Jacek Jakowski
Jacek Jakowski
Verified email at ornl.gov - Homepage
Title
Cited by
Cited by
Year
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
1922006
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), 1-11, 2014
1192014
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
682003
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
662008
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), 114105, 2005
602005
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
592009
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
522013
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
512012
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
462007
Liouville–von Neumann molecular dynamics
J Jakowski, K Morokuma
The Journal of chemical physics 130 (22), 224106, 2009
442009
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
382019
The divide–expand–consolidate MP2 scheme goes massively parallel
K Kristensen, T Kjærgaard, IM Høyvik, P Ettenhuber, P Jørgensen, ...
Molecular Physics 111 (9-11), 1196-1210, 2013
382013
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
372017
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
372006
Collision-induced fusion of two C 60 fullerenes: quantum chemical molecular dynamics simulations
J Jakowski, S Irle, K Morokuma
Physical Review B 82 (12), 125443, 2010
362010
Ab initio based study of the photoelectron spectra: Selectivity of spin–orbit transitions
AA Buchachenko, J Jakowski, G Chałasiński, MM Szczȩśniak, ...
The Journal of Chemical Physics 112 (13), 5852-5865, 2000
362000
Quantum trajectory-electronic structure approach for exploring nuclear effects in the dynamics of nanomaterials
S Garashchuk, J Jakowski, L Wang, BG Sumpter
Journal of chemical theory and computation 9 (12), 5221-5235, 2013
272013
Detection of hydrogen using graphene
RC Ehemann, PS Krstić, J Dadras, PRC Kent, J Jakowski
Nanoscale research letters 7 (1), 1-14, 2012
272012
Modeling charge transfer in fullerene collisions via real-time electron dynamics
J Jakowski, S Irle, BG Sumpter, K Morokuma
The journal of physical chemistry letters 3 (11), 1536-1542, 2012
192012
13C CP MAS NMR and GIAO-CHF/DFT calculations of flavonoids: Morin, kaempferol, tricin, genistein, formononetin and 3, 7-dihydroxyflavone
A Zielińska, K Paradowska, J Jakowski, I Wawer
Journal of Molecular Structure 873 (1-3), 109-116, 2008
172008
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Articles 1–20