2022

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]

2021

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

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]

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

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 . doi:10.1021/acs.jctc.1c00046

2020

Habershon, Scott, Ismail, Idil and Robertson, Christopher (2020) Data for Traversing dense networks of elementary chemical reactions to predict minimum-energy reaction mechanisms. [Dataset]

2019

Robertson, Christopher and Habershon, Scott (2019) Data for Fast screening of homogeneous catalysis mechanisms using graph-driven searches and approximate quantum chemistry. [Dataset]

Robertson, Christopher, Ismail, Idil and Habershon, Scott (2019) Traversing dense networks of elementary chemical reactions to predict minimum‐energy reaction mechanisms. ChemSystemsChem, 2 (4). e1900047. doi:10.1002/syst.201900047

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

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

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

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]

Robertson, Christopher, González-Vázquez, Jesús, Corral, Ines, Díaz-Tendero, Sergio and Díaz, 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

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

2018

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

2017

Habershon, Scott and Robertson, Christopher (2017) Data for Harmonic-phase path-integral approximation of thermal quantum correlation functions. [Dataset]