Jacek Jakowski : rechercher sur Z-Library

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1

Quantum chemistry as a benchmark for near-term quantum computers

McCaskey, Alexander J., Parks, Zachary P., Jakowski, Jacek, Moore, Shirley V., Morris, Titus D., Humble, Travis S., Pooser, Raphael C.

Journal:

npj Quantum Information

Année:

2019

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2019

2

The isotopic effects of deuteration on optoelectronic properties of conducting polymers

Shao, Ming, Keum, Jong, Chen, Jihua, He, Youjun, Chen, Wei, Browning, James F., Jakowski, Jacek, Sumpter, Bobby G., Ivanov, Ilia N., Ma, Ying-Zhong, Rouleau, Christopher M., Smith, Sean C., Geohegan,

Journal:

Nature Communications

Année:

2014

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2014

3

Computational Improvements to Quantum Wave Packet ab Initio Molecular Dynamics Using a Potential-Adapted, Time-Dependent Deterministic Sampling Technique

Jakowski, Jacek, Sumner, Isaiah, Iyengar, Srinivasan S.

Journal:

Journal of Chemical Theory and Computation

Année:

2006

Langue:

english

Fichier:

PDF, 281 KB

english, 2006

4

The divide–expand–consolidate MP2 scheme goes massively parallel

Kristensen, Kasper, Kjærgaard, Thomas, Høyvik, Ida-Marie, Ettenhuber, Patrick, Jørgensen, Poul, Jansik, Branislav, Reine, Simen, Jakowski, Jacek

Journal:

Molecular Physics

Année:

2013

Langue:

english

Fichier:

PDF, 511 KB

english, 2013

5

Multi-Purposed Ar Gas Cluster Ion Beam Processing For Graphene Engineering

Kim, Songkil, Ievlev, Anton V., Jakowski, Jacek, Vlassiouk, Ivan V., Sang, Xiahan, Brown, Chance, Dyck, Ondrej, Unocic, Raymond R., Kalinin, Sergei V., Belianinov, Alex, Sumpter, Bobby G., Jesse, Step

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 6.11 MB

english, 2018

6

Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope

Hachtel, Jordan A., Huang, Jingsong, Popovs, Ilja, Jansone-Popova, Santa, Keum, Jong K., Jakowski, Jacek, Lovejoy, Tracy C., Dellby, Niklas, Krivanek, Ondrej L., Idrobo, Juan Carlos

Journal:

Année:

2019

Langue:

english

Fichier:

PDF, 899 KB

english, 2019

7

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

Lingerfelt, David B., Yu, Tao, Yoshimura, Anthony, Ganesh, Panchapakesan, Jakowski, Jacek, Sumpter, Bobby G.

Journal:

Année:

2021

Fichier:

PDF, 1.69 MB

2021

8

Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation

Piotr Skurski, Monika Sobczyk, Jacek Jakowski, Jack Simons

Journal:

International Journal of Mass Spectrometry

Année:

2007

Langue:

english

Fichier:

PDF, 1.48 MB

english, 2007

9

13C CP MAS NMR and GIAO-CHF/DFT calculations of flavonoids: Morin, kaempferol, tricin, genistein, formononetin and 3,7-dihydroxyflavone

Agnieszka Zielińska, Katarzyna Paradowska, Jacek Jakowski, Iwona Wawer

Journal:

Journal of Molecular Structure

Année:

2008

Langue:

english

Fichier:

PDF, 292 KB

english, 2008

10

Conformational analysis of N-benzyl-N-o-tolyl-p-methylbenzene-sulfonamides from dynamic 1H NMR experiments and theoretical calculations

Dorota Maciejewska, Jacek Jakowski, Jerzy Kleps, Grzegorz Chałasiński

Journal:

Journal of Molecular Structure: THEOCHEM

Année:

2004

Langue:

english

Fichier:

PDF, 202 KB

english, 2004

11

Many-body exchange effects in clusters of rare gases with a chromophore: He2CO2

Jacek Jakowski, Grzegorz Chałasiński, M.M. Szczȩśniak, Sławomir M. Cybulski

Journal:

Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 513 KB

english, 1998

12

Implementation and benchmark tests of the DFTB method and its application in the ONIOM method

Guishan Zheng, Marcus Lundberg, Jacek Jakowski, Thom Vreven, Michael J. Frisch, Keiji Morokuma

Journal:

International Journal of Quantum Chemistry

Année:

2009

Langue:

english

Fichier:

PDF, 310 KB

english, 2009

13

Time-dependent quantum dynamical simulations of C2 condensation under extreme conditions

Jakowski, Jacek, Irle, Stephan, Morokuma, Keiji

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.60 MB

english, 2012

14

Description of proton transfer in soybean lipoxygenase-1 employing approximate quantum trajectory dynamics

