Deidre M. Cleland
Deidre M. Cleland
Research Scientist, Computational Modelling, DATA61 CSIRO
Verified email at data61.csiro.au
Title
Cited by
Cited by
Year
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), 041103, 2010
3142010
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), 084104, 2011
1442011
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), 024112, 2011
942011
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), 244117, 2014
862014
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
862012
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), 164112, 2012
532012
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
422009
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
282010
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), 034107, 2020
222020
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
222009
Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo
MC Per, DM Cleland
The Journal of chemical physics 146 (16), 164101, 2017
192017
Representing molecular and materials data for unsupervised machine learning
E Swann, B Sun, DM Cleland, AS Barnard
Molecular simulation 44 (11), 905-920, 2018
162018
Performance of quantum Monte Carlo for calculating molecular bond lengths
DM Cleland, MC Per
The Journal of chemical physics 144 (12), 124108, 2016
112016
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
112011
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), 184101, 2019
42019
The initiator full configuration interaction quantum Monte Carlo method: development and applications to molecular systems
DM Cleland
University of Cambridge, 2012
42012
Electron correlation effects in isomers of C20
DM Cleland, EK Fletcher, A Kuperman, MC Per
Journal of Physics: Materials 3 (2), 025006, 2020
22020
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
2020
Roadmap on post-DFT methods for nanoscience
MC Per, DM Cleland
Nano Futures 4 (3), 032004, 2020
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
The system can't perform the operation now. Try again later.
Articles 1–20