1980) (27)
- Rate constants of chemical reactions from semiclassical transition state theory in full and one dimension. (2016) (27)
- Propensity rules in rotationally inelastic collisions of CO2 (1983) (27)
- Torsional path integral Monte Carlo method for the quantum simulation of large molecules (2002) (26)
- The HCS+ /CS abundance ratio in interstellar clouds (1985) (26)
- The effect of the symmetric and asymmetric stretching vibrations of CH4 on the O(3P)+CH4→OH+CH3 reaction (2000) (26)
- Isotopic branching in (He, HD+) collisions: A time-dependent quantum mechanical study in three dimensions (1999) (26)
- Distorted-wave calculations for the three dimensional chemical reaction H + H2(v ⩽ 2, j = 0) → H2(v′ ⩽ 2, j′, mj) + H (1980) (26)
- Chemistry as a function of solvation number. Solvated-ion reations in the gas phase and comparison with solution (1988) (26)
- Ab Initio Calculations on Indole-Water, 1-Methylindole-Water and Indole-(Water)2 (2000) (26)
- A theory for Coriolis enhanced vibrational energy transfer and its application to D2CO + rare gas collisions (1986) (25)
- Iterative solution in quantum scattering theory. The log derivative Kohn approach (1990) (25)
- Chemical reaction dynamics. (2017) (25)
- Observational Indicators of Formation Excitation of H2 (2003) (25)
- Vibrational energy transfer in collisions of He atoms with para‐difluorobenzene (1987) (24)
- Reduced dimensionality quantum dynamics of CH3 + CH4 --> CH4 + CH3: symmetric hydrogen exchange on an Ab initio potential. (2009) (24)
- New Developments in Semiclassical Transition-State Theory. (2019) (24)
- Four‐center reactions: A quantal model for H4 (1996) (24)
- Optical, electric, and magnetic properties of molecules : a review of the work of A.D. Buckingham (1997) (24)
- The significance of fermi resonance for the collisions of triatomic molecules with atoms (1980) (24)
- An investigation of one- versus two-dimensional semiclassical transition state theory for H atom abstraction and exchange reactions. (2016) (23)
- Calculation of expectation values of molecular systems using diffusion Monte Carlo in conjunction with the finite field method (1994) (23)
- Chemical reaction surface vibrational frequencies evaluated in curvilinear internal coordinates: Application to H + CH(4) <==> H(2) + CH(3). (2009) (23)
- Torsional diffusion Monte Carlo: A method for quantum simulations of proteins (2001) (23)
- Calculations on the van der Waals spectrum of Ar–tetrazine (1990) (23)
- PREDICTION OF THE SPECTRUM FOR EXCITATION OF THE VAN DER WAALS MODES IN ARHCN (1990) (22)
- A Combined Theoretical and Experimental Study of Sarin (GB) Decomposition at High Temperatures. (2017) (22)
- Comparison of the Floquet and rotating-wave methods for multiphoton excitation of sulfur hexafluoride (1983) (21)
- Quantum scattering study of the abstraction reactions of H atoms from CH3NH2 (2007) (21)
- Reactive resonances in the F + CHD3 reaction--a quantum dynamics study. (2011) (21)
- Reduced-Dimensionality Semiclassical Transition State Theory: Application to Hydrogen Atom Abstraction and Exchange Reactions of Hydrocarbons. (2015) (21)
- Comparative study of cluster- and supercell-approaches for investigating heterogeneous catalysis by electronic structure methods: tunneling in the reaction N + H --> NH on Ru(0001). (2006) (21)
- Quantal sudden calculations on the exchange reactions of vibrationally excited HBr ( v = 1) with H and D atoms in three dimensions (1983) (21)
- A Simplified Reduced-Dimensionality Study to Treat Reactions of the Type X + CZ3Y → XY + CZ3† (2003) (20)
- Reaction rates of ions with dipolar molecules in 2Π electronic states (1992) (20)
