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Scott Habershon - Publications

Affiliations: 
2001-2004 Chemistry University of Birmingham (UK) 
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59 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Ismail I, Chantreau Majerus R, Habershon S. Graph-Driven Reaction Discovery: Progress, Challenges, and Future Opportunities. The Journal of Physical Chemistry. A. 126: 7051-7069. PMID 36190262 DOI: 10.1021/acs.jpca.2c06408  0.727
2022 Richings GW, Habershon S. Predicting Molecular Photochemistry Using Machine-Learning-Enhanced Quantum Dynamics Simulations. Accounts of Chemical Research. 55: 209-220. PMID 34982533 DOI: 10.1021/acs.accounts.1c00665  0.324
2021 Dalton J, Richings GW, Woolley JM, Abiola TT, Habershon S, Stavros VG. Experimental and Computational Analysis of -Hydroxy Methylcinnamate following Photoexcitation. Molecules (Basel, Switzerland). 26. PMID 34946701 DOI: 10.3390/molecules26247621  0.525
2020 Richings GW, Habershon S. A new diabatization scheme for direct quantum dynamics: Procrustes diabatization. The Journal of Chemical Physics. 152: 154108. PMID 32321267 DOI: 10.1063/5.0003254  0.376
2019 Alvertis AM, Barford W, Bourne Worster S, Burghardt I, Datta A, Dijkstra A, Fay T, Ghosh S, Grünbaum T, Habershon S, Hore PJ, Hutchinson D, Iyengar S, Jones AR, Jones G, et al. Quantum coherence in complex environments: general discussion. Faraday Discussions. PMID 31793613 DOI: 10.1039/C9Fd90076D  0.742
2019 Alvertis AM, Barford W, Bourne Worster S, Burghardt I, Chin A, Datta A, Dijkstra A, Fay T, Fielding H, Grünbaum T, Habershon S, Hammes-Schiffer S, Iyengar S, Jones AR, Komarova K, et al. Spectroscopic signatures of quantum effects: general discussion. Faraday Discussions. PMID 31778136 DOI: 10.1039/C9Fd90074H  0.343
2019 Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, et al. Emerging opportunities and future directions: general discussion. Faraday Discussions. PMID 31777883 DOI: 10.1039/C9Fd90077B  0.726
2019 Buxton SJ, Quigley D, Habershon S. The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice. The Journal of Chemical Physics. 151: 144503. PMID 31615225 DOI: 10.1063/1.5123992  0.32
2019 Ashfold M, Bai S, Bradforth S, Chabera P, Cina J, Crespo-Hernández CE, das Neves Rodrigues N, Duchi M, Fleming G, Grieco C, Habershon S, Haggmark M, Hammes-Schiffer S, Hsieh ST, Kohler B, et al. Photo-protection/photo-damage in natural systems: general discussion. Faraday Discussions. PMID 31273373 DOI: 10.1039/C9Fd90031D  0.55
2019 Richings GW, Robertson C, Habershon S. Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? Faraday Discussions. PMID 31016309 DOI: 10.1039/C8Fd00228B  0.423
2019 Ismail I, Stuttaford-Fowler H, Ochan-Ashok C, Robertson C, Habershon S. Automatic Proposal of Multi-Step Reaction Mechanisms Using a Graph-Driven Search. The Journal of Physical Chemistry. A. PMID 30900894 DOI: 10.1021/Acs.Jpca.9B01014  0.725
2019 Polyak I, Richings GW, Habershon S, Knowles PJ. Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regression. The Journal of Chemical Physics. 150: 041101. PMID 30709252 DOI: 10.1063/1.5086358  0.401
2019 Robertson C, Habershon S. Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry Catalysis Science & Technology. 9: 6357-6369. DOI: 10.1039/C9Cy01997A  0.35
2018 Richings GW, Robertson C, Habershon S. Improved on-the-fly MCTDH simulations with many-body-potential tensor decomposition and projection diabatisation. Journal of Chemical Theory and Computation. PMID 30521337 DOI: 10.1021/Acs.Jctc.8B00819  0.354
2018 Richings GW, Habershon S. MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces. The Journal of Chemical Physics. 148: 134116. PMID 29626895 DOI: 10.1063/1.5024869  0.394
2018 Robertson C, Habershon S. Harmonic-phase path-integral approximation of thermal quantum correlation functions. The Journal of Chemical Physics. 148: 102316. PMID 29544325 DOI: 10.1063/1.5002189  0.343
2017 Buxton SJ, Habershon S. Accelerated path-integral simulations using ring-polymer interpolation. The Journal of Chemical Physics. 147: 224107. PMID 29246050 DOI: 10.1063/1.5006465  0.336
2017 Baker LA, Habershon S. Photosynthesis, pigment-protein complexes and electronic energy transport: simple models for complicated processes. Science Progress. 100: 313-330. PMID 28779762 DOI: 10.3184/003685017X14967574639964  0.713
2017 Richings GW, Habershon S. Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces. Journal of Chemical Theory and Computation. 13: 4012-4024. PMID 28719206 DOI: 10.1021/Acs.Jctc.7B00507  0.393
