| Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo D Cleland, GH Booth, A Alavi The Journal of chemical physics 132 (4), 2010 | 438 | 2010 |
| Breaking the carbon dimer: The challenges of multiple bond dissociation with full configuration interaction quantum Monte Carlo methods GH Booth, D Cleland, AJW Thom, A Alavi The Journal of chemical physics 135 (8), 2011 | 185 | 2011 |
| A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo DM Cleland, GH Booth, A Alavi The Journal of chemical physics 134 (2), 2011 | 122 | 2011 |
| Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo C Overy, GH Booth, NS Blunt, JJ Shepherd, D Cleland, A Alavi The Journal of chemical physics 141 (24), 2014 | 117 | 2014 |
| Taming the first-row diatomics: A full configuration interaction quantum Monte Carlo study D Cleland, GH Booth, C Overy, A Alavi Journal of chemical theory and computation 8 (11), 4138-4152, 2012 | 100 | 2012 |
| NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods K Guther, RJ Anderson, NS Blunt, NA Bogdanov, D Cleland, N Dattani, ... The Journal of chemical physics 153 (3), 2020 | 87 | 2020 |
| An explicitly correlated approach to basis set incompleteness in full configuration interaction quantum Monte Carlo GH Booth, D Cleland, A Alavi, DP Tew The Journal of chemical physics 137 (16), 2012 | 68 | 2012 |
| Linker Conjugation Effects in Rhenium (I) Bifunctional Hole‐Transport/Emitter Molecules DM Cleland, G Irwin, P Wagner, DL Officer, KC Gordon Chemistry–A European Journal 15 (15), 3682-3690, 2009 | 47 | 2009 |
| Strongly Absorbing π–π* States in Heteroleptic Dipyrrin/2, 2′‐Bipyridine Ruthenium Complexes: Excited‐State Dynamics from Resonance Raman Spectroscopy TM McLean, DM Cleland, SJ Lind, KC Gordon, SG Telfer, MR Waterland Chemistry–An Asian Journal 5 (9), 2036-2046, 2010 | 35 | 2010 |
| Representing molecular and materials data for unsupervised machine learning E Swann, B Sun, DM Cleland, AS Barnard Molecular simulation 44 (11), 905-920, 2018 | 29 | 2018 |
| Tuning the optical properties of ZnTPP using carbonyl ring fusion DM Cleland, KC Gordon, DL Officer, P Wagner, PJ Walsh Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 74 (4 …, 2009 | 24 | 2009 |
| Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo MC Per, DM Cleland The Journal of Chemical Physics 146 (16), 2017 | 22 | 2017 |
| Performance of quantum Monte Carlo for calculating molecular bond lengths DM Cleland, MC Per The Journal of chemical physics 144 (12), 2016 | 13 | 2016 |
| Electron correlation effects in isomers of C20 DM Cleland, EK Fletcher, A Kuperman, MC Per Journal of Physics: Materials 3 (2), 025006, 2020 | 12 | 2020 |
| Raman spectroscopy of dipyrrins: nonresonant, resonant and surface‐enhanced cross‐sections and enhancement factors TM McLean, D Cleland, KC Gordon, SG Telfer, MR Waterland Journal of Raman Spectroscopy 42 (12), 2154-2164, 2011 | 12 | 2011 |
| Density functional orbitals in quantum Monte Carlo: The importance of accurate densities MC Per, EK Fletcher, DM Cleland The Journal of Chemical Physics 150 (18), 2019 | 10 | 2019 |
| Roadmap on post-DFT methods for nanoscience MC Per, DM Cleland Nano Futures 4 (3), 032004, 2020 | 5 | 2020 |
| The initiator full configuration interaction quantum Monte Carlo method: development and applications to molecular systems DM Cleland University of Cambridge, 2012 | 4 | 2012 |
| Reliable radical stabilization energies from diffusion Monte Carlo calculations MC Per, EK Fletcher, ET Swann, DM Cleland Journal of Computational Chemistry 41 (27), 2378-2382, 2020 | 2 | 2020 |
| Reduced Density Matrices in Full Configuration Interaction Quantum Monte Carlo C Overy, D Cleland, GH Booth, JJ Shepherd, A Alavi APS March Meeting Abstracts 2013, W24. 005, 2013 | | 2013 |