- Comparison of semiclassical and quantum-mechanical cross sections and rate constants for CO2(0110) + M → CO2(000O) + M (M = He, Ne) (1982) (20)
- New quantum-dynamical approximation for light-heavy-light chemical reactions in three dimensions (1981) (20)
- The effect of the torsional and stretching vibrations of C2H6 on the H + C2H6 --> H2 + C2H5 reaction. (2005) (20)
- A quenching method in quantum-classical studies of dynamics with a bifurcating wavefunction (1996) (20)
- The C6H6-(H2O)2 complex: theoretical predictions of the structure, energetics, and tunneling dynamics (1997) (20)
- Collision-induced conformational changes in glycine. (2005) (20)
- Decoupling the vibrational modes in triatomic molecule collision calculations (1981) (20)
- The importance of tunneling in the first hydrogenation step in ammonia synthesis over a Ru(0001) surface. (2005) (19)
- Towards understanding a mechanism for reversible hydrogen storage: theoretical study of transition metal catalysed dehydrogenation of sodium alanate. (2010) (19)
- Quantum-dynamical study of the translational-vibrational energy transfer in the collinear collisions of atoms with triatomic molecules (1980) (19)
- Diffusion Monte Carlo studies of isotope-substituted water trimers (1996) (19)
- Quantum initial value representation simulation of water trimer far infrared absorption spectrum. (2004) (19)
- Reaction rates of electrons with dipolar molecules (1987) (19)
- Reactions of O(3P) with saturated hydrocarbons: Vibrationally adiabatic distorted wave calculations of product rotational distributions for two triatomic model reactions (1986) (19)
- Coupled channel calculations on the vibrational predissociation of the ethylene dimer (1986) (19)
- Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. (2001) (18)
- Proton transfer as a function of hydration number and temperature: rate constants and product distributions for OH-(H2O)0,1,2,3 + HF at 200-500 K (1986) (18)
- Vibrational predissociation of ArH2O (1992) (18)
- Comparison of the rotationally adiabatic and vibrationally adiabatic distorted wave methods for the H + H2(v=0,j=0)→H2(v′=0,j′)+H and D + H2(v=0,j=0)→DH(v′=0,j′)+H chemical reactions (1981) (18)
- Test of a modified sudden approximation for rotational excitation in He + CH3CN (1987) (18)
- Quantum mechanical calculations on the Ar++N2 charge transfer reaction (1989) (18)
- Exchange reactions of hydrogen halides with hydrogenic atoms (1982) (18)
- The effect of the symmetric and asymmetric stretching vibrations on the CH3D+O(3P)→CH3+OD reaction (2002) (18)
- Vibrationally adiabatic distorted wave calculation for the rotationally excited reaction H+H2(v = 0, j)→H2(v′ = 0, j′)+H (1981) (18)
- Vibrational excitation of SF6 in collisions with He atoms (1982) (17)
- Effect of rotational excitation on chemical reaction cross sections (1983) (17)
- Fast reactions between diatomic and polyatomic molecules (1992) (17)
- Calculation of the energy levels of weakly bound molecular trimers: Application to (H2)3 (2002) (17)
- Van der waals bound states and intermolecular bend-stretch coupling in NeC2H4 and Ar-tetrazine (1989) (17)
- Rotationally and vibrationally inelastic scattering of glyoxal at E=80 meV (1990) (17)
- Quantum Chemistry of Complex Systems (2006) (17)
- A comparison of the vibrational predissociation rates in the rare-gas–ethylene clusters (1987) (17)
- Predicting Conformations of Biomolecules: Application to a Noradrenaline Analogue (2004) (17)
- Quantum effects in the abstraction reaction by H atoms of primary and secondary hydrogens in n-C4H10: a test of a new potential energy surface construction method. (2013) (16)
