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Number of items: 18.
Journal Article
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.
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.
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.
Robertson, Christopher, GonzΓ‘lez-VΓ‘zquez, JesΓΊs, Corral, Ines, DΓaz-Tendero, Sergio and DΓaz, Cristina (2019) Nonadiabatic scattering of NO off Au3 clusters : a simple and robust diabatic state manifold generation method for multiconfigurational wavefunctions. Journal of Computational Chemistry, 40 (6). pp. 794-810. doi:10.1002/jcc.25764 ISSN 0192-8651.
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.
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.
Dataset
Ismail, Idil, Robertson, Christopher and Habershon, Scott (2022) Data for Successes and challenges in using machine-learned activation energies in kinetic 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]
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]
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]
Habershon, Scott and Robertson, Christopher (2017) Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions. [Dataset]
This list was generated on Thu Mar 28 12:38:05 2024 GMT.