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 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

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

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

Richings, Gareth W., Robertson, Christopher and Habershon, Scott (2019) Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? Faraday Discussions . doi:10.1039/c8fd00228b

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]