- Surface Coverage Effects on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley-Rideal Mechanism (2003) (16)
- Diffusion Monte Carlo simulations of the dipole-bound state of the water dimer anion (1999) (16)
- Diffusion Monte Carlo simulations of methanol–water clusters (1999) (16)
- Quantum dynamics study of the Langmuir–Hinshelwood H + H recombination mechanism and H2 formation on a graphene model surface (2007) (15)
- Quantum-mechanical calculations of collinear atom-triatom transition probabilities for anharmonic triatom potentials (1980) (15)
- Collisions of polyatomic molecules with solid surfaces: A semiclassical stochastic trajectory approach (1984) (15)
- Competition between vibrational and rotational excitation in glyoxal (1989) (15)
- Theoretical evidence for the reaction O2(ν) + O2(ν = 0) → O3(X1A1) + O(3P) (1997) (15)
- Quantum dynamics and kinetics of the abstraction reactions by H atoms of primary and secondary hydrogens in C3H8 (2005) (15)
- Experimental and theoretical determination of rate constants for vibrational relaxation of CO2 and CH3F by He (1987) (15)
- Torsional anharmonicity in the conformational thermodynamics of flexible molecules (2005) (15)
- Excitation of torsional modes of proteins via collisional energy transfer: A quantum dynamical approach (2002) (15)
- Speed improvement of diffusion quantum Monte Carlo calculations on weakly bound clusters (1998) (15)
- Photodissociation of carbon dioxide and reactive scattering resonances (1987) (15)
- Rate constant calculations for ion–symmetric top and ion–asymmetric top reactions (1992) (15)
- Theory of Reactive Collisions at Low Temperatures (1988) (14)
- Quantum dynamics of the abstraction reaction of H with cyclopropane. (2014) (14)
- Application of a dynamical S matrix method to the three‐dimensional H+H2 exchange reaction (1979) (14)
- Reactions of strongly polar ions with molecules (1995) (14)
- Calculations on Ar+ sputtering of a Cu surface using an ab initio potential (1988) (13)
- Electronic spectrum of the ArOH complex: effect of isotopic substitution and temperature (1990) (13)
- Vibrational energy transfer in organic molecules. 1. Helium + cyclopropane (1984) (13)
- Reaction rates of all hydrogenation steps in ammonia synthesis over a Ru(0001) surface (2006) (13)
- Reaction path zero‐point energy from diffusion Monte Carlo calculations (1995) (13)
- Torsional anharmonicity in transition state theory calculations. (2007) (13)
- Torsional anharmonicity in the conformational analysis of tryptamine. (2007) (13)
- Vibrational predissociation of the ethylene dimer (1986) (13)
- Quantum dynamical examination of surprisal theory for the three-dimensional hydrogen exchange reaction☆ (1978) (12)
- Microscopic mechanisms for photoinduced metastability in amorphous As2S3 (2002) (12)
- H2 dissociation on metal surfaces: Six‐dimensional approximate quantum calculations (1996) (12)
- Theoretical Investigation of the Surface Reaction N(ads) + H(ads) → NH(ads) on Ru(0001) Using Density Functional Calculations, Variational Transition-State Theory, and Semiclassical Tunneling Method (2004) (12)
- Quantum simulation of weakly bound complexes using direct ab initio energy points (1995) (12)
- Calculation of the photodetachment spectrum for H3O (1997) (11)
- Coupled states calculations on vibrational relaxation of N + 2 in collisions with He (1994) (11)
- Tunnelling and the kinetic isotope effect in CH3+CH4→CH4+CH3: An application of semiclassical transition state theory (2018) (11)
- Coupled channel calculations on the vibrational predissociation of argon-para-difluorobenzene (1989) (11)
