دنبال کردن
Jacek Jakowski
عنوان
نقل شده توسط
نقل شده توسط
سال
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
9662020
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
2632006
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
2142019
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
1892019
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
1542014
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
912017
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
892008
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
762012
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
762003
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
752005
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
712009
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
652013
Deuteration and polymers: rich history with great potential‏
L Li, J Jakowski, C Do, K Hong‏
Macromolecules 54 (8), 3555-3584, 2021‏
612021
Liouville–von Neumann molecular dynamics‏
J Jakowski, K Morokuma‏
The Journal of chemical physics 130 (22), 2009‏
582009
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
562018
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
522013
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
492007
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
472006
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
432021
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
412010
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مقاله‌ها 1–20