2017 Baker LA, Habershon S. Photosynthetic pigment-protein complexes as highly connected networks: implications for robust energy transport. Proceedings. Mathematical, Physical, and Engineering Sciences. 473: 20170112. PMID 28588417 DOI: 10.1098/Rspa.2017.0112  0.721
2017 Saller MAC, Habershon S. Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets. Journal of Chemical Theory and Computation. 13: 3085-3096. PMID 28562062 DOI: 10.1021/Acs.Jctc.7B00021  0.693
2017 Baker LA, Clark SL, Habershon S, Stavros VG. Ultrafast Transient Absorption Spectroscopy of the Sunscreen Constituent Ethylhexyl Triazone. The Journal of Physical Chemistry Letters. PMID 28437110 DOI: 10.1021/Acs.Jpclett.7B00633  0.748
2017 Richings GW, Habershon S. Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces Chemical Physics Letters. 683: 228-233. DOI: 10.1016/J.Cplett.2017.01.063  0.4
2016 Althorpe SC, Ananth N, Angulo G, Astumian RD, Beniwal V, Blumberger J, Bolhuis PG, Ensing B, Glowacki DR, Habershon S, Hammes-Schiffer S, Hele TJ, Makri N, Manolopoulos DE, McKemmish LK, et al. Non-adiabatic reactions: general discussion. Faraday Discussions. PMID 27929583 DOI: 10.1039/C6Fd90078J  0.711
2016 Alborzpour JP, Tew DP, Habershon S. Efficient and accurate evaluation of potential energy matrix elements for quantum dynamics using Gaussian process regression. The Journal of Chemical Physics. 145: 174112. PMID 27825241 DOI: 10.1063/1.4964902  0.341
2016 John C, Spura T, Habershon S, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab initio molecular dynamics. Physical Review. E. 93: 043305. PMID 27176426 DOI: 10.1103/Physreve.93.043305  0.383
2016 Habershon S. Automated Prediction of Catalytic Mechanism and Rate Law Using Graph-Based Reaction Path Sampling. Journal of Chemical Theory and Computation. 12: 1786-98. PMID 26938837 DOI: 10.1021/Acs.Jctc.6B00005  0.418
2015 Baker LA, Horbury MD, Greenough SE, Allais F, Walsh PS, Habershon S, Stavros VG. Ultrafast Photoprotecting Sunscreens in Natural Plants. The Journal of Physical Chemistry Letters. PMID 26654715 DOI: 10.1021/Acs.Jpclett.5B02474  0.744
2015 Saller MA, Habershon S. Basis set generation for quantum dynamics simulations using simple trajectory-based methods. Journal of Chemical Theory and Computation. 11: 8-16. PMID 26574198 DOI: 10.1021/Ct500657F  0.712
2015 Baker LA, Habershon S. Robustness, efficiency, and optimality in the Fenna-Matthews-Olson photosynthetic pigment-protein complex. The Journal of Chemical Physics. 143: 105101. PMID 26374060 DOI: 10.1063/1.4930110  0.721
2015 Habershon S. Sampling reactive pathways with random walks in chemical space: Applications to molecular dissociation and catalysis. The Journal of Chemical Physics. 143: 094106. PMID 26342358 DOI: 10.1063/1.4929992  0.416
2015 Spura T, John C, Habershon S, Kühne TD. Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force-matching approach Molecular Physics. 113: 808-822. DOI: 10.1080/00268976.2014.981231  0.348
2014 Habershon S. Zero-point energy effects in anion solvation shells. Physical Chemistry Chemical Physics : Pccp. 16: 9154-60. PMID 24709978 DOI: 10.1039/C4Cp00528G  0.361
2013 Habershon S. Path integral density matrix dynamics: a method for calculating time-dependent properties in thermal adiabatic and non-adiabatic systems. The Journal of Chemical Physics. 139: 104107. PMID 24050328 DOI: 10.1063/1.4819322  0.359
2013 Habershon S, Manolopoulos DE, Markland TE, Miller TF. Ring-polymer molecular dynamics: quantum effects in chemical dynamics from classical trajectories in an extended phase space. Annual Review of Physical Chemistry. 64: 387-413. PMID 23298242 DOI: 10.1146/Annurev-Physchem-040412-110122  0.717
2012 Habershon S. Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics. The Journal of Chemical Physics. 136: 054109. PMID 22320727 DOI: 10.1063/1.3681167  0.357
2012 Habershon S. Linear dependence and energy conservation in Gaussian wavepacket basis sets. The Journal of Chemical Physics. 136: 014109. PMID 22239771 DOI: 10.1063/1.3671978  0.383
2011 Habershon S, Manolopoulos DE. Thermodynamic integration from classical to quantum mechanics. The Journal of Chemical Physics. 135: 224111. PMID 22168684 DOI: 10.1063/1.3666011  0.597
2011 Habershon S, Manolopoulos DE. Free energy calculations for a flexible water model. Physical Chemistry Chemical Physics : Pccp. 13: 19714-27. PMID 21887423 DOI: 10.1039/C1Cp21520E  0.583
2010 Reilly AM, Habershon S, Morrison CA, Rankin DW. Simulating thermal motion in crystalline phase-I ammonia. The Journal of Chemical Physics. 132: 134511. PMID 20387945 DOI: 10.1063/1.3387952  0.333
2010 Reilly AM, Habershon S, Morrison CA, Rankin DW. Determination of the experimental equilibrium structure of solid nitromethane using path-integral molecular dynamics simulations. The Journal of Chemical Physics. 132: 094502. PMID 20210400 DOI: 10.1063/1.3335817  0.337
2009 Habershon S, Manolopoulos DE. Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water. The Journal of Chemical Physics. 131: 244518. PMID 20059090 DOI: 10.1063/1.3276109  0.599
2009 Habershon S, Markland TE, Manolopoulos DE. Competing quantum effects in the dynamics of a flexible water model. The Journal of Chemical Physics. 131: 024501. PMID 19603998 DOI: 10.1063/1.3167790  0.726
2008 Habershon S, Fanourgakis GS, Manolopoulos DE. Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. The Journal of Chemical Physics. 129: 074501. PMID 19044777 DOI: 10.1063/1.2968555  0.564
2008 Markland TE, Habershon S, Manolopoulos DE. Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice. The Journal of Chemical Physics. 128: 194506. PMID 18500879 DOI: 10.1063/1.2925792  0.703
2008 Huang X, Habershon S, Bowman JM. Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2 Chemical Physics Letters. 450: 253-257. DOI: 10.1016/J.Cplett.2007.11.048  0.338
2007 Habershon S, Braams BJ, Manolopoulos DE. Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics. The Journal of Chemical Physics. 127: 174108. PMID 17994808 DOI: 10.1063/1.2786451  0.58
2007 Zhou Z, Siegler V, Cheung EY, Habershon S, Harris KD, Johnston RL. Advantages of a redefinition of variable-space in direct-space structure solution from powder x-ray diffraction data. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 650-3. PMID 17348052 DOI: 10.1002/Cphc.200600726  0.514
2006 Habershon S, Zewail AH. Determining molecular structures and conformations directly from electron diffraction using a genetic algorithm. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 353-62. PMID 16411250 DOI: 10.1002/Cphc.200500532  0.532
2004 Habershon S, Albesa-Jové D, Cheung EY, Turner GW, Johnston RL, Harris KDM. Fundamental Developments in Direct-Space Techniques for Structure Solution from Powder Diffraction Data Materials Science Forum. 11-22. DOI: 10.4028/Www.Scientific.Net/Msf.443-444.11  0.513
2004 Harris KDM, Habershon S, Cheung EY, Johnston RL. Developments in genetic algorithm techniques for structure solution from powder diffraction data Zeitschrift FüR Kristallographie - Crystalline Materials. 219. DOI: 10.1524/Zkri.219.12.838.55856  0.508
2004 Alavi A, Brown RJC, Habershon S, Harris KDM, Johnston RL. Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum Molecular Physics. 102: 869-876. DOI: 10.1080/00268970410001695679  0.507
2004 Habershon S, Cheung EY, Harris KDM, Johnston RL. 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 A. 108: 711-716. DOI: 10.1021/Jp0310596  0.492
2004 Habershon S, Cheung EY, Harris KD, Johnston RL. An efficient algorithm for calculating whole-profile functions in crystal structure solution from powder diffraction data Chemical Physics Letters. 390: 394-398. DOI: 10.1016/J.Cplett.2004.04.031  0.518
2003 Habershon S, Harris KD, Johnston RL. Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data. Journal of Computational Chemistry. 24: 1766-74. PMID 12964195 DOI: 10.1002/Jcc.10326  0.528
2002 Harris KDM, Johnston RL, Cheung EY, Turner GW, Habershon S, Albesa-Jové D, Tedesco E, Kariuki BM. Recent advances in opportunities for solving molecular crystal structures directly from powder diffraction data: New insights in crystal engineering contexts Crystengcomm. 4: 356-367. DOI: 10.1039/B202832H  0.516
2002 Greig LM, Kariuki BM, Habershon S, Spencer N, Johnston RL, Harris KDM, Philp D. Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene: a model building block for self-assembly processes New Journal of Chemistry. 26: 701-710. DOI: 10.1039/B110285K  0.514
2002 Habershon S, Harris KDM, Johnston RL, Turner GW, Johnston JM. Gaining insights into the evolutionary behaviour in genetic algorithm calculations, with applications in structure solution from powder diffraction data Chemical Physics Letters. 353: 185-194. DOI: 10.1016/S0009-2614(01)01452-X  0.518
2000 Lanning OJ, Habershon S, Harris KD, Johnston RL, Kariuki BM, Tedesco E, Turner GW. 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. 317: 296-303. DOI: 10.1016/S0009-2614(99)01366-4  0.515
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