- Infinite order sudden calculation of Raman Q‐branch linewidths for H2O+H2O (1991) (11)
- Validity of the breathing sphere method for atom-triatomic molecule collisions (1981) (11)
- VIBRATIONAL RELAXATION IN NO+-HE : ACCURATE QUANTUM MECHANICAL STUDY (1995) (11)
- Quantum dynamics calculations of the Mu + CH4 → MuH + CH3 reaction rate constants (2006) (11)
- Quantum stereodynamics of four-atom reactions: theory and application to H2+OH↔H2O+H (1999) (11)
- Semiclassical calculation of energy transfer in polyatomic molecules. IX. Cross sections for M + CO2 (000) → M + CO2(nml) (M = He and Ar) (1983) (11)
- Rate coefficient calculations on the three-dimensional D + HCl → DCl + H reaction using a new quantum-dynamical approximation (1981) (11)
- Rate coefficient expressions for reactions of molecules in 2Π electronic states at low temperatures (1993) (11)
- Geometric Phase in Chemical Reactions (2005) (11)
- Vibrational energy transfer in organic molecules: II. Helium + ethene (1984) (11)
- Vibrational relaxation in H2+H2: full-dimensional quantum dynamical study (2003) (11)
- FAST REACTIONS BETWEEN A LINEAR MOLECULE AND A POLAR SYMMETRIC TOP (1995) (10)
- An Analytic Route to Tunnelling Splittings Using Semiclassical Perturbation Theory. (2020) (10)
- Quantum study on the branching ratio of the reaction NO2+OH. (2007) (10)
- Quantum simulation of a hydrated noradrenaline analog with the torsional path integral method. (2006) (10)
- Electronic spectra of the OH(A2Σ+)-H2 and OH(A2Σ+)-D2 complexes (1995) (10)
- Modern theoretical chemistry: the legacy of Prof. John N. Murrell (2018) (10)
- Crossed-beam and reduced dimensionality studies of the state-to-state integral cross sections of the Cl + HCD3(v) → HCl(v′) + CD3 reaction (2013) (9)
- Calculation of the vibrational spectral density of NO2 via density correlation functions (1997) (9)
- Theoretical Study of Gas-Phase Unimolecular Decomposition of Simulants of the Nerve Agent VX. (2018) (9)
- Method for the determination of parametric potential energy surfaces by the direct inversion of inelastic scattering data (1985) (9)
- Ionization potentials of cycloalkenes (1975) (9)
- New type of rotational basis function for quantum-mechanical molecular collision calculations (1983) (9)
- Application of one-dimensional semiclassical transition state theory to the CH3OH + H ⇌ CH2OH/CH3O + H2 reactions (2018) (9)
- Approximate calculation of vibrationally inelastic molecular collision cross sections (1985) (9)
- Glory undulations in total integral collision cross sections (1983) (9)
- Rotationally inelastic rates and Raman Q-branch linewidths for N2 + N2 (1991) (9)
- Torsional anharmonicity in the conformational analysis of beta-D-galactose. (2006) (9)
- Prediction of the infrared spectrum for the neon–ethylene van der Waals complex (1989) (9)
- Vibrational predissociation of D2HF and H2HF with a new potential energy surface (1998) (9)
- Application of scaling theory to vibrational relaxation in linear anharmonic triatomic molecules (1983) (9)
- Catalysis and tunnelling in the unimolecular decay of Criegee intermediates. (2018) (8)
- QuasiclassicaltrajectorystudyofthereactionH2+OH→H2O+H: Comparison withquantum results (1997) (8)
- Quantum dynamical study of molecular overtone transitions induced by intense laser radiation (1982) (8)
- The vibrational relaxation of ozone by helium atoms (1982) (8)
- Theoretical study of ion assisted chemical reactions on a semiconductor solid. Model: Ar++Cl2/Si(001) (1986) (7)
- Vibrationally induced photodetachment of electrons from negative molecular ions. (1989) (7)
- Photodissociation and reactive scattering resonances (1982) (7)
