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Ilias Magoulas
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Recent developments in the general atomic and molecular electronic structure system
GMJ Barca, C Bertoni, L Carrington, D Datta, N De Silva, JE Deustua, ...
The Journal of Chemical Physics 152 (15), 154102, 2020
8712020
The ground state electronic energy of benzene
JJ Eriksen, TA Anderson, JE Deustua, K Ghanem, D Hait, MR Hoffmann, ...
The Journal of Physical Chemistry Letters 11 (20), 8922-8929, 2020
1302020
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
JE Deustua, I Magoulas, J Shen, P Piecuch
The Journal of chemical physics 149 (15), 151101, 2018
822018
Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer
I Magoulas, NP Bauman, J Shen, P Piecuch
The Journal of Physical Chemistry A 122 (5), 1350-1368, 2018
372018
An ab initio study of the electronic structure of BF and BF+
I Magoulas, A Kalemos, A Mavridis
The Journal of chemical physics 138 (10), 104312, 2013
222013
Is Externally Corrected Coupled Cluster Always Better Than the Underlying Truncated Configuration Interaction?
I Magoulas, K Gururangan, P Piecuch, JE Deustua, J Shen
Journal of Chemical Theory and Computation 17 (7), 4006-4027, 2021
202021
Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found
SH Yuwono, I Magoulas, P Piecuch
Science Advances 6 (14), eaay4058, 2020
192020
Application of the coupled-cluster CC(P;Q) approaches to the magnesium dimer
SH Yuwono, I Magoulas, J Shen, P Piecuch
Molecular Physics 117 (9-12), 1486-1506, 2019
162019
Proton Abstraction Mediates Interactions between the Super Photobase FR0-SB and Surrounding Alcohol Solvent
J Lahiri, M Moemeni, J Kline, B Borhan, I Magoulas, SH Yuwono, ...
The Journal of Physical Chemistry B 123 (40), 8448-8456, 2019
142019
CNOT-Efficient Circuits for Arbitrary Rank Many-Body Fermionic and Qubit Excitations
I Magoulas, FA Evangelista
Journal of Chemical Theory and Computation 19 (3), 822-836, 2023
122023
Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model
KA O’Hearn, MW Swift, J Liu, I Magoulas, P Piecuch, ACT van Duin, ...
The Journal of Chemical Physics 153 (8), 084107, 2020
122020
An ab initio study of the electronic structure of the boron oxide neutral (BO), cationic (BO+), and anionic (BO) species
I Magoulas, A Kalemos
The Journal of chemical physics 141 (12), 124308, 2014
102014
Controlling quantum interference between virtual and dipole two-photon optical excitation pathways using phase-shaped laser pulses
J Lahiri, SH Yuwono, I Magoulas, M Moemeni, B Borhan, GJ Blanchard, ...
The Journal of Physical Chemistry A 125 (34), 7534-7544, 2021
92021
Steric effects in light-induced solvent proton abstraction
J Lahiri, M Moemeni, I Magoulas, SH Yuwono, J Kline, B Borhan, ...
Physical Chemistry Chemical Physics 22 (35), 19613-19622, 2020
92020
Isoenergetic two-photon excitation enhances solvent-to-solute excited-state proton transfer
J Lahiri, M Moemeni, J Kline, I Magoulas, SH Yuwono, M Laboe, J Shen, ...
The Journal of Chemical Physics 153 (22), 224301, 2020
82020
Femtosecond real-time probing of reactions MMXVII: The predissociation of sodium iodide in the A 0+ state
G Rasskazov, M Nairat, I Magoulas, VV Lozovoy, P Piecuch, M Dantus
Chemical Physics Letters 683, 121-127, 2017
82017
Structural parameters of the ground states of the quasi‐stable diatomic anions CO−, BF−, and BCl− as obtained by conventional Ab Initio methods
I Magoulas, A Papakondylis, A Mavridis
International Journal of Quantum Chemistry 115 (12), 771-778, 2015
82015
Linear-Scaling Quantum Circuits for Computational Chemistry
I Magoulas, FA Evangelista
arXiv preprint arXiv:2304.12870, 2023
62023
Addressing strong correlation by approximate coupled-pair methods with active-space and full treatments of three-body clusters
I Magoulas, J Shen, P Piecuch
Molecular Physics 120 (19-20), e2057365, 2022
62022
An ab initio study of the electronic structure of boron arsenide, BAs
I Magoulas, A Kalemos
The Journal of chemical physics 139 (15), 154309, 2013
62013
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Articles 1–20