| Negative oxygen vacancies in HfO2 as charge traps in high-k stacks JL Gavartin, D Muñoz Ramo, AL Shluger, G Bersuker, BH Lee Applied Physics Letters 89 (8), 2006 | 394 | 2006 |
| Trapping, self-trapping and the polaron family AM Stoneham, J Gavartin, AL Shluger, AV Kimmel, DM Ramo, ... Journal of Physics: Condensed Matter 19 (25), 255208, 2007 | 313 | 2007 |
| Spectroscopic properties of oxygen vacancies in monoclinic calculated with periodic and embedded cluster density functional theory D Muñoz Ramo, JL Gavartin, AL Shluger, G Bersuker Physical Review B—Condensed Matter and Materials Physics 75 (20), 205336, 2007 | 300 | 2007 |
| Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic D Muñoz Ramo, AL Shluger, JL Gavartin, G Bersuker Physical Review Letters 99 (15), 155504, 2007 | 180 | 2007 |
| Electronic and magnetic structure of LaMnO 3 from hybrid periodic density-functional theory D Munoz, NM Harrison, F Illas Physical Review B 69 (8), 085115, 2004 | 164 | 2004 |
| Accurate Prediction of Large Antiferromagnetic Interactions in High- ( ) Superconductor Parent Compounds D Muñoz, F Illas, I de PR Moreira Physical Review Letters 84 (7), 1579, 2000 | 136 | 2000 |
| First principles selection and design of mid-IR nonlinear optical halide crystals L Kang, DM Ramo, Z Lin, PD Bristowe, J Qin, C Chen Journal of Materials Chemistry C 1 (44), 7363-7370, 2013 | 127 | 2013 |
| Evaluating the noise resilience of variational quantum algorithms E Fontana, N Fitzpatrick, DM Ramo, R Duncan, I Rungger Physical Review A 104 (2), 022403, 2021 | 114 | 2021 |
| Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations D Munoz, I de PR Moreira, F Illas Physical Review B 65 (22), 224521, 2002 | 90 | 2002 |
| B3LYP calculations of cerium oxides J Kullgren, CWM Castleton, C Müller, DM Ramo, K Hermansson The Journal of chemical physics 132 (5), 2010 | 88 | 2010 |
| Dynamical mean field theory algorithm and experiment on quantum computers I Rungger, N Fitzpatrick, H Chen, CH Alderete, H Apel, A Cowtan, ... arXiv preprint arXiv:1910.04735, 2019 | 82 | 2019 |
| Nanoporous Crystal 12CaO·7Al2O3: A Playground for Studies of Ultraviolet Optical Absorption of Negative Ions K Hayashi, PV Sushko, DM Ramo, AL Shluger, S Watauchi, I Tanaka, ... The Journal of Physical Chemistry B 111 (8), 1946-1956, 2007 | 82 | 2007 |
| Quantum computational quantification of protein–ligand interactions JJM Kirsopp, C Di Paola, DZ Manrique, M Krompiec, G Greene‐Diniz, ... International Journal of Quantum Chemistry 122 (22), e26975, 2022 | 74 | 2022 |
| Modelling of electron and hole trapping in oxides AL Shluger, KP Mckenna, PV Sushko, DM Ramo, AV Kimmel Modelling and Simulation in Materials Science and Engineering 17 (8), 084004, 2009 | 71 | 2009 |
| Demonstrating Bayesian quantum phase estimation with quantum error detection K Yamamoto, S Duffield, Y Kikuchi, D Muñoz Ramo Physical Review Research 6 (1), 013221, 2024 | 58 | 2024 |
| Generalized unitary coupled cluster excitations for multireference molecular states optimized by the variational quantum eigensolver G Greene‐Diniz, D Muñoz Ramo International Journal of Quantum Chemistry 121 (4), e26352, 2021 | 53 | 2021 |
| Putting error bars on the ab initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study D Muñoz, C De Graaf, F Illas Journal of computational chemistry 25 (10), 1234-1241, 2004 | 49 | 2004 |
| Oxygen vacancies in cubic nanocrystals studied by an ab initio embedded cluster method D Muñoz Ramo, PV Sushko, JL Gavartin, AL Shluger Physical Review B—Condensed Matter and Materials Physics 78 (23), 235432, 2008 | 48 | 2008 |
| Modelling carbon capture on metal-organic frameworks with quantum computing G Greene-Diniz, DZ Manrique, W Sennane, Y Magnin, E Shishenina, ... EPJ Quantum Technology 9 (1), 37, 2022 | 37 | 2022 |
| Spin crossover in Fe2SiO4 liquid at high pressure DM Ramo, L Stixrude Geophysical Research Letters 41 (13), 4512-4518, 2014 | 37 | 2014 |