- A reduced dimensionality quantum mechanical study of the H + HCF3 ↔ H2 + CF3 reaction. (2013) (7)
- Fourier transform method for the classical trajectory problem (1979) (7)
- The properties of Polycyclic Aromatic Hydrocarbons in galaxies: constraints on PAH sizes, charge and radiation fields (2020) (7)
- THE VIBRATIONAL PREDISSOCIATION OF HEBR2 : A WAVEPACKET STUDY (1997) (7)
- Rotationally and vibrationally inelastic scattering of glyoxal by helium at an energy of 96 meV (1990) (6)
- A method to calculate vibrational frequency shifts in heteroclusters: application to N2+–Hen (1996) (6)
- REDUCED-DIMENSION QUANTUM CALCULATIONS FOR MOLECULE-SURFACE REACTIONS (1995) (6)
- Reactions of nitrogen(1+) and hydrogen trimer (1+) with the structural isomers of dichloroethene (1988) (6)
- Sputtering of a Cu solid by SiCl4 molecules (1987) (6)
- Classical and approximate quantum investigations of vibrational energy transfer in S1 p-difluorobenzene (1997) (6)
- Potential energy functions of polyatomic molecules (1979) (6)
- Vibrational energy transfer in diatom-triatom collisions (1981) (6)
- Classical trajectory calculations of non-linear sputtering: SiCl4 sputtering of a Cu(001) surface using ab initio potentials (1990) (6)
- A noninvasive rf probe for the study of ionization and dissociation processes in technological plasmas (1999) (6)
- Time-resolved dissociation of the H2–OH entrance channel complex (1998) (6)
- Diffusion Monte Carlo studies of water clusters (1998) (5)
- Distorted wave calculations of vibrational excitation in CO2+He and CO2+Ar collisions (1987) (5)
- Subsurface effects in the dissociation of H2 on Pd(111) (1997) (5)
- Quantum test of quasiclassical calculations on atom--triatom collisions (1981) (5)
- Calculations of rate constants for reactions of first and second row cations (1997) (5)
- Interfering with Water (1999) (5)
- Light-Heavy-Light Chemical Reactions (1986) (4)
- Triatom-triatom collisions: Fixed angle close-coupling study of vibrational excitation in the 12CO2+13CO2 system (1981) (4)
- Molecules in confinement in clusters, quantum solvents and matrices: general discussion. (2018) (4)
- Resonance enhancement of vibrational relaxation of glyoxal in collisions with helium at low temperatures (1990) (4)
- Time-dependent wavepacket calculations on polyatomic reactive scattering (1998) (4)
- Quantum mechanical study of the vibrational relaxation of O2+ colliding with Kr (1999) (4)
- Stimulated Emission Pumping as a Probe of the (X2Π) + Intermolecular Potential Energy Surface (1995) (4)
- A Quantum Model Hamiltonian to Study X + YCZ3 ↔ XY + CZ3 Reactions (2000) (4)
- Use of localized rotational basis functions in non-reactive scattering with application to H + HF (v=1 → 0) (1984) (3)
- Coupled channel calculations on rovibrational excitation of H2O in collisions with H atoms (1993) (3)
- The influence of collisions on laser absorption spectra of SF6 (1989) (3)
- Mode-selective decay dynamics of the ortho-H2—OH complex: experiment and theory (1999) (3)
- Ab initio rate constants from hyperspherical quantum scattering: application to H + CH4 --> H2 + CH3. (2004) (3)
- Spiers Memorial Lecture. Introductory lecture: quantum dynamics of chemical reactions. (2018) (3)
- 100 Years of Atomic Theory (2013) (3)
- The energetics and efficiency of H-2 formation on the surface of simulated interstellar grains (2000) (3)
- The career of A.D. Buckingham (1997) (2)
- Quantum Scattering and Semiclassical Transition State Theory Calculations on Chemical Reactions of Polyatomic Molecules in Reduced Dimensions (2018) (2)
- 300 kHz pulse plasma etching of GaAs using a mixture of ClCH3 and H2 (1993) (2)
