| High-resolution photoelectron spectroscopy of TiO3H2−: Probing the TiO2−+ H2O dissociative adduct JA DeVine, A Abou Taka, MC Babin, ML Weichman, HP Hratchian, ... The Journal of chemical physics 148 (22), 2018 | 27 | 2018 |
| Using projection operators with maximum overlap methods to simplify challenging self‐consistent field optimization HH Corzo, A Abou Taka, A Pribram‐Jones, HP Hratchian Journal of Computational Chemistry 43 (6), 382-390, 2021 | 24 | 2021 |
| Photoelectron Spectra of Gd2O2– and Nonmonotonic Photon-Energy-Dependent Variations in Populations of Close-Lying Neutral States JL Mason, H Harb, AA Taka, AJ McMahon, CD Huizenga, H Corzo, ... The Journal of Physical Chemistry A 125 (3), 857-866, 2021 | 16 | 2021 |
| New Photoelectron–Valence Electron Interactions Evident in the Photoelectron Spectrum of Gd2O– JL Mason, H Harb, A Abou Taka, CD Huizenga, HH Corzo, HP Hratchian, ... The Journal of Physical Chemistry A 125 (45), 9892-9903, 2021 | 11 | 2021 |
| Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models AA Taka, HH Corzo, HP Hratchian Journal of Chemical Theory and Computation 18 (12), 7286-7297, 2022 | 10 | 2022 |
| Ground-State Orbital Analysis Predicts S1 Charge Transfer in Donor–Acceptor Materials A Abou Taka, JM Herbert, LM McCaslin The Journal of Physical Chemistry Letters 14 (49), 11063-11068, 2023 | 9 | 2023 |
| Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics-Based Vibronic Spectra: The Case of Methylene Blue A Abou Taka, SY Lu, D Gowland, TJ Zuehlsdorff, HH Corzo, ... Journal of Chemical Theory and Computation 18 (5), 3039-3051, 2022 | 7 | 2022 |
| Quantifying Design Principles for Light-Emitting Materials with Inverted Singlet–Triplet Energy Gaps V Rishi, A Abou Taka, HP Hratchian, LM McCaslin The Journal of Physical Chemistry Letters 16 (21), 5213-5220, 2025 | 5 | 2025 |
| Comparing the structures and photophysical properties of two charge transfer co-crystals A Abou Taka, JE Reynolds, NC Cole-Filipiak, M Shivanna, CJ Yu, P Feng, ... Physical Chemistry Chemical Physics 25 (40), 27065-27074, 2023 | 5 | 2023 |
| Unveiling the coexistence of structural isomers in the hydrolysis of ZrO2: A combined computational and photoelectron spectroscopy study A Abou Taka, M Babin, X Sheng, J DeVine, D Neumark, H Hratchian Journal of Chemical Physics 153 (244308), 2020 | 5* | 2020 |
| Site-Specific Photochemistry along a Protonated Peptide Scaffold CD Foley, C Lee, A Abou Taka, K Au, E Chollet, MA Kubasik, ... Journal of the American Chemical Society 146 (19), 13282-13295, 2024 | 2 | 2024 |
| Computational Studies of Metal Oxide Hydrolysis and Improved Maximum Overlap Methods A Abou Taka University of California, Merced, 2021 | 2 | 2021 |
| Exploring Anomalous Photoelectron Angular Distributions in the Photoelectron Spectra of Gd3O3–: Study of Gd3O2– and Gd3O3– Using Photoelectron … CD Huizenga, S Vaish, C Dwyer, A Abou Taka, AJ Bovill, LM Thompson, ... The Journal of Physical Chemistry A 129 (50), 11607-11623, 2025 | | 2025 |
| Excitation/Relaxation Analysis of Electronic Transitions Using Difference Density Natural Orbitals AJ Bovill, A Abou Taka, H Harb, HP Hratchian Journal of Chemical Theory and Computation, 2025 | | 2025 |
| Charge Transfer Donor-Acceptor Guests Confined within Metal-Organic Framework Crystals M Shivanna, MD Allendorf, A Abou Taka, PE Schrader, K Ramasesha, ... Electrochemical Society Meeting Abstracts prime2024, 2552-2552, 2024 | | 2024 |
| A Bottom-Up Approach to Rational Design of Crystalline Materials: Investigation of Vibronic Coherences Underlying Exciton Dynamics in Semiconductors LM McCaslin, K Ramasesha, V Stavila, MD Allendorf, A Abou Taka, ... Sandia National Lab.(SNL-CA), Livermore, CA (United States), 2024 | | 2024 |
| Design of Charge Transfer Donor-Acceptor Co-Crystals with Long Lived Charge Carriers M Shivanna, A Abou Taka, PE Schrader, K Ramasesha, M Allendorf, ... Electrochemical Society Meeting Abstracts 245, 1519-1519, 2024 | | 2024 |
| Investigating the Electronic Structure and Photophysical Properties of a Novel Donor-Acceptor Cocrystal. L McCaslin, A Abou Taka, J Reynolds, N Cole-Filipiak, P Feng, ... Sandia National Lab.(SNL-NM), Albuquerque, NM (United States); Sandia …, 2022 | | 2022 |
| Examination of factors affecting the accuracy of quantum chemical frequency calculations for first-row transition metal compounds A Abou Taka, L Thompson, H Hratchian ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019 | | 2019 |
Laura McCaslinSandia National LabsVerified email at sandia.gov
