Publications
Computational Chemistry and Chemical Physics
2022
2022. Gaussian wave packet and Coherent State based methods in Chemical Quantum Dynamics. In: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. 
2022. Determining the THz and Infrared Spectral Properties of Single Crystals and Thin Crystalline Films from First Principles. 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2022. Understanding The THz Spectrum Of L-cysteine. 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2022. Extracting Material Properties from a Liquid Crystal Cell Using Terahertz Spectroscopy. 47th International Conference on Infrared, Millimeter and Terahertz Waves
2022. Liquid-Crystal-Based Optics for use at THz-QCL Frequencies. 9th International Optical Terahertz Science and Technology 2022
2022. Ultrafast Two-Dimensional Time-Domain Spectroscopy of HydrogenLike Impurity Centers in Germanium. 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2022. Terahertz Near-Field Microscopy of Metamaterials. 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2022. Electronic energies from coupled fermionic "Zombie" states' imaginary time evolution.. The Journal of Chemical Physics. 156.17
2022. Direct Detection of Hydrogen Bonds in Supramolecular Systems Using ¹H–¹⁵N Heteronuclear Multiple Quantum Coherence Spectroscopy. Journal of the American Chemical Society. 23127-23133 144.50
2022. Effects of structural ordering on infrared active vibrations within Bi₂(Te₍₁—ₓ₎Seₓ)₃. Physical Review B. 106.24
2022. Simulation of the dynamics of vibrationally mediated photodissociation for deuterated pyrrole. Journal of Physics Communications. 6.2
Dunn A; Zhang Z; Horbury M; Nuttall E; Han Y; Salih M; Li LH; Bond A; Saleh E; Harris R (2022) Liquid-Crystal-Based Optics for THz-Frequency Variable Attenuators UK National Earth Observation Conference 2022
2021
2021. Development of Advanced Terahertz Optics Using Liquid Crystals. 2021 46th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2021. Understanding the Effect of Dispersion Corrections on the Calculated Spectra of α-Lactose Monohydrate. 2020 45th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2021. Dataset associated with "All-electronic phase-resolved THz microscopy using the self-mixing effect in a semiconductor laser".
2021. Simulation of Time- and Frequency-Resolved Four-Wave-Mixing Signals at Finite Temperatures: A Thermo-Field Dynamics Approach. Journal of Chemical Theory and Computation.
2021. Efficient simulation of time- and frequency-resolved four-wave-mixing signals with a multiconfigurational Ehrenfest approach. The Journal of Chemical Physics. 154.5
2021. Wideband Dielectric Properties of Silicon and Glass Substrates for Terahertz Integrated Circuits and Microsystems. Materials Research Express. 8.5
2021. Nonadiabatic Excited-State Molecular Dynamics Methodologies: Comparison and Convergence. Journal of Physical Chemistry Letters. 2970-2982 12.11
2021. Simulation of the effect of vibrational pre-excitation on the dynamics of pyrrole photo-dissociation. The Journal of Chemical Physics. 154.10
2021. Simulation of protein pulling dynamics on second time scale with boxed molecular dynamics. The Journal of Chemical Physics. 155.8
2021. All-electronic phase-resolved THz microscopy using the self-mixing effect in a semiconductor laser. ACS Photonics. 1001-1006 8.4
2021. ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations.. Journal of Chemical Theory and Computation. 4901-4912 17.8
2021. Coherent terahertz microscopy of modal field distributions in micro-resonators. APL Photonics. 6.6
2020
2020. Broadband Nonlinear Spectroscopy of Hydrogen-Like Levels in Ge:As. 2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
2020. Increasing the sensitivity of terahertz metamaterials for dielectric sensing by substrate etching. 2020 45th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz)
2020. Photoconductive Arrays on Insulating Substrates for High-Field Terahertz Generation. Optics Express. 17219-17231 28.12
2020. Correction to: Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate. Journal of Infrared, Millimeter, and Terahertz Waves. 1430-1430 41.11
