Dennis R. Salahub

University of Ottawa — Canada

Physics and Astronomy · Physical Sciences

74h-index27.5kcitations410works1.42yr avg
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Research Topics

Advanced Chemical Physics Studies(218), Spectroscopy and Quantum Chemical Studies(77), Catalytic Processes in Materials Science(40), Machine Learning in Materials Science(37), Catalysis and Oxidation Reactions(33)

Publications409 total

Systematic evaluation of hardware-efficient ansätze for accurate quantum chemistry calculation in hybrid quantum algorithms
Computational and Theoretical Chemistry·2025
Toward Versatility: A Flexible Generalized Gradient Approximation Exchange Functional
Journal of Chemical Theory and Computation·2025
Author response for "Seeking Metal-Organic Frameworks for hydrogen storage using classical and quantum active learning"
2025
Author response for "Seeking Metal-Organic Frameworks for hydrogen storage using classical and quantum active learning"
2025
ABO3 materials clustering with quantum swap-test algorithm
Computational Materials Science·2025
Quantum Active Learning for Structural Determination of Doped Nanoparticles - A Case Study of 4Al@Si11
Journal of the Brazilian Chemical Society·2025· 1 citedOpen Access
Towards ML- and QML-Accelerated Discovery of Catalytic Materials and Mechanisms—A Progress Review
Progress in theoretical chemistry and physics·2025· 1 cited
Monolayer Ba2tio4 and Sr2tio4 Perovskenes: A First-Principles Study
SSRN Electronic Journal·2025· 1 citedOpen Access
Seeking metal–organic frameworks for hydrogen storage using classical and quantum active learning
Physical Chemistry Chemical Physics·2025· 1 cited
Automated Exploration of Heterogeneous Catalysis with a Gas–Solid Nanoreactor
ACS Catalysis·2024· 5 cited
Quantum Active Learning for Structural Determination of Doped Nanoparticles -- a Case Study of 4Al@Si$_{11}$
arXiv (Cornell University)·2024Open Access
Narrow band gap base metal double perovskite oxides through copper doping of Ba2Ca0.67Nb1.33O6
Ceramics International·2024
Exploring Quantum Active Learning for Materials Design and Discovery
arXiv (Cornell University)·2024· 2 citedOpen Access
Exploring Quantum Active Learning for Materials Design and Discovery
2024· 5 cited
Substitutional Cu Doping at Ca and Nb Sites in Ba<sub>3</sub>CaNb<sub>2</sub>O<sub>9</sub> Toward Improved Photoactivity–A First-Principles HSE06 Study
The Journal of Physical Chemistry C·2024· 1 cited
<scp>Active‐learning</scp> for global optimization of <scp>Ni‐Ceria</scp> nanoparticles: The case of <scp>Ce<sub>4−x</sub>Ni<sub>x</sub>O<sub>8−</sub></scp><sub>x</sub> (x = 1, 2, 3)
Journal of Computational Chemistry·2024· 3 citedOpen Access
Reinforcement learning for in silico determination of adsorbate—substrate structures
Journal of Computational Chemistry·2024· 3 citedOpen Access
System-Specific Parameter Optimization for Nonpolarizable and Polarizable Force Fields
Journal of Chemical Theory and Computation·2024· 3 citedOpen Access
Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations
Physical Chemistry Chemical Physics·2023· 12 cited
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
The Journal of Chemical Physics·2023· 5 cited
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Frequent Co-authors

Vladimir G. Malkin(7), Olga L. Malkina(7), Mark E. Casida(5), Jan Andzelm(5), Dong‐Qing Wei(5), Andreas M. Köster(4), Alberto Vela(4), Christine Jamorski(3), Imre Pápai(3), Mark E. Casida(3), Patrizia Calaminici(3), R. P. Messmer(3), Nino Russo(3), Kim C. Casida(2), Alain St‐Amant(2), Pavel Hobza(2), Alain Rochefort(2), Phaedon Avouris(2), Patrick Duffy(2), Yanyi Chu(2)