- Ion-dipole fragmentations (1989) (2)
- Ahmed Zewail (1946–2016): Commemoration Issue of Chemical Physics Letters (2017) (2)
- Tunnelling in cyclocarbenes: An application of Semiclassical Transition State Theory in reduced dimensions (2019) (2)
- Investigation of modulated radio frequency plasma etching of GaAs using Langmuir probes (1994) (2)
- Fundamentals: general discussion. (2016) (2)
- Nucleophilic Displacement as a F unction of Hydration Number and Temperature: Rate Constants and Product Distributions for OD-(D2O)0,1,2+ CH3Cl at 200-500 K. (1986) (2)
- Laser-induced isomerization of trimethylenimine (1983) (2)
- Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations. (2019) (2)
- Quasiclassical trajectory calculations of hydrogen absorption in the (NaAlH4)2Ti system on a model analytical potential energy surface. (2012) (2)
- Non-orthogonal basis sets for hyperspherical coordinate calculations on chemical reactions (2001) (2)
- The thermodesorption mechanism of ammonia from Ru(0001) (2006) (2)
- International Symposium on Gas Kinetics (8th) Held in Nottingham, England on 15-20 July 1984. Abstracts (1984) (2)
- H‐Densities: A New Concept for Hydrated Molecules (2000) (1)
- The reaction step: general discussion. (2022) (1)
- Summing the partial-wave series in molecular collision calculations (1988) (1)
- Computational analyses of the vibrational spectra of fentanyl, carfentanil and remifentanil. (2021) (1)
- Obituary: Kozo Kuchitsu (1927-2021) (2021) (1)
- Rate constant formulae for fast reactions (2008) (1)
- Vibrationally inelastic collision cross sections of He+SO2: Distorted wave approach (1989) (1)
- Time-dependent wavepacket study of the vibrational predissociation of He2Br2 (1999) (1)
- Predictions of Spectra for Van der Waals Molecules (1990) (1)
- Precise characterisation of isolated molecules: general discussion. (2018) (1)
- Solutions to simplest systems (1990) (1)
- Proton Transfer as a Function of Hydration Number and Temperature: Rate Constants and Product Distributions for OH- (H2O)0,1,2,3 + HF at 200-500 K. (1986) (1)
- Chemistry. Quantum chemistry of complex systems. (2006) (1)
- The center of mass motion of short-range correlated nucleon pairs studied via the A ( e pp ) reaction (2018) (1)
- Probing computational methodologies in predicting mid-infrared spectra for large polycyclic aromatic hydrocarbons (2022) (1)
- A Tribute to Ahmed H. Zewail (2017) (1)
- Computational studies of protein–peptide interactions with systematic mutation of residues (2004) (1)
- Excitement of molecules on surfaces (2006) (1)
- Calculations on the unimolecular decomposition of the nerve agent VX. (2019) (1)
- Approximate Quantum Mechanical Calculations on Molecular Energy Transfer and Predissociation (1989) (1)
- Kobe University Repository : Kernel タイトル Tit le Microscopic mechanisms for photoinduced metastability in amorphous As 2 S 3 著者 (2017) (0)
- Contents (2015) (0)
- Obituary for David Buckingham (1930–2021) (2021) (0)
- Reduced dimensionality spin-orbit dynamics of CH3 + HCl reversible arrow CH4 Cl on ab initio (2011) (0)
- Quantum dynamics of isolated molecules: general discussion. (2018) (0)
- Molecular Topographies (2004) (0)
- State-to-State Reaction Dynamics of Polyatomic Molecules (1996) (0)
- Schrödinger in Oxford (2022) (0)
- Title Mechanism of photoinduced changes in the structure andoptical properties of amorphous As 2 S 3 (2019) (0)
- Tunneling and the kinetic isotope effect in CH 3 + CH 4 → CH 4 + CH 3 : An application of semiclassical transition state theory (2017) (0)
- Quantum calculations on vibrational energy transfer in molecular collisions. (1995) (0)