2020. Vibronic Quantum Beating between Electronic Excited States in a Heterodimer. The Journal of Physical Chemistry B.
2020. Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate. Journal of Infrared, Millimeter and Terahertz Waves. 382-413 41.4
2020. Mechanical unfolding of proteins – comparative non-equilibrium molecular dynamics study. Biophysical Journal. 939-949 119
Dunn A; Bacon DR; Gill TB; Freeman JR; Li LH; Dean P; Linfield EH; Davies AG; Burnett AD (2020) Development of a Broadband Multidimensional THz Spectrometer IRMMW-THZ 2020
2019
2019. Photoconductive Arrays for High-Field Terahertz Generation. 44th International Conference on Infrared, Millimeter, and Terahertz Waves
2019. Calculating the Complex Permittivity of Powdered Crystalline Materials. 44th International Conference on Infrared, Millimeter, and Terahertz Waves
2019. Data associated with the calculation of the infrared and terahertz spectrum of sodium peroxodisulfate..
2019. Data associated with ’Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics’.
2019. Quantum system-bath dynamics with quantum superposition sampling and coupled generalized coherent states. Journal of Chemical Physics. 151
2019. Dynamics of a one-dimensional Holstein polaron: The multiconfigurational Ehrenfest method. Journal of Chemical Physics. 151.24
2019. Terahertz Dielectric Property Characterization of Photopolymers for Additive Manufacturing. IEEE Access. 12339-12347 7
2019. Photoinduced non-adiabatic energy transfer pathways in dendrimer building blocks. Journal of Chemical Physics. 150.12
2019. Ultrafast photodissociation dynamics of 2-ethylpyrrole: adding insight to experiment with ab initio multiple cloning. Physical Chemistry Chemical Physics. 3832-3841 21.7
2019. Simulation of the quantum dynamics of indistinguishable bosons with the method of coupled coherent states. Physical Review A. 100.1
2019. Increasing the sensitivity of terahertz split ring resonator metamaterials for dielectric sensing by localized substrate etching. Optics Express Srinivasan B (eds.). 23164-23172 27.16
2019. Tunable broadband terahertz polarizer using graphene-metal hybrid metasurface. Optics Express. 33768-33778 27.23
2019. Preparation and Application of Electrochemical Sensor Based on Molecularly Imprinted Polymer Coated Multi‐Walled Carbon Nanotubes for Nitrocellulose Detection. Propellants, Explosives, Pyrotechnics. 1337-1346 44.10
2019. Ultrafast photodissociation dynamics of pyrazole, imidazole and their deuterated derivatives using ab initio multiple cloning. Physical chemistry chemical physics : PCCP. 9987-9995 21.19
Duangrit N; Hong B; Burnett A; Akkaraekthalin P; Robertson I; Somjit N (2019) Terahertz Dielectric Property Characterization of Photopolymers for Additive Manufacturing RGJ University Forum
2018
2018. Data associated with ’Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging’.
2018. An ab initio multiple cloning approach for the simulation of photoinduced dynamics in conjugated molecules. Physical Chemistry Chemical Physics. 17762-17772 20.26
2018. Floquet Hamiltonian for incorporating electronic excitation by a laser pulse into simulations of non-adiabatic dynamics. Chemical Physics. 46-51 515
2018. Zombie states for description of structure and dynamics of multi-electron systems. Journal of Chemical Physics. 148.19
2018. Adaptively accelerating reactive molecular dynamics using boxed molecular dynamics in energy space. Journal of Chemical Theory and Computation. 4541-4552 14.9
2018. The effect of sampling techniques used in the multiconfigurational Ehrenfest method. Journal of Chemical Physics. 148.18
2017
2017. THz-TDS of liquids in a temperature-controlled transmission flowcell. IRMMW-THz 2017
2017. Investigation into free-space terahertz radiation from a LT-GaAs-on-quartz photoconductive emitter. IRMMW-THz 2017
2017. Time-frequency extraction of sample thickness and spectroscopic parameters using THz TDS. 42nd International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
2017. A Blind Test of Computational Technique for Predicting the Likelihood of Peptide Sequences to Cyclize. Journal of Physical Chemistry Letters. 2310-2315 8.10
2017. The Reaction between Sodium Hydroxide and Atomic Hydrogen in Atmospheric and Flame Chemistry. Journal of Physical Chemistry A. 7667-7674 121.40
2017. The Development of a Semtex-H Simulant for Terahertz Spectroscopy. Journal of Infrared, Millimeter and Terahertz Waves. 325-338 38.3
2017. Ab initio quantum direct dynamics simulations of ultrafast photochemistry with Multiconfigurational Ehrenfest approach. Chemical Physics. 200-218 493
2017. Comparison of ultrafast electron and X-ray diffraction - a computational study. Chemical Physics Letters. 300-305 683
2017. On-chip Terahertz-Frequency Measurements of Liquids. Analytical Chemistry. 7981-7987 89.15
2016 & previous
2012. Infraredand Raman Spectroscopy in Forensic Science. In: Chalmers JM; Edwards HGM; Hargreaves MD (eds.) Infraredand Raman Spectroscopy in Forensic Science.
