David Manolopoulos
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(Suggest an Edit or Addition)According to Wikipedia, David Eusthatios Manolopoulos is a Professor of Theoretical Chemistry at University of Oxford. His research focuses on the computational modeling of the dynamics of elementary chemical reactions in the gas phase and quantum mechanical effects in chemical dynamics. His research highlights include work on path integral approach to molecular dynamics and chemical topics as diverse as fullerenes, ring polymers, reactive scattering, and more recently, the molecular and quantum mechanism of avian magnetoreception.
David Manolopoulos'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
- An Atlas of Fullerenes (1995) (1176)
- Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics. (2004) (561)
- An improved log derivative method for inelastic scattering (1986) (516)
- Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. (2013) (478)
- ABC: a quantum reactive scattering program (2000) (402)
- Competing quantum effects in the dynamics of a flexible water model. (2009) (392)
- Theoretical studies of the fullerenes: C34 to C70 (1991) (357)
- A stable linear reference potential algorithm for solution of the quantum close‐coupled equations in molecular scattering theory (1987) (309)
- Chemical reaction rates from ring polymer molecular dynamics. (2005) (293)
- Molecular graphs, point groups, and fullerenes (1992) (246)
- Efficient stochastic thermostatting of path integral molecular dynamics. (2010) (238)
- A refined ring polymer molecular dynamics theory of chemical reaction rates. (2005) (226)
- The Transition State of the F + H2 Reaction (1993) (220)
- An investigation of the F+H2 reaction based on a full ab initio description of the open-shell character of the F(2P) atom (2000) (215)
- Quantum mechanical angular distributions for the F+H2 reaction (1996) (205)
- i-PI: A Python interface for ab initio path integral molecular dynamics simulations (2014) (186)
- Nuclear quantum effects and hydrogen bond fluctuations in water (2013) (185)
- A rigorous test of the statistical model for atom–diatom insertion reactions (2003) (182)
- Derivation and reflection properties of a transmission-free absorbing potential (2002) (177)
- Observation of a transition state resonance in the integral cross section of the F+HD reaction (2000) (171)
- Quantum diffusion in liquid water from ring polymer molecular dynamics. (2005) (171)
- Canonical purification of the density matrix in electronic-structure theory (1998) (168)
- Quantum scattering via the log derivative version of the Kohn variational principle (1988) (160)
- How to remove the spurious resonances from ring polymer molecular dynamics. (2014) (152)
- Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. (2008) (148)
- The quantum needle of the avian magnetic compass (2016) (144)
- Bimolecular reaction rates from ring polymer molecular dynamics: application to H + CH4 → H2 + CH3. (2011) (142)
- Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics. (2005) (140)
- Coupled-channel statistical theory of the and insertion reactions (2001) (139)
- Accelerating the convergence of path integral dynamics with a generalized Langevin equation. (2011) (136)
- THE MARLOW MEDAL LECTURE (1997) (133)
- An efficient ring polymer contraction scheme for imaginary time path integral simulations. (2008) (132)
- Symplectic integrators tailored to the time‐dependent Schrödinger equation (1996) (130)
- On the short-time limit of ring polymer molecular dynamics. (2006) (127)
- Semiclassical dynamics in up to 15 coupled vibrational degrees of freedom (1997) (124)
- A new semiclassical initial value method for Franck-Condon spectra (1996) (119)
- Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei. (2012) (117)
- Bimolecular reaction rates from ring polymer molecular dynamics. (2009) (116)
- Spin–orbit effects in the reaction of F(2P) with H2 (1998) (113)
- Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water. (2009) (110)
- Experimental and theoretical studies of the F+H2 transition state region via photoelectron spectroscopy of FH−2 (1993) (98)
- Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H. (2012) (96)
- Faraday communications. Proposal of a chiral structure for the fullerene C76 (1991) (96)
- Faraday communications. An end to the search for the ground state of C84 (1992) (91)
- Spectroscopic observation of resonances in the F + H2 reaction (2015) (88)
- Generalized Filinov transformation of the semiclassical initial value representation (2001) (85)
- Calculations relating to the experimental observation of resonances in the H+H2 reaction (1989) (85)
- Proton transfer in a polar solvent from ring polymer reaction rate theory. (2008) (84)
- Using quantum rotational polarization moments to describe the stereodynamics of the H+D2(v=0,j=0)→HD(v′,j′)+D reaction (1998) (83)
- Faraday communications. The higher fullerences: a candidate for the structure of C78 (1991) (82)
- Magic numbers and stable structures for fullerenes, fullerides and fullerenium ions (1992) (73)
- Energetics of Fullerenes with Four-Membered Rings (1996) (73)
- Electronic stability of fullerenes: eigenvalue theorems for leapfrog carbon clusters (1992) (71)
- QUANTUM REACTIVE SCATTERING VIA THE LOG DERIVATIVE VERSION OF THE KOHN VARIATIONAL PRINCIPLE - GENERAL-THEORY FOR BIMOLECULAR CHEMICAL-REACTIONS (1989) (70)
- A refined ring polymer contraction scheme for systems with electrostatic interactions (2008) (68)
- How to observe the elusive resonances in F + H2 reactive scattering (1996) (68)
- A census of nanotube caps (1999) (68)
- Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice. (2008) (67)
- Quantum mechanical angular distributions for the F+HD reaction (1998) (67)
- Quantum reactive scattering with a transmission-free absorbing potential. (2004) (67)
- APPLICATION OF THE FROZEN GAUSSIAN APPROXIMATION TO THE PHOTODISSOCIATION OF CO2 (1995) (67)
- Structural proposals for endohedral metal—fullerene complexes (1991) (66)
- Direct Measurement of Competing Quantum Effects on the Kinetic Energy of Heavy Water upon Melting (2013) (65)
- A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction. (2013) (64)
- Possible symmetries of fullerene structures (1993) (63)
- Translational basis set contraction in variational reactive scattering (1990) (62)
- Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics. (2007) (60)
- A fullerene without a spiral (1993) (59)
- Quantum dynamics of the H+D2→D+HD reaction: Comparison with experiment (1991) (57)
- Ab Initio Simulation of Molecular Beam Experiments for the F + H2 → HF + H Reaction (1997) (54)
- Nonadiabatic Interactions in the Cl + H2 Reaction Probed by ClH2- and ClD2- Photoelectron Imaging (2008) (54)
- A statistical quasiclassical trajectory model for atom-diatom insertion reactions. (2007) (53)
- A Surface-Specific Isotope Effect in Mixtures of Light and Heavy Water (2013) (52)
- Resonances in the O(3P)+HCl reaction due to van der Waals minima (2002) (49)
- Isomerisations of the fullerenes (1992) (49)
- Product multiplet branching in the O(1D) + H2-->OH(2Pi) + H reaction. (2004) (48)
- Disruption of Magnetic Compass Orientation in Migratory Birds by Radiofrequency Electromagnetic Fields. (2017) (47)
- Inelastic neutron scattering from liquid para-hydrogen by ring polymer molecular dynamics (2006) (47)
- Chlorine adsorption and diffusion on Cu(111) (1996) (45)
- A fast path integral method for polarizable force fields. (2009) (43)
- CYCLIC PHASES AT AN N-FOLD DEGENERACY (1999) (43)
- Chapter 4. Quantum calculations on reactive collisions (1989) (42)
- Nuclear Quantum Effects in H(+) and OH(-) Diffusion along Confined Water Wires. (2016) (41)
- Nuclear Quantum Effects in Water Reorientation and Hydrogen-Bond Dynamics. (2017) (41)
- The inefficiency of re-weighted sampling and the curse of system size in high-order path integration (2011) (41)
- Quantum flux redistribution during molecular photodissociation (1992) (41)
- Chemical physics: A delayed reaction (2002) (40)
- Structural Motifs and the Stability of Fullerenes (1995) (38)
- THE STONE-WALES MAP FOR C60 (1995) (38)
- Nuclear quantum effects in water exchange around lithium and fluoride ions. (2015) (38)
- Free energy calculations for a flexible water model. (2011) (38)
- Symplectic integrators for the multichannel Schrödinger equation (1995) (38)
- Resonances in bimolecular reactions (2002) (37)
- Comment on “Favourable structures for higher fullerenes” (1992) (37)
- Erratum: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)] (2010) (36)
- H+H2(0,0)→H2(v’, j’)+H integral cross sections on the double many body expansion potential energy surface (1990) (36)
- The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry (1993) (35)
- Asymmetric recombination and electron spin relaxation in the semiclassical theory of radical pair reactions. (2014) (33)
- New trends in the state‐to‐state photodissociation dynamics of H2O(Ã) (1994) (32)
- An improved semiclassical theory of radical pair recombination reactions. (2013) (31)
- Time-dependent wave packet study of the N++H2 reaction (1999) (31)
- Converged variational quantum scattering results for the three-dimensional F+HD reaction (1990) (28)
- Thermodynamic integration from classical to quantum mechanics. (2011) (28)
- Relative stabilities of C76 isomers. A numerical test of the fullerene isolated-pentagon rule (1994) (27)
- The study of flux redistribution during molecular photodissociation : adiabatic and diabatic analyses and application to the dissociation of CH3I (1992) (27)
- Energetics and isomerisation pathways of a lower fullerene. The Stone–Wales map for C40 (1995) (26)
- Spin-selective electron transfer reactions of radical pairs: Beyond the Haberkorn master equation. (2018) (26)
- Johnson's Log Derivative Algorithm Rederived (1993) (26)
- Iterative solution in quantum scattering theory. The log derivative Kohn approach (1990) (25)
- Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K. (2008) (24)
- Analytic continuation of Wolynes theory into the Marcus inverted regime. (2017) (23)
- Communication: Mean-field theory of water-water correlations in electrolyte solutions (2017) (22)
- Electronic structure software. (2020) (22)
- How quantum is radical pair magnetoreception? (2019) (21)
- Faraday communications. Hypothetical isomerisations of LaC82 (1992) (20)
- On the low magnetic field effect in radical pair reactions. (2018) (20)
- Sum rule constraints on Kubo-transformed correlation functions (2006) (19)
- Radical pair intersystem crossing: Quantum dynamics or incoherent kinetics? (2019) (17)
- Magnetoelectroluminescence in organic light-emitting diodes. (2016) (16)
- Stone–Wales pyracylene transformations of the isomers of C84 (1992) (16)
- Theory, experiment, and the h + d2 reaction. (1994) (16)
- Path integral methods for reaction rates in complex systems. (2019) (15)
- On the calculation of quantum mechanical electron transfer rates. (2019) (14)
- A simple theoretical study of the ClH2− photoelectron spectrum (2004) (13)
- Non-adiabatic reactions: general discussion. (2016) (12)
- An efficient quantum mechanical method for radical pair recombination reactions. (2016) (12)
- The isomer problem for fullerene derivatives: structural proposals for C70H36 (1996) (12)
- Comment on "A centroid molecular dynamics study of liquid para hydrogen and ortho deuterium" [J. Chem. Phys. 121, 6412 (2004)]. (2005) (11)
- An analysis of isomorphic RPMD in the golden rule limit. (2019) (11)
- Floquet theory of radical pairs in radiofrequency magnetic fields. (2016) (10)
- Navigating at night: fundamental limits on the sensitivity of radical pair magnetoreception under dim light (2019) (10)
- Spin-dependent charge recombination along para-phenylene molecular wires. (2017) (10)
- Simple and Accurate Method for Central Spin Problems. (2018) (10)
- Bending or Breaking the Rules? (2002) (10)
- Nonadiabatic effects in the photodetachment of ClH2(-). (2008) (9)
- Bond-stretch isomerism and the fullerenes (1994) (8)
- Electron spin relaxation in radical pairs: Beyond the Redfield approximation. (2019) (8)
- A log derivative formulation of reaction rate theory (1993) (7)
- Fast quasi-centroid molecular dynamics (2021) (7)
- CALCULATION OF SCATTERING AMPLITUDES AS CONTINUOUS FUNCTIONS OF ENERGY : R-MATRIX THEORY WITHOUT A BOX (1998) (7)
- Proposal of a Chiral Structure for the Fullerene C76. (1991) (6)
- A general non-adiabatic quantum instanton approximation. (2020) (6)
- Quantum mechanical spin dynamics of a molecular magnetoreceptor. (2020) (5)
- Lobatto Shape Functions (1993) (5)
- An improved path-integral method for golden-rule rates. (2020) (5)
- Emerging opportunities and future directions: general discussion. (2019) (4)
- Competing Factors in Fullerene Stability (1994) (4)
- Electric field dissociation of H+2: close-coupled scattering calculations (1999) (4)
- Confirming the role of nuclear tunneling in aqueous ferrous-ferric electron transfer. (2020) (4)
- Spin relaxation in radical pairs from the stochastic Schrödinger equation. (2021) (4)
- Quantum coherence in complex environments: general discussion. (2019) (3)
- Nuclear quantum effects in thermal conductivity from centroid molecular dynamics. (2021) (3)
- State to State Reactive Scattering (2002) (2)
- Application to large systems: general discussion. (2016) (2)
- Downhill on the Fullerene Road: A Mechanism for the Formation of C60 (1996) (2)
- Reaction rate theory: summarising remarks. (2016) (2)
- New methods: general discussion. (2016) (2)
- Fundamentals: general discussion. (2016) (2)
- Heterogeneity in Single-Molecule Observables in the Study of Supercooled Liquids (2013) (1)
- Editorial: Remembering John C. Light. II. Scientific contributions. (2016) (1)
- Chemical physics software. (2021) (1)
- Editorial: The Future of Chemical Physics Conference 2016. (2016) (1)
- JCP Emerging Investigator Special Collection 2019. (2020) (1)
- Structure and dynamics of reactive transition-states - general discussion (1991) (1)
- A smooth basis for atomistic machine learning (2022) (1)
- Recent Advances in Singlet Fission (2014) (0)
- Reaction dynamics. Bending or breaking the rules? (2002) (0)
- Fast path integral simulations using ring polymer contraction (2008) (0)
- Theory, Experiment, and the H + D 2 Reaction (1994) (0)
- Exploring the GW Ground State-the Self-Consistent GW Approach Applied to Molecules (2014) (0)
- 2021 JCP Emerging Investigator Special Collection. (2023) (0)
- Perspectives—Reaction Dynamics: Bending or Breaking the Rules? (2002) (0)
- Publisher’s Note: “Bimolecular reaction rates from ring polymer molecular dynamics” [J. Chem. Phys. 130, 174713 (2009)] (2009) (0)
- Vibrational strong coupling in liquid water from cavity molecular dynamics (2023) (0)
- IN THE BEGINNING I was born in Hamlet , North Carolina , on December 5 , 1939 , the only child of Caleb Henry (2013) (0)
- 2020 JCP Emerging Investigator Special Collection. (2021) (0)
- Editorial: JCP Communications-Updating a valued community resource. (2018) (0)
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