- This perspective discusses progress in the theory of bimolecular reaction dynamics in the gas phase. The examples selected show that definitive quantum dynamical computations are providing insights into the detailed mechanisms of chemical reactions. (2008) (0)
- Amyand David Buckingham. 28 January 1930—4 February 2021 (2021) (0)
- Reduced dimensionality quantum dynamics of chemical reactions (2011) (0)
- Perspective on “Quantum mechanical reactive scattering for three-dimensional atom plus diatom systems. II. Accurate cross sections for H + H2” (2000) (0)
- Chemistry. Geometric phase in chemical reactions. (2005) (0)
- Theoretically speaking. David Clary talks molecular quantum dynamics with Hilary Crichton. (2007) (0)
- Calculations on the van der Waals Spectrum of Argon-Tetrazine. (1990) (0)
- Quantum stereodynamics of four-atom reactions : theory and application to H 2 + OH 1⁄4 H 2 O + H (1999) (0)
- Temperature-Dependent Rate Constants for Ion-Dipole Reactions: C+(2P) + HCl(X 1∑+) (1989) (0)
- Calculation of product branching ratios for the reaction of an ion with a molecule in a 2Π electronic state (1994) (0)
- Special issue on Theoretical Chemistry/Chemical Dynamics Preface (2017) (0)
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences: 363 (1827) (2005) (0)
- Theoretically speaking. Interview by Hilary Crichton. (2007) (0)
- Comment (2002) (0)
- Reactive Scattering of Polyatomic Molecules (2002) (0)
- Rotationally and Vibrationally Inelastic Scattering of Glyoxal at E=80 meV. (1990) (0)
- Rotationally and vibrationally inelastic scattering of 41 D2CO (1992) (0)
- Molecular Quantum Mechanics (2004) (0)
- Electronic spectra of the OH( A 2S +)- H 2 and OH( A 2S +)- D 2 complexes (1995) (0)
- Comment (2002) (0)
- Editorial board (2013) (0)
- New quantum-dynamical approximation for light-heavy-light chemical reactions in three dimensions theory (1981) (0)
- THEORETICAL CALCULATIONS OF THE TRANS-BEND, CIS-BEND AND TORSIONAL ENERGY LEVELS OF THE HF, HCL AND HBR DIMERS (1990) (0)
- Simulation of Water Clusters with Rigid-Body Diffusion Monte Carlo (2000) (0)
- Nicholas Charles Handy. 17 June 1941 — 2 October 2012 (2015) (0)
- Theoretical evidence for the reaction O 2(?) + O 2(? = 0) ? O 3(X 1A 1) + O( 3P) (1997) (0)
- THE HF AND HCl DIMERS (1992) (0)
- The O(3P) + H2(nu OH(nu' <= 2, j', mj') + H reaction (1980) (0)
- Theoretically speaking. David Clary talks molecular quantum mechanics with Hilary Crichton. (2007) (0)
- Femtodynamics of Double Proton Transfer in 7 -azaindole Dimer (2000) (0)
- Four-Atom Reactions (1994) (0)
- Foreign Membership of the Royal Society: Schrödinger and Heisenberg? (2022) (0)
- Historical perspective on: “Semiclassical trajectory approach to photoisomerisation” by A Warshel and M. Karplus [Chem. Phys. Lett. 32 (1) (1975) 11–17] (2013) (0)
- Fundamental Processes in Energetic Atomic Collisions: Nato ASI Series B Physics Vol 103 (1985) (0)
- Theoretically speaking. Interview by Hilary Crichton. (2007) (0)
- Theoretically speaking. David Clary talks molecular quantum dynamics with Hilary Crichton. (2007) (0)
- REACTIVE COLLISIONS AT THE COLD TEMPERATURES OF INTERSTELLAR CLOUDS : H 2 CO + OH EXAMPLE (2017) (0)
- Quantum calculations on the collisions of nonlinear triatomic molecules with atoms: Vibrational excitation in He+SO/sub 2/(v/sub 1/v/sub 2/v/sub 3/) (1981) (0)
- Chapter 2.6.4 – Chemical Reactions (2002) (0)
- Nobel special issue of Chemical Physics Letters (2013) (0)
- EXPERIMENTAL AND THEORETICAL DETERMINATION OF RATE CONSTANTS FOR VIBRATIONAL RELAXATION OF CO, AND CH,F BY He (2001) (0)
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