2012. Terahertz Frequency Spectroscopy and its Potential for Security Applications. In: Infrared and Raman Spectroscopy in Forensic Science.
2010. Stereodynamics: Orientation and Alignment in Chemistry. In: Brouard M; Vallance C (eds.) Tutorials in Molecular Reaction Dynamics.
2004. Stereodynamics of simple reactions: How does the direction of the initial rotation control the reactivity. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
2016. Calculating the Complex Permittivity of Powdered Crystalline Material at Infrared and Terahertz Frequencies. 2016 41st International Conference on Infrared, Millimeter, and Terahertz waves (IRMMW-THz)
2013. Understanding the influence of morphology on the terahertz spectra of a powdered ionic crystalline system. 2013 38th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
2008. PHYS 31-Electronic polarization effects in the dynamics of the F/F*+ H-2 reaction. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
2016. Multilayer Extraction of Complex Refractive Index in Broadband Transmission Terahertz Time-Domain Spectroscopy. IRMMW-THz 2016
2016. Estimation of Spectroscopic Uncertainty and Correlation in Terahertz Time Domain Spectroscopy. IRMMW-THz 2016
2015. Accurate Material Parameter Extraction from Broadband Terahertz Spectroscopy. 40th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
2013. THz-TDS analysis of hidden explosives for homeland security scenarios. UCMMT 2013 - 2013 6th UK, Europe, China Millimeter Waves and THz Technology Workshop
2013. Optimization and application of on-chip terahertz Goubau lines. 2013 38th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)
2004. Quantum propagation on trajectory guided random grids of coupled coherent states. 227th ACS National Meeting
2015. On-chip Terahertz Spectroscopy of Liquid Mixtures. 40th International Conference on Infrared, Millimeter, and Terahertz Waves
2015. Development of planar Goubau line - microfluidic integrated devices for THz spectroscopy of liquid analytes. IET Colloquium on Millimetre-wave and Terahertz Engineering & Technology 2015
2016. Accurate Parameter Extraction From Liquids Measured Using On-chip Terahertz Spectroscopy. IRMMW-THz 2016
2008. Nonlinear pH responsive chemomechanical devices.. Polymer Preprints
2013. Terahertz time-domain spectroscopy of lysozyme and mouse urinary protein single crystals. International Conference on Infrared, Millimeter, and Terahertz Waves, IRMMW-THz
2014. High-power (> 1 Watt) terahertz frequency quantum cascade lasers for stand-off imaging. SET-210 Specialist Meeting on Novel infrared laser technology for modern battlefield requirements
2012. Coupled-coherent State Approach for High-order Harmonic Generation. High Intensity Lasers and High Field Phenomena
2016. Data associated with 'Design and Development of a Semtex Simulant Suitable for Measurements at THz Frequencies Using a Genetic Algorithm'.