James Mazzuca, Sophya Garashchuk, Jacek Jakowski

Journal:

Chemical Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 594 KB

english, 2012

15

Dynamics of deuterium retention and sputtering of Li–C–O surfaces

Predrag S. Krstic, Jean Paul Allain, Alain Allouche, Jacek Jakowski, Jonny Dadras, Chase N. Taylor, Zhangcan Yang, Keiji Morokuma, Satoshi Maeda

Journal:

Fusion Engineering and Design

Année:

2012

Langue:

english

Fichier:

PDF, 872 KB

english, 2012

16

Liouville–von Neumann molecular dynamics

Jakowski, Jacek, Morokuma, Keiji

Journal:

The Journal of Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 985 KB

english, 2009

17

Detection of hydrogen using graphene

Robert C Ehemann, Predrag S Krstić, Jonny Dadras, Paul RC Kent, Jacek Jakowski

Journal:

Nanoscale Research Letters

Année:

2012

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2012

18

Theoretical Analysis of the Electronic Structure and Bonding Stability of the TCNE Dimer Dianion (TCNE) 22-

Jakowski, Jacek, Simons, Jack

Journal:

Journal of the American Chemical Society

Année:

2003

Langue:

english

Fichier:

PDF, 129 KB

english, 2003

19

Ab initio based study of the ArO[sup −] photoelectron spectra: Selectivity of spin–orbit transitions

Buchachenko, A. A., Jakowski, Jacek, Chałasiński, Grzegorz, Szczȩśniak, M. M., Cybulski, S. M.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 439 KB

english, 2000

20

Hydrogen Tunneling in an Enzyme Active Site: A Quantum Wavepacket Dynamical Perspective

Iyengar, Srinivasan S., Sumner, Isaiah, Jakowski, Jacek

Journal:

Journal of Physical Chemistry B

Année:

2008

Langue:

english

Fichier:

PDF, 1.85 MB

english, 2008

21

Modeling Charge Transfer in Fullerene Collisions via Real-Time Electron Dynamics

Jakowski, Jacek, Irle, Stephan, Sumpter, Bobby G., Morokuma, Keiji

Journal:

The Journal of Physical Chemistry Letters

Année:

2012

Langue:

english

Fichier:

PDF, 1.11 MB

english, 2012

22

Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials

Garashchuk, Sophya, Jakowski, Jacek, Wang, Lei, Sumpter, Bobby G.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.68 MB

english, 2013

23

Adsorption of a Hydrogen Atom on a Graphene Flake Examined with Quantum Trajectory/Electronic Structure Dynamics

Wang, Lei, Jakowski, Jacek, Garashchuk, Sophya

Journal:

The Journal of Physical Chemistry C

Année:

2014

Langue:

english

Fichier:

PDF, 2.28 MB

english, 2014

24

The effect of local substrate motion on quantum hydrogen transfer in soybean lipoxygenase-1 modeled with QTES-DFTB dynamics

Mazzuca, James W., Garashchuk, Sophya, Jakowski, Jacek

Journal:

Chemical Physics Letters

Année:

2014

Langue:

english

Fichier:

PDF, 628 KB

english, 2014

25

[ACM Press the 2014 Annual Conference - Atlanta, GA, USA (2014.07.13-2014.07.18)] Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment - XSEDE '14 - The hybrid Quantum Trajectory/Electronic Structure DFTB-based approach to Molecular Dynamics

Wang, Lei, Mazzuca, James W., Garashchuk, Sophya, Jakowski, Jacek

Année:

2014

Langue:

english

Fichier:

PDF, 939 KB

english, 2014

26

MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme

Kristensen, Kasper, Høyvik, Ida-Marie, Jansik, Branislav, Jørgensen, Poul, Kjærgaard, Thomas, Reine, Simen, Jakowski, Jacek

Journal:

Physical Chemistry Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.82 MB

english, 2012

27

Structure and energetics of Ar[sub n]NO[sup −] clusters from ab initio calculations

Jakowski, Jacek, Kłos, Jacek, Chałasiński, Grzegorz, Severson, Mark W., Szczȩśniak, M. M., Cybulski, Sławomir M.

Journal:

The Journal of Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 861 KB

english, 2000

28

fullerenes: Quantum chemical molecular dynamics simulations

Jakowski, Jacek, Irle, Stephan, Morokuma, Keiji

Journal:

Physical Review B

Année:

2010

Langue:

english

Fichier:

PDF, 1.02 MB

english, 2010

29

Quantum wave packet ab initio molecular dynamics: An approach to study quantum dynamics in large systems

Iyengar, Srinivasan S., Jakowski, Jacek

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 505 KB

english, 2005

30

Approximate quantum trajectory dynamics for reactive processes in condensed phase

Garashchuk, Sophya, Jakowski, Jacek, Rassolov, Vitaly A.

Journal:

Molecular Simulation

Année:

2015

Langue:

english

Fichier:

PDF, 784 KB

english, 2015

31

Characterization of Ar[sub n]O[sup −] clusters from ab initio and diffusion Monte Carlo calculations

Jakowski, Jacek, Chałasiński, Grzegorz, Gallegos, Joseph, Severson, Mark W., Szczȩśniak, M. M.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 557 KB

english, 2003

32

Modeling of the three-body effects in the Ar[sub 2]O[sup −] trimer from ab initio calculations

Jakowski, Jacek, Chałasiński, Grzegorz, Cybulski, S. M., Szczȩśniak, M. M.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 584 KB

english, 2003

33

[ACM Press the 2014 Annual Conference - Atlanta, GA, USA (2014.07.13-2014.07.18)] Proceedings of the 2014 Annual Conference on Extreme Science and Engineering Discovery Environment - XSEDE '14 - Highly Energetic Collisions of Xe with Fullerene Clusters

Nugawela, Dulma, Stuart, Steven J., Jakowski, Jacek

Année:

2014

Langue:

english

Fichier:

PDF, 10.25 MB

english, 2014

34

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

Wang, Lei, Jakowski, Jacek, Garashchuk, Sophya, Sumpter, Bobby G.

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2016

35

Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions

Savchenko, Ievgeniia, Gu, Bing, Heine, Thomas, Jakowski, Jacek, Garashchuk, Sophya

Journal:

Chemical Physics Letters

Année:

2017

Langue:

english

Fichier:

PDF, 782 KB

english, 2017

36

[ACM Press the 1st Conference of the Extreme Science and Engineering Discovery Environment - Chicago, Illinois (2012.07.16-2012.07.20)] Proceedings of the 1st Conference of the Extreme Science and Engineering Discovery Environment on Bridging from the eXtreme to the campus and beyond - XSEDE '12 - Optimization of density functional tight-binding and classical reactive molecular dynamics for high-throughput simulations of carbon materials

Jakowski, Jacek, Hadri, Bilel, Stuart, Steven J., Krstic, Predrag, Irle, Stephan, Nugawela, Dulma, Garashchuk, Sophya

Année:

2012

Langue:

english

Fichier:

PDF, 280 KB

english, 2012

37

Enhancing Ion Migration in Grain Boundaries of Hybrid Organic-Inorganic Perovskites by Chlorine

Yang, Bin, Brown, Chance C., Huang, Jingsong, Collins, Liam, Sang, Xiahan, Unocic, Raymond R., Jesse, Stephen, Kalinin, Sergei V., Belianinov, Alex, Jakowski, Jacek, Geohegan, David B., Sumpter, Bobby

Journal:

Advanced Functional Materials

Année:

2017

Langue:

english

Fichier:

PDF, 1.97 MB

english, 2017

38

skutterudites

Hu, Chongze, Zeng, Xiaoyu, Liu, Yufei, Zhou, Menghan, Zhao, Huijuan, Tritt, Terry M., He, Jian, Jakowski, Jacek, Kent, Paul R. C., Huang, Jingsong, Sumpter, Bobby G.

Journal:

Physical Review B

Année:

2017

Langue:

english

Fichier:

PDF, 3.54 MB

english, 2017

39

Perovskites: Enhancing Ion Migration in Grain Boundaries of Hybrid Organic-Inorganic Perovskites by Chlorine (Adv. Funct. Mater. 26/2017)

Yang, Bin, Brown, Chance C., Huang, Jingsong, Collins, Liam, Sang, Xiahan, Unocic, Raymond R., Jesse, Stephen, Kalinin, Sergei V., Belianinov, Alex, Jakowski, Jacek, Geohegan, David B., Sumpter, Bobby

Journal:

Advanced Functional Materials

Année:

2017

Fichier:

PDF, 1.61 MB

2017

40

Deuteration as a Means to Tune Crystallinity of Conducting Polymers

Jakowski, Jacek, Huang, Jingsong, Garashchuk, Sophya, Luo, Yingdong, Hong, Kunlun, Keum, Jong, Sumpter, Bobby G.

Journal:

The Journal of Physical Chemistry Letters

Année:

2017

Langue:

english

Fichier:

PDF, 6.05 MB

english, 2017

41

A computational workflow for designing silicon donor qubits

Humble, Travis S, Ericson, M Nance, Jakowski, Jacek, Huang, Jingsong, Britton, Charles, Curtis, Franklin G, Dumitