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Number of items: 93.
Journal Article
Gardner, James, Habershon, Scott and Maurer, Reinhard J. (2023) Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces. The Journal of Physical Chemistry C, 127 (31). pp. 15257-15270. doi:10.1021/acs.jpcc.3c03591 ISSN 1932-7455.
Fakhoury, Ziad, Sosso, Gabriele C. and Habershon, Scott (2023) Generating protein folding trajectories using contact-map-driven directed walks. Journal of Chemical Information and Modeling, 63 (7). pp. 2181-2195. doi:10.1021/acs.jcim.3c00023 ISSN 1549-960x.
Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2023) Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. The Journal of Chemical Physics, 158 (6). 064101 . doi:10.1063/5.0137137 ISSN 0021-9606.
Ismail, Idil, Chantreau Majerus, Raphael and Habershon, Scott (2022) Graph-driven reaction discovery : progress, challenges, and future opportunities. The Journal of Physical Chemistry A, 126 (40). pp. 7051-7069. doi:10.1021/acs.jpca.2c06408 ISSN 1089-5639.
Gardner, James, Douglas-Gallardo, Oscar A., Stark, Wojciech G., Westermayr, Julia, Janke, Svenja Maria, Habershon, Scott and Maurer, Reinhard J. (2022) NQCDynamics.jl : a Julia package for nonadiabatic quantum classical molecular dynamics in the condensed phase. The Journal of Chemical Physics, 156 (17). 174801 . doi:10.1063/5.0089436 ISSN 0021-9606.
Habershon, Scott (2022) Program synthesis of sparse algorithms for wave function and energy prediction in grid-based quantum simulations. Journal of Chemical Theory and Computation, 18 (4). pp. 2462-2478. doi:10.1021/acs.jctc.2c00035 ISSN 1549-9618.
Richings, Gareth W. and Habershon, Scott (2022) Predicting molecular photochemistry using machine-learning-enhanced quantum dynamics simulations. Accounts of Chemical Research, 55 (2). pp. 209-220. doi:10.1021/acs.accounts.1c00665 ISSN 0001-4842.
Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Successes and challenges in using machine-learned activation energies in kinetic simulations. The Journal of Chemical Physics, 57 (1). 014109. doi:10.1063/5.0096027 ISSN 0021-9606.
Dalton, Jack, Richings, Gareth W., Woolley, Jack Matthew, Abiola, Temitope T., Habershon, Scott and Stavros, Vasilios G. (2021) Experimental and computational analysis of para-hydroxy methylcinnamate following photoexcitation. Molecules, 26 (24). e7621. doi:10.3390/molecules26247621 ISSN 1420-3049.
Richings, Gareth W. and Habershon, Scott (2021) Analyzing grid-based direct quantum molecular dynamics using non-linear dimensionality reduction. Molecules, 26 (24). e7418. doi:10.3390/molecules26247418 ISSN 1420-3049.
Robertson, Christopher and Habershon, Scott (2021) Simple position and orientation preconditioning scheme for minimum energy path calculations. Journal of Computational Chemistry, 42 (11). pp. 761-770. doi:10.1002/jcc.26495 ISSN 0192-8651.
Robertson, Christopher, Hyland, Ross, Lacey, Andrew J. D., Havens, Sebastian and Habershon, Scott (2021) Identifying barrierless mechanisms for benzene formation in the interstellar medium using permutationally invariant reaction discovery. Journal of Chemical Theory and Computation, 17 (4). pp. 2307-2322. doi:10.1021/acs.jctc.1c00046 ISSN 1549-9618.
Chantreau Majerus, Raphael, Robertson, Christopher and Habershon, Scott (2021) Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations. The Journal of Chemical Physics, 155 (20). 204112. doi:10.1063/5.0064685 ISSN 0021-9606.
Habershon, Scott (2021) Solving the SchrΓΆdinger equation using program synthesis. Journal of Chemical Physics, 155 . 154102. doi:10.1063/5.0062497 ISSN 0021-9606.
Richings, Gareth W. and Habershon, Scott (2020) Direct grid-based nonadiabatic dynamics on machine-learned potential energy surfaces : application to spin-forbidden processes. Journal of Physical Chemistry A, 124 (44). pp. 9299-9313. doi:10.1021/acs.jpca.0c06125 ISSN 1089-5639.
Richings, Gareth and Habershon, Scott (2020) A new diabatization scheme for direct quantum dynamics : procrustes diabatization. Journal of Chemical Physics, 152 (15). 154108. doi:10.1063/5.0003254 ISSN 0021-9606.
