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Deidre M. Cleland
Deidre M. Cleland
Research Scientist, Computational Modelling, DATA61 CSIRO
在 data61.csiro.au 的电子邮件经过验证
标题
引用次数
引用次数
年份
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
4192010
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
1772011
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
1172011
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
1142014
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
992012
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
832020
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
662012
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
472009
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
352010
Representing molecular and materials data for unsupervised machine learning
E Swann, B Sun, DM Cleland, AS Barnard
Molecular simulation 44 (11), 905-920, 2018
262018
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
242009
Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo
MC Per, DM Cleland
The Journal of Chemical Physics 146 (16), 2017
232017
Performance of quantum Monte Carlo for calculating molecular bond lengths
DM Cleland, MC Per
The Journal of chemical physics 144 (12), 2016
142016
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), 2019
102019
Electron correlation effects in isomers of C20
DM Cleland, EK Fletcher, A Kuperman, MC Per
Journal of Physics: Materials 3 (2), 025006, 2020
92020
Roadmap on post-DFT methods for nanoscience
MC Per, DM Cleland
Nano Futures 4 (3), 032004, 2020
42020
The initiator full configuration interaction quantum Monte Carlo method: development and applications to molecular systems
DM Cleland
University of Cambridge, 2012
42012
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
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
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