2015. Dataset relating to ’PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals’.
2009. Numerical modeling of the problem of strong nonlinear deformation in Eulerian coordinates. Mathematical Models and Computer Simulations. 263-273 1.2
2002. Removal of coloured compounds from sugar solutions by adsorption onto anionic resins: equilibrium and kinetic study. SEP PURIF TECHNOL. 199-205 29.3
2006. Analysis of the H+D-2 reaction mechanism through consideration of the intrinsic reactant polarisation. PHYS CHEM CHEM PHYS. 4881-4896 8.42
2006. Mechanism and control of the F+H2 reaction at low and ultralow collision energies. Journal of Chemical Physics. pp.133104+ 125.13
2008. Quantum mechanical limits to the control of atom-diatom chemical reactions through the polarisation of the reactants. PHYS CHEM CHEM PHYS. 1139-1150 10.8
2012. Orientation effects in Cl+H-2 inelastic collisions: characterization of the mechanisms. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2911-2920 14.8
2007. The canonical and other mechanisms of elementary chemical reactions. Physical Chemistry, Chemical Physics: a journal of European Chemical Societies. 5794-5808 9
2011. Stereodynamics of the F plus HD(v=0, j=1) reaction: direct vs. resonant mechanisms. PHYS CHEM CHEM PHYS. 8345-8358 13.18
2010. Quantum mechanical mechanisms of inelastic and reactive H + D-2(v=0, j=2) collisions. PHYS CHEM CHEM PHYS. 13626-13636 12.41
2005. How Reactants Polarization Can Be Used to Change and Unravel Chemical Reactivity. Journal of Physical Chemistry A. 6200-6217 109.28
2001. The stereodynamics of the O(D-1) plus HD reaction on the ground 1 (1)A ' and excited 1 (1)A '' potential energy surfaces. J CHEM PHYS. 8328-8338 114.19
2005. Stereodynamics of simple reactions: How does the direction of the initial rotation control the reactivity. Abstracts of Papers of the American Chemical Society. pp.175+ 227
2009. The collisional depolarization of (2S+1)Sigma radicals by closed shell atoms: Theory and application to OH(A (2)Sigma(+))+Ar. J CHEM PHYS. 130.4
2007. Constraints at the transition state of the D + H2 reaction; quantum bottlenecks vs. stereodynamics. Physical Chemistry, Chemical Physics: a journal of European Chemical Societies. 5367-5373 9
2012. Quasi-classical trajectories study of Ne2Br2(B) vibrational predissociation: kinetics and product distributions.. J Chem Phys. 144303+ 136.14
1988. Modelling cubic autocatalysis by successive bimolecular steps. Chemical Engineering Science. 207-211 43.2
1999. F. Modelling cubic autocatalysis by successive bimolecular steps. 180-188 1.C
2004. Modelling wave propagation across a series of gaps. Physical Chemistry, Chemical Physics: a journal of European Chemical Societies. 4677-4681 6.19
2016. Free-space terahertz radiation from a LT-GaAs-on-quartz large-area photoconductive emitter. Optics Express. 26986-26997 24.23
2000. Modelling flow-distribution oscillations in the CDIMA reaction. Physical Chemistry, Chemical Physics: a journal of European Chemical Societies. 4013-4021 2
2001. Flow-distributed oscillation paterns in the oregonator model. Physical Chemistry, Chemical Physics: a journal of European Chemical Societies. 1435-1438 3.8
2002. Scaling and dynamics of "flow distributed oscillation patterns" in the Belousov-Zhabotinsky reaction. PHYS CHEM CHEM PHYS. 1299-1306 4.8
2000. Development of an expert system rulebase for the prospctive identification of photoallergens. Journal of Photochemistry and Photobiology, B: Biology. 54-61 58.1
2003. Interpretation of the temperature dependence of the crystal structure of [CuL2][BF4]2 (L = 2,6-dipyrazol-1-ylpyridine). Dalton Transactions. 1028-1032 5
2004. General discussion. FARADAY DISCUSSIONS. 355-381 127
1984. Thermal explosion of dispersed media. Criticality for discrete reactive particles in an inert matrix. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 973-983 80.8
1983. THERMAL EXPLOSIONS WITH EXTENSIVE REACTANT CONSUMPTION - A NEW CRITERION FOR CRITICALITY. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 13-30 390.1798
