Jacek Jakowski
Cited by
Cited by
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
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
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
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
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
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
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
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
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
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
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
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
Liouville–von Neumann molecular dynamics
J Jakowski, K Morokuma
The Journal of chemical physics 130 (22), 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
Deuteration and polymers: rich history with great potential
L Li, J Jakowski, C Do, K Hong
Macromolecules 54 (8), 3555-3584, 2021
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
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
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
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
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
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