Robertson, Christopher, Ismail, Idil and Habershon, Scott (2019) Traversing dense networks of elementary chemical reactions to predict minimumβenergy reaction mechanisms. ChemSystemsChem, 2 (4). e1900047. doi:10.1002/syst.201900047 ISSN 2570-4206.
Robertson, Christopher and Habershon, Scott (2019) Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. Catalysis Science & Technology, 9 (22). pp. 6357-6369. doi:10.1039/c9cy01997a ISSN 2044-4761.
Buxton, Samuel J., Quigley, David and Habershon, Scott (2019) The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. The Journal of Chemical Physics, 151 (14). 144503. doi:10.1063/1.5123992 ISSN 0021-9606.
Richings, Gareth, Robertson, Christopher and Habershon, Scott (2019) Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? Faraday Discussions, 216 . pp. 476-493. doi:10.1039/C8FD00228B ISSN 0301-7249.
Ismail, Idil, Stuttaford-Fowler, Holly B. V. A., Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Automatic proposal of multistep reaction mechanisms using a graph-driven search. The Journal of Physical Chemistry A, 123 (15). pp. 3407-3417. doi:10.1021/acs.jpca.9b01014 ISSN 1089-5639.
Richings, Gareth, Robertson, Christopher and Habershon, Scott (2019) Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. Journal of Chemical Theory and Computation, 15 (2). pp. 857-870. doi:10.1021/acs.jctc.8b00819 ISSN 1549-9618.
Polyak, Iakov, Richings, Gareth W., Habershon, Scott and Knowles, Peter J. (2019) Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. The Journal of Chemical Physics, 150 (4). 041101. doi:10.1063/1.5086358 ISSN 0021-9606.
Richings, Gareth and Habershon, Scott (2018) MCTDH on-the-fly : efficient grid-based quantum dynamics without pre-computed potential energy surfaces. Journal of Chemical Physics, 148 (13). 134116. doi:10.1063/1.5024869 ISSN 0021-9606.
Habershon, Scott and Robertson, Christopher (2018) Harmonic-phase path-integral approximation of thermal quantum correlation functions. The Journal of Chemical Physics, 148 (10). 102316. doi:10.1063/1.5002189 ISSN 0021-9606.
Buxton, Samuel and Habershon, Scott (2017) Accelerated path-integral simulations using ring-polymer interpolation. Journal of Chemical Physics, 147 . 224107. doi:10.1063/1.5006465 ISSN 0021-9606.
Habershon, Scott and Richings, Gareth (2017) Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. Chemical Physics Letters, 683 . pp. 228-233. doi:10.1016/j.cplett.2017.01.063 ISSN 0009-2614.
Baker, Lewis A. and Habershon, Scott (2017) Photosynthesis, pigmentβprotein complexes and electronic energy transport : simple models for complicated processes. Science Progress, 100 (3). pp. 313-330. doi:10.3184/003685017X14967574639964 ISSN 0036-8504.
Richings, Gareth and Habershon, Scott (2017) Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces. Journal of Chemical Theory and Computation, 13 (9). pp. 4017-4024. doi:10.1021/acs.jctc.7b00507 ISSN 1549-9618.
Saller, Maximilian A. C. and Habershon, Scott (2017) Quantum dynamics with short-time trajectories and minimal adaptive basis sets. Journal of Chemical Theory and Computation, 13 (7). pp. 3085-3096. doi:10.1021/acs.jctc.7b00021 ISSN 1549-9618.
Baker, Lewis A., Clark, Sarah L., Habershon, Scott and Stavros, Vasilios G. (2017) Ultrafast transient absorption spectroscopy of the sunscreen constituent ethylhexyl triazone. The Journal of Physical Chemistry Letters, 8 (10). pp. 2113-2118. doi:10.1021/acs.jpclett.7b00633 ISSN 1948-7185.
Hauser, Simone A., Emerson-King, Jack, Habershon, Scott and Chaplin, Adrian B. (2017) UV-light promoted CβH bond activation of benzene and fluorobenzenes by an iridium(i) pincer complex. Chemical Communications, 53 (26). pp. 3634-3636. doi:10.1039/C6CC09807J ISSN 1359-7345.
Alborzpour, Jonathan, Tew, David P. and Habershon, Scott (2016) Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression. Journal of Chemical Physics, 145 (17). 174112. doi:10.1063/1.4964902 ISSN 0021-9606.
Johnson, Christopher B., Spura, Thomas, Habershon, Scott and KΓΌhne, Thomas D. (2016) Quantum ring-polymer contraction method : including nuclear quantum effects at no additional computational cost in comparison toab initiomolecular dynamics. Physical Review E, 93 (4). doi:10.1103/PhysRevE.93.043305 ISSN 1539-3755.
Habershon, Scott (2016) Automated prediction of catalytic mechanism and rate law using graph-based reaction-path sampling. Journal of Chemical and Theory Computation, 12 (4). pp. 1786-1798. doi:10.1021/acs.jctc.6b00005 ISSN 1549-9618.
Baker, Lewis A., Horbury, Michael D., Greenough, Simon E., Allais, Florent, Walsh, Patrick S., Habershon, Scott and Stavros, Vasilios G. (2015) Ultrafast photoprotecting sunscreens in natural plants. The Journal of Physical Chemistry Letters, 7 (1). pp. 56-61. doi:10.1021/acs.jpclett.5b02474 ISSN 1948-7185.
Baker, Lewis A. and Habershon, Scott (2015) Robustness, efficiency, and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex. The Journal of Chemical Physics, 143 (10). 105101. doi:10.1063/1.4930110 ISSN 0021-9606.
Habershon, Scott (2015) Sampling reactive pathways with random walks in chemical space : applications to molecular dissociation and catalysis. The Journal of Chemical Physics, 143 (9). 094106. doi:10.1063/1.4929992 ISSN 0021-9606.
Saller, Maximilian A. C. and Habershon, Scott (2015) Basis set generation for quantum dynamics simulations using simple trajectory-based methods. Journal of Chemical Theory and Computation, 11 (1). pp. 8-16. doi:10.1021/ct500657f ISSN 1549-9618.
Mizukami, Wataru, Habershon, Scott and Tew, David P. (2014) A compact and accurate semi-global potential energy surface for malonaldehyde from constrained least squares regression. The Journal of Chemical Physics, Volume 141 (Number 14). Article number 144310. doi:10.1063/1.4897486 ISSN 0021-9606.
Habershon, Scott (2014) Zero-point energy effects in anion solvation shells. Physical Chemistry Chemical Physics, Volume 16 (Number 19). pp. 9154-9160. doi:10.1039/c4cp00528g ISSN 1463-9076.
Habershon, Scott (2013) Path integral density matrix dynamics : a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems. Journal of Chemical Physics, Volume 139 (Number 10). Article number 104107. doi:10.1063/1.4819322
Habershon, Scott, Manolopoulos, D. E., Markland, T. E. and Miller, III, T. F. (2013) Ring-polymer molecular dynamics : quantum effects in chemical dynamics from classical trajectories in an extended phase space. Annual Review of Physical Chemistry, 64 . pp. 387-413. doi:10.1146/annurev-physchem-040412-110122 ISSN 0066-426X.
Habershon, Scott (2012) Linear dependence and energy conservation in Gaussian wavepacket basis sets. Journal of Chemical Physics, Vol. 136 (No. 1). 014109. doi:10.1063/1.3671978 ISSN 1089-7690.
Habershon, Scott (2012) Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics. The Journal of Chemical Physics, Vol. 136 (No. 5). 054109. doi:10.1063/1.3681167 ISSN 1089-7690.
Habershon, Scott and Manolopoulos, D. E. (2011) Free energy calculations for a flexible water model. Physical Chemistry Chemical Physics, Vol. 13 . pp. 19714-19727. doi:10.1039/c1cp21520e ISSN 1463-9084.
Habershon, Scott and Manolopoulos, David E. (2011) Thermodynamic integration from classical to quantum mechanics. Journal of Chemical Physics , Vol. 135 (No. 22). p. 224111. doi:10.1063/1.3666011 ISSN 1089-7690.
Reilly, A. M., Habershon, Scott, Morrison, C. A. and Rankin, D. W. H. (2010) Simulating thermal motion in crystalline phase-I ammonia. Journal of Chemical Physics , Vol. 132 (No. 13). p. 134511. doi:10.1063/1.3387952 ISSN 1089-7690.
Reilly, A. M., Habershon, Scott, Morrison, C. A. and Rankin, D. W. H. (2010) Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations. Journal of Chemical Physics , Vol. 132 (No. 9). 094502. doi:10.1063/1.3335817 ISSN 1089-7690.
Habershon, Scott and Manolopoulos, D. E. (2009) Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water. Journal of Chemical Physics, Vol. 131 (No. 24). p. 244518. doi:10.1063/1.3276109 ISSN 1089-7690.
Habershon, Scott, Markland, T. E. and Manolopoulos, D. E. (2009) Competing quantum effects in the dynamics of a flexible water model. Journal of Chemical Physics, Vol. 131 (No. 2). 024501. doi:10.1063/1.3167790 ISSN 1089-7690.
Habershon, Scott, Fanourgakis, G. S. and Manolopoulos, D. E. (2008) Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. Journal of Chemical Physics , Vol. 129 (No. 7). 074501. doi:10.1063/1.2968555 ISSN 1089-7690.
Markland, T. E., Habershon, Scott and Manolopoulos, D. E. (2008) Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice. Journal of Chemical Physics , Vol. 128 (No. 19). p. 194506. doi:10.1063/1.2925792 ISSN 1089-7690.
Huang, X. C., Habershon, Scott and Bowman, J. M. (2008) Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl-(H2O) and H+(H2O)(2). Chemical Physics Letters, Vol. 450 (No. 4-6). p. 253. doi:10.1016/j.cplett.2007.11.048 ISSN 1873-4448.
Habershon, Scott, Braams, B. J. and Manolopoulos, D. E. (2007) Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics. Journal of Chemical Physics , Vol. 127 (No. 17). p. 174108. doi:10.1063/1.2786451 ISSN 1089-7690.
Zhou, Z. F., Siegler, V., Cheung, E. Y., Habershon, Scott, Harris, K. D. M. and Johnston, R. L. (2007) Advantages of a redefinition of variable-space in direct-space structure solution from powder X-ray diffraction data. ChemPhysChem, Vol. 8 (No. 5). pp. 650-653. doi:10.1002/cphc.200600726 ISSN 1439-7641.
Habershon, Scott and Zewail, A. H. (2006) Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm. ChemPhysChem, Vol. 7 (No. 2). p. 353. doi:10.1002/cphc.200500532 ISSN 1439-7641.
Habershon, Scott, Cheung, E. Y., Harris, K. D. M. and Johnston, R. L. (2004) An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data. Chemical Physics Letters, Vol. 390 (No. 4-6). pp. 394-398. doi:10.1016/j.cplett.2004.04.031 ISSN 1873-4448.
Alavi, A., Brown, R. J. C., Habershon, Scott, Harris, K. D. M. and Johnston, R. L. (2004) Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 102 (No. 9-10). p. 869. doi:10.1080/00268970410001695679 ISSN 1362-3028.
Habershon, Scott, Cheung, E. Y., Harris, K. D. M. and Johnston, R. L. (2004) Powder diffraction indexing as a pattern recognition problem: A new approach for unit cell determination based on an artificial neural network. The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 108 (No. 5). p. 711. doi:10.1021/jp0310596 ISSN 1520-5215.
Harris, K. D. M., Habershon, Scott, Cheung, E. Y. and Johnston, R. L. (2004) Developments in genetic algorithm techniques for structure solution from powder diffraction data. Zeitschrift fΓΌr Kristallographie - Crystalline Materials, Vol. 219 (No. 12). pp. 838-846. doi:10.1524/zkri.219.12.838.55856
Habershon, Scott, Harris, K. D. M. and Johnston, R. L. (2003) Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data. Journal of Computational Chemistry, Vol. 24 (No. 14). p. 1766. doi:10.1002/jcc.10326 ISSN 1096-987X.
Harris, K. D. M., Johnston, R. L., Cheung, E. Y., Turner, G. W., Habershon, Scott, Albesa-Jove, D., Tedesco, E. and Kariuki, B. M. (2002) Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: new insights in crystal engineering contexts. CrystEngComm, Vol. 63 . pp. 356-367. doi:10.1039/b202832h ISSN 1466-8033.
Habershon, Scott and Manby, F. R. (2002) Comment on: "Transforms for idempotency purification of density matrices in linear-scaling electronic- structure calculations". Chemical Physics Letters, Vol. 354 (No. 5-6). p. 527. doi:10.1016/S0009-2614(02)00160-4 ISSN 1873-4448.
Habershon, Scott, Harris, K. D. M., Johnston, R. L., Turner, G. W. and Johnston, J. M. (2002) Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data. Chemical Physics Letters, Vol. 353 (No. 3-4). p. 185. doi:10.1016/S0009-2614(01)01452-X ISSN 0009-2614.
Greig, L. M., Kariuki, B. M., Habershon, Scott, Spencer, N., Johnston, R. L., Harris, K. D. M. and Philp, D. (2002) Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes. New Journal of Chemistry, Vol. 26 (No. 6). p. 701. doi:10.1039/b110285k ISSN 1369-9261.
Lanning, O. J., Habershon, Scott, Harris, K. D. M., Johnston, R. L., Kariuki, B. M., Tedesco, E. and Turner, G. W. (2000) Definition of a 'guiding function' in global optimization: a hybrid approach combining energy and R-factor in structure solution from powder diffraction data. Chemical Physics Letters, Vol. 317 (No. 3-5). p. 296. doi:10.1016/S0009-2614(99)01366-4 ISSN 1873-4448.
Journal Item
Habershon, Scott and Baker, Lewis A. (2017) Photosynthetic pigment-protein complexes as highly-connected networks : implications for robust energy transport. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 473 (2201). ISSN 1364-5021 doi:10.1098/rspa.2017.0112
Dataset
Fakhoury, Ziad, Sosso, Gabriele C. and Habershon, Scott (2023) Dataset for "Generating protein folding trajectories using contact-map-driven directed walks". [Dataset] (In Press)
Gardner, James, Corken, Daniel, Janke, Svenja M., Habershon, Scott and Maurer, Reinhard J. (2022) Data for Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces. [Dataset]
Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Data for Successes and challenges in using machine-learned activation energies in kinetic simulations. [Dataset]
Habershon, Scott (2022) Data for Program synthesis of sparse algorithms for wave function and energy prediction in grid-based quantum simulations. [Dataset]
Chantreau Majerus, Raphael, Robertson, Christopher and Habershon, Scott (2022) Data for Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations. [Dataset]
Habershon, Scott (2021) Data for Solving the Schrodinger equation using program synthesis. [Dataset]
Robertson, Christopher and Habershon, Scott (2021) Data for Simple position and orientation preconditioning scheme for minimum energy path calculations. [Dataset]
Habershon, Scott, Robertson, Christopher, Hyland, Ross, Lacey, Andrew J. D. and Havens, Sebastian (2021) Dataset for Identifying barrierless mechanisms for benzene formation in the interstellar medium using permutationally-invariant reaction discovery. [Dataset]
Richings, Gareth W. and Habershon, Scott (2020) Data for Direct grid-based nonadiabatic dynamics on machine-learned potential energy surfaces : application to spin-forbidden processes. [Dataset]
Richings, Gareth and Habershon, Scott (2020) Data for A new diabatization scheme for direct quantum dynamics : procrustes diabatization. [Dataset]
Robertson, Christopher, Ismail, Idil and Habershon, Scott (2020) Data for Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms. [Dataset]
Robertson, Christopher and Habershon, Scott (2019) Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. [Dataset]
Ismail, Idil, Stuttaford-Fowler, Holly, Ochan-Ashok, Curtis, Robertson, Christopher and Habershon, Scott (2019) Data for Automatic proposal of multi-step reaction mechanisms using a graph-driven search. [Dataset]
Buxton, Samuel J., Quigley, David and Habershon, Scott (2018) Data for The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. [Dataset] (Submitted)
Habershon, Scott, Richings, Gareth and Robertson, Christopher (2018) Data for Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. [Dataset]
Habershon, Scott and Richtings, Gareth (2018) Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces. [Dataset] (Unpublished)
Buxton, Samuel and Habershon, Scott (2017) Data for Accelerated path-integral simulations using ring-polymer interpolation. [Dataset]
Habershon, Scott and Robertson, Christopher (2017) Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions. [Dataset]
Baker, Lewis A. and Habershon, Scott (2017) Data for Photosynthesis, pigment-protein complexes and electronic energy transport - simple models for complicated processes. [Dataset]
Habershon, Scott and Richings, Gareth (2017) Data for Direct quantum dynamics using grid-based wavefunction propagation and machine-learned potential energy surfaces. [Dataset] (Submitted)
Baker, Lewis A., Clark, Sarah L., Habershon, Scott and Stavros, Vasilios G. (2017) Data for Ultrafast transient absorption spectroscopy of the sunscreen constituent ethylhexyl triazone. [Dataset]
Habershon, Scott and Richings, Gareth (2017) Data for Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. [Dataset]
Saller, Maximilian A. C. and Habershon, Scott (2017) Data for Quantum dynamics with short-time trajectories and minimal adaptive basis sets. [Dataset]
Habershon, Scott, Alborzpour, Jonathan and Tew, David P. (2016) Data for Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression. [Dataset]
Habershon, Scott and Baker, Lewis A. Data for Photosynthetic pigment-protein complexes as highly-connected networks : implications for robust energy transport. [Dataset]
This list was generated on Fri Mar 29 12:41:05 2024 GMT.