| DFTB+, a software package for efficient approximate density functional theory based atomistic simulations B Hourahine, B Aradi, V Blum, F Bonafe, A Buccheri, C Camacho, ... The Journal of chemical physics 152 (12), 2020 | 964 | 2020 |
| Catalytic hydrodeoxygenation of methyl-substituted phenols: Correlations of kinetic parameters with molecular properties FE Massoth, P Politzer, MC Concha, JS Murray, J Jakowski, J Simons The Journal of Physical Chemistry B 110 (29), 14283-14291, 2006 | 263 | 2006 |
| Quantum chemistry as a benchmark for near-term quantum computers AJ McCaskey, ZP Parks, J Jakowski, SV Moore, TD Morris, TS Humble, ... npj Quantum Information 5 (1), 99, 2019 | 213 | 2019 |
| Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope JA Hachtel, J Huang, I Popovs, S Jansone-Popova, JK Keum, J Jakowski, ... Science 363 (6426), 525-528, 2019 | 189 | 2019 |
| The isotopic effects of deuteration on optoelectronic properties of conducting polymers M Shao, J Keum, J Chen, Y He, W Chen, JF Browning, J Jakowski, ... Nature communications 5 (1), 3180, 2014 | 154 | 2014 |
| Enhancing ion migration in grain boundaries of hybrid organic–inorganic perovskites by chlorine B Yang, CC Brown, J Huang, L Collins, X Sang, RR Unocic, S Jesse, ... Advanced Functional Materials 27 (26), 1700749, 2017 | 91 | 2017 |
| Hydrogen tunneling in an enzyme active site: A quantum wavepacket dynamical perspective SS Iyengar, I Sumner, J Jakowski The Journal of Physical Chemistry B 112 (25), 7601-7613, 2008 | 89 | 2008 |
| MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme K Kristensen, IM Høyvik, B Jansik, P Jørgensen, T Kjærgaard, S Reine, ... Physical Chemistry Chemical Physics 14 (45), 15706-15714, 2012 | 76 | 2012 |
| Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE)22- J Jakowski, J Simons Journal of the American Chemical Society 125 (51), 16089-16096, 2003 | 76 | 2003 |
| Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems SS Iyengar, J Jakowski The Journal of chemical physics 122 (11), 2005 | 75 | 2005 |
| Implementation and benchmark tests of the DFTB method and its application in the ONIOM method G Zheng, M Lundberg, J Jakowski, T Vreven, MJ Frisch, K Morokuma International Journal of Quantum Chemistry 109 (9), 1841-1854, 2009 | 71 | 2009 |
| Deuterium uptake in magnetic-fusion devices with lithium-conditioned carbon walls PS Krstic, JP Allain, CN Taylor, J Dadras, S Maeda, K Morokuma, ... Physical review letters 110 (10), 105001, 2013 | 65 | 2013 |
| Deuteration and polymers: rich history with great potential L Li, J Jakowski, C Do, K Hong Macromolecules 54 (8), 3555-3584, 2021 | 61 | 2021 |
| Liouville–von Neumann molecular dynamics J Jakowski, K Morokuma The Journal of chemical physics 130 (22), 2009 | 58 | 2009 |
| Non-Transition-Metal Catalytic System for N2 Reduction to NH3: A Density Functional Theory Study of Al-Doped Graphene YH Tian, S Hu, X Sheng, Y Duan, J Jakowski, BG Sumpter, J Huang The Journal of Physical Chemistry Letters 9 (3), 570-576, 2018 | 56 | 2018 |
| The divide–expand–consolidate MP2 scheme goes massively parallel K Kristensen, T Kjaergaard, IM Høyvik, P Ettenhuber, P Jørgensen, ... Molecular Physics 111 (9-11), 1196-1210, 2013 | 52 | 2013 |
| Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation P Skurski, M Sobczyk, J Jakowski, J Simons International Journal of Mass Spectrometry 265 (2-3), 197-212, 2007 | 49 | 2007 |
| Computational improvements to quantum wave packet ab initio molecular dynamics using a potential-adapted, time-dependent deterministic sampling technique J Jakowski, I Sumner, SS Iyengar Journal of chemical theory and computation 2 (5), 1203-1219, 2006 | 47 | 2006 |
| Benchmarking quantum chemistry computations with variational, imaginary time evolution, and Krylov space solver algorithms K Yeter‐Aydeniz, BT Gard, J Jakowski, S Majumder, GS Barron, G Siopsis, ... Advanced Quantum Technologies 4 (7), 2100012, 2021 | 43 | 2021 |
| Collision-induced fusion of two fullerenes: Quantum chemical molecular dynamics simulations J Jakowski, S Irle, K Morokuma Physical Review B—Condensed Matter and Materials Physics 82 (12), 125443, 2010 | 41 | 2010 |
Bobby G. SumpterOak Ridge National LaboratoryVerified email at ornl.gov