| 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 | 364 | 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 | 284 | 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 | 259 | 2007 |
| The role of nitrogen-related defects in high-k dielectric oxides: Density-functional studies JL Gavartin, AL Shluger, AS Foster, GI Bersuker Journal of applied physics 97 (5), 2005 | 199 | 2005 |
| 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 | 175 | 2007 |
| Electronic properties of structural defects at the MgO (001) surface PV Sushko, JL Gavartin, AL Shluger The Journal of Physical Chemistry B 106 (9), 2269-2276, 2002 | 164 | 2002 |
| Structural, electronic and vibrational properties of tetragonal zirconia under pressure: a density functional theory study V Milman, A Perlov, K Refson, SJ Clark, J Gavartin, B Winkler Journal of Physics: Condensed Matter 21 (48), 485404, 2009 | 147 | 2009 |
| Predicting Drug Substances Autoxidation P Lienard, J Gavartin, G Boccardi, M Meunier Pharmaceutical Research 32 (1), 300-310, 2014 | 117 | 2014 |
| How will quantum computers provide an industrially relevant computational advantage in quantum chemistry? VE Elfving, BW Broer, M Webber, J Gavartin, MD Halls, KP Lorton, ... arXiv preprint arXiv:2009.12472, 2020 | 106 | 2020 |
| Oxide muonics: II. Modelling the electrical activity of hydrogen in wide-gap and high-permittivity dielectrics SFJ Cox, JL Gavartin, JS Lord, SP Cottrell, JM Gil, HV Alberto, JP Duarte, ... Journal of Physics: Condensed Matter 18 (3), 1079, 2006 | 102 | 2006 |
| Interfacial oxide growth at silicon∕ high-k oxide interfaces: First principles modeling of the Si–HfO2 interface MH Hakala, AS Foster, JL Gavartin, P Havu, MJ Puska, RM Nieminen Journal of applied physics 100 (4), 2006 | 70 | 2006 |
| Lattice relaxation and charge-transfer optical transitions due to self-trapped holes in nonstoichiometric LaMnO3 crystal NN Kovaleva, JL Gavartin, AL Shluger, AV Boris, AM Stoneham Journal of Experimental and Theoretical Physics 94, 178-190, 2002 | 61 | 2002 |
| Ab initio modeling of structure and defects at the HfO2/Si interface JL Gavartin, L Fonseca, G Bersuker, AL Shluger Microelectronic engineering 80, 412-415, 2005 | 59 | 2005 |
| High-throughput molecular dynamics simulations and validation of thermophysical properties of polymers for various applications MAF Afzal, AR Browning, A Goldberg, MD Halls, JL Gavartin, T Morisato, ... ACS Applied Polymer Materials 3 (2), 620-630, 2020 | 57 | 2020 |
| 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 |
| Calculation of adiabatic barriers for cation diffusion in Li2O and LiCl crystals JL Gavartin, CRA Catlow, AL Shluger, AN Varaksin, YN Kolmogorov Modelling and Simulation in Materials Science and Engineering 1 (1), 29, 1992 | 48 | 1992 |
| Modeling hfo2/sio2/si interface JL Gavartin, AL Shluger Microelectronic engineering 84 (9-10), 2412-2415, 2007 | 34 | 2007 |
| The oxide gate dielectric: do we know all we should? AM Stoneham, JL Gavartin, AL Shluger Journal of Physics: Condensed Matter 17 (21), S2027, 2005 | 34 | 2005 |
| Nano and Giga Challenges in Microelectronics AL Shluger, AS Foster, JL Gavartin, PV Sushko, J Greer, A Korkin, ... Greer, J, 151, 2003 | 30 | 2003 |
| Thermal fluctuations, localization, and self-trapping in a polar crystal: Combined shell-model molecular dynamics and quantum chemical approach JL Gavartin, AL Shluger Physical Review B 64 (24), 245111, 2001 | 25 | 2001 |