1982. MODELING THERMAL RUNAWAY AND CRITICALITY IN SYSTEMS WITH DIMINISHING REACTION-RATES - THE UNIFORM TEMPERATURE (SEMENOV) APPROXIMATION. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 29-47 380.1778
1982. Unifying approaches to the stationary-state theory of thermal explosion. Part 2. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 1731-1741 78.10
1982. Temperature distributions, critical conditions and scaling for exothermic materials under different boundary conditions. Part 2. - Intermediate boundary conditions (arbitrary biot number) and bodies of low symmetry. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 813-823 78.5
1982. Unifying approaches to the stationary-state theory of thermal explosion. Part 1. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 1721-1730 78.10
1982. Temperature distributions, critical conditions and scaling for exothermic materials under different boundary conditions. Part 1. - Semenov and Frank-Kamenetskii extremes. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 801-812 78.5
1982. OSCILLATIONS, GLOW AND IGNITION IN CARBON-MONOXIDE OXIDATION .2. OSCILLATIONS IN THE GAS-PHASE REACTION IN A CLOSED SYSTEM. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 293-314 381.1781
2016. Fully Atomistic Simulations of Protein Unfolding in Low Speed Atomic Force Microscope and Force Clamp Experiments with the Help of Boxed Molecular Dynamics. Journal of Physical Chemistry B. 700-708 120.4
2014. Recent applications of boxed molecular dynamics: a simple multiscale technique for atomistic simulations. Philosophical transactions of the Royal Society of London. Series A: Mathematical and physical sciences. 372.2021
1990. STATIONARY-STATE SOLUTIONS FOR COUPLED REACTION DIFFUSION AND TEMPERATURE-CONDUCTION EQUATIONS .2. SPHERICAL GEOMETRY WITH DIRICHLET BOUNDARY-CONDITIONS. PROCEEDINGS OF THE ROYAL SOCIETY-MATHEMATICAL AND PHYSICAL SCIENCES. 479-488 430.1880
1990. STATIONARY-STATE SOLUTIONS FOR COUPLED REACTION DIFFUSION AND TEMPERATURE-CONDUCTION EQUATIONS .1. INFINITE SLAB AND CYLINDER WITH GENERAL BOUNDARY-CONDITIONS. PROCEEDINGS OF THE ROYAL SOCIETY-MATHEMATICAL AND PHYSICAL SCIENCES. 459-477 430.1880
1988. Bi-periodic behaviour in the diffusive autocatalator. Physics Letters A. 260-265 128.5
1988. SIMPLE MODEL FOR SUSTAINED OSCILLATIONS IN ISOTHERMAL BRANCHED-CHAIN OR AUTOCATALYTIC REACTIONS IN A WELL-STIRRED OPEN SYSTEM. III MULTIPLE STATIONARY STATES AND HOPF BIFURCATIONS.. Proceedings of The Royal Society of London, Series A: Mathematical and Physical Sciences. 463-496 417.1853
2005. Magnetic resonance imaging of flow-distributed oscillations. J PHYS CHEM A. 8306-8313 109.37
2013. Rotational alignment effects in NO(X) Ar inelastic collisions: A theoretical study. Journal of Chemical Physics. 138.10
2011. A forensic case study: the detection of contraband drugs in carrier solutions by Raman spectroscopy.. Drug Test Anal. 539-543 3.9
2009. Broadband terahertz time-domain spectroscopy of drugs-of-abuse and the use of principal component analysis. ANALYST. 1658-1668 134.8
2010. Calculation and measurement of terahertz active normal modes in crystalline PETN.. Chemphyschem. 368-378 11.2
2013. Effect of molecular size and particle shape on the terahertz absorption of a homologous series of tetraalkylammoniunn salts. Analytical Chemistry. 7926-7934 85.16
2008. Terahertz vibrational absorption spectroscopy using microstrip-line waveguides. APPL PHYS LETT. 93.18
2013. Motion and interaction of aspirin crystals at aqueous-air interfaces.. J Phys Chem B. 13572-13577 117.43
2003. Locally coupled coherent states and Herman-Kluk dynamics. Journal of Chemical Physics. 2061-2071 118.5
2001. Pivotal role of human fetal cardial fibroblasts in the pathogenesis of autoantibody-associated congenital heart block. ARTHRITIS RHEUM. S160-S160 44.9
1994. Multistability, oscillations and travelling waves in a product-feedback autocatalator model. II The initiation and propagation of travelling waves. Philosophical Transactions - Royal Society of London, A. 389-615 349.1691
1992. MULTISTABILITY, OSCILLATIONS AND TRAVELING WAVES IN A PRODUCT-FEEDBACK AUTOCATALATOR MODEL .1. THE WELL-STIRRED SYSTEM. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 447-472 340.1659
1989. Bimolecular routes to cubic autocatalysis. Journal of Physical Chemistry. 2749-2755 93.7
2009. Mobilisation of bacteria in a fine-grained residual soil by electrophoresis. Journal of Hazardous Materials. 485-491 161.1
2008. Terahertz spectroscopy of explosives and drugs. MATER TODAY. 18-26 11.3
2000. Control of chaos in combustion reactions. Journal of Physical Chemistry B. 9944-9952 104
2004. Dynamical behaviour of the Belousov–Zhabotinsky reaction in a fed-batch reactor. Chemical Engineering Science. 139-148 59.1
2001. Control of product selectivity for a model with mutating autocatalysis. CHEM ENG SCI. 4587-4595 56.15
2009. On-chip terahertz Goubau-line waveguides with integrated photoconductive emitters and mode-discriminating detectors. APPL PHYS LETT. 95.9
1999. Attack and recoil angle dependence of the Li + HF → LiF + H Reaction at J = 0. Journal of Physical Chemistry A. 10749-10754 103.50
2008. The Gammaherpesvirus m2 Protein Manipulates the Fyn/Vav Pathway through a Multidocking Mechanism of Assembly. PLOS ONE. 3.2
1994. One-atom cage effect in I2—Ar complexes: can it be explained by linear ground-state isomers?. Chemical Physics. 185-194 187.1-2
1994. Fine vibrational structure in core‐to‐bound spectra of polyatomic molecules. The Journal of Chemical Physics. 5500-5514 101.7
1993. Optical and generalized oscillator strengths for inner-shell excitations in Ar and CO2. Journal of Molecular Structure: THEOCHEM. 71-80 282.1-2
1994. Experimental and theoretical determination of the optical and generalized oscillator strengths for the inner-shell excitation ofC 2 H 2
1999. Attack and Recoil Angle Dependence of the Li + HF → LiF + H Reaction at J = 0. The Journal of Physical Chemistry A. 10776-10782 103.50
1999. Attack angle dependence of the Na+HF→NaF+H reaction at J=0. Chemical Physics Letters. 257-264 309.3-4
2012. The influence of antieigenvalues and antieigenvectors on the correlation between the polarizations of reagents and products of molecular collisions. Molecular Physics. 1883-1892 110.15-16
2009. Single-Parameter Quantification of the Sensitivity of a Molecular Collision to Molecular Polarization. J PHYS CHEM A. 14943-14951 113.52
2013. Detection of terahertz frequency radiation via the photothermoelastic response of zincblende crystals. Journal of the Optical Society of America B. 3151-3160 30.12
2011. Measurement and analysis of the diffuse reflectance of powdered samples at terahertz frequencies using a quantum cascade laser.. J Chem Phys. 134304+ 134.13
2009. Dual-frequency imaging using an electrically tunable terahertz quantum cascade laser. Opt. Express. 20631-20641 17.23
2012. Resonant−phonon depopulation terahertz quantum cascade lasers and their application in spectroscopic imaging. Semiconductor Science and Technology. 27.9
2008. Absorption-sensitive diffuse reflection imaging of concealed powders using a terahertz quantum cascade laser. OPT EXPRESS. 5997-6007 16.9
2014. Terahertz imaging using quantum cascade lasers—a review of systems and applications. J. Phys. D: Appl. Phys.. 374008+ 47.37
2007. Raman spectroscopic analysis of human remains from a seventh century cist burial on Anglesey, UK.. Anal Bioanal Chem. 821-828 387.3
1982. Explosion hazards in exothermic materials: Critical conditions and scaling rules for masses of different geometry. Symposium (International) on Combustion. 825-833 19.1
2007. Far-infrared spectroscopic characterization of explosives for security applications using broadband terahertz time-domain spectroscopy.. Appl Spectrosc. 638-643 61.6
1984. Times to ignition in systems initiated by light. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 601-605 80.5
1983. Surface temperature gradients and rates of internal heat evolution at criticality for generalized heat transfer (arbitrary Biot number). Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 1629-1631 79.11
1992. THERMAL RUNAWAY IN A SYSTEM WITH A CONSTANT POWER SOURCE. COMBUSTION AND FLAME. 433-438 88.3-4
2016. Non-Adiabatic Excited State Molecular Dynamics of Phenylene Ethynylene Dendrimer Using Multiconfigurational Ehrenfest Approach. Physical Chemistry Chemical Physics. 10028-10040 2016.18
2004. General discussion. FARADAY DISCUSSIONS. 227-266 127
1992. Uncatalysed Belousov-Zhabotinskii reaction with pyrogallol: Experimental behaviour in a flow reactor and the influence of ferroin as catalyst. Journal of the Chemical Society, Faraday Transactions. 917-924 88.7
2009. Boxed molecular dynamics: a simple and general technique for accelerating rare event kinetics and mapping free energy in large molecular systems.. J Phys Chem B. 16603-16611 113.52
2011. Boxed Molecular Dynamics: Decorrelation Time Scales and the Kinetic Master Equation. J CHEM THEORY COMPUT. 1244-1252 7.5
2008. PHYS 607-Dynamics simulations of the dissociation of vibrationally excited HOSO2 to OH and SO2: IVR, dissociation rates, and the OH + SO2 high pressure limit. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 235
2009. Classical, quantum and statistical simulations of vibrationally excited HOSO(2): IVR, dissociation, and implications for OH + SO(2) kinetics at high pressures.. Phys Chem Chem Phys. 963-974 11.6
2002. The suppression of an exothermic branched-chain flame through endothermic reaction and radical scavenging. Proceedings of the Royal Society of London. Series A. Mathematical, Physical and Engineering Sciences. 2119-2138 458.2025
1985. The influence of initial temperature-excess on critical conditions for thermal explosion. Combustion and Flame. 227-236 61.3
1985. Multistability and sustained oscillations in isothermal, open systems. Cubic autocatalysis and the influence of competitive reactions. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. 1563-1567 81.7
1984. Multiplicity for isothermal autocatalytic reactions in open systems. Influence of reversibility and detailed balance. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases. 3409-3417 80.12
1984. BRANCHED-CHAIN REACTIONS IN OPEN SYSTEMS - THEORY OF THE OSCILLATORY IGNITION LIMIT FOR THE HYDROGEN+OXYGEN REACTION IN A CONTINUOUS-FLOW STIRRED-TANK REACTOR. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES. 243-258 394.1807
1987. SURFACE EFFECTS IN THE GAS-PHASE OXIDATION OF CARBON-MONOXIDE. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE. 49-53 84.1
1985. Oscillatory ignition of the H2 +O2 and CO+H2 +O2 reactions in open systems. Symposium (International) on Combustion. 1809-1815 20.1
1985. OSCILLATIONS, GLOW AND IGNITION IN CARBON MONOXIDE OXIDATION IN AN OPEN SYSTEM - I. EXPERIMENTAL STUDIES OF THE IGNITION DIAGRAM AND THE EFFECTS OF ADDED HYDROGEN.. Proceedings of The Royal Society of London, Series A: Mathematical and Physical Sciences. 21-44 397.1812
1985. OSCILLATION, GLOW AND IGNITION IN CARBON MONOXIDE OXIDATION IN AN OPEN SYSTEM: II. THEORY OF THE OSCILLATORY IGNITION LIMIT IN THE C. S. T. R.. Proceedings of The Royal Society of London, Series A: Mathematical and Physical Sciences. 187-204 402.1823
1988. OSCILLATIONS OF AN EXOTHERMIC REACTION IN A CLOSED SYSTEM .1. APPROXIMATE (EXPONENTIAL) REPRESENTATION OF ARRHENIUS TEMPERATURE-DEPENDENCE. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 321-341 416.1851
1990. THE DEVELOPMENT OF TRAVELING WAVES IN A SIMPLE ISOTHERMAL CHEMICAL-SYSTEM .3. CUBIC AND MIXED AUTOCATALYSIS. PROCEEDINGS OF THE ROYAL SOCIETY-MATHEMATICAL AND PHYSICAL SCIENCES. 509-524 430.1880
1983. THE APPROACH TO STATIONARY STATES OF AUTOCATALYTIC SYSTEMS IN THE CONTINUOUS-FLOW STIRRED TANK REACTOR. BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 379-382 87.5
1983. Autocatalysis in isothermal, open systems. The Journal of Chemical Physics. 6421-6423 79.12
1986. A NEW MODEL FOR OSCILLATORY BEHAVIOR IN CLOSED SYSTEMS - THE AUTOCATALATOR. BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 985-996 90.11
1990. ARCHETYPAL RESPONSE PATTERNS FOR OPEN CHEMICAL-SYSTEMS WITH 2 COMPONENTS. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES. 69-87 332.1624
1983. Absence of restrictions on permissible paths for changing the efficiencies of operation of flow reactors. Journal of Physical Chemistry. 1835-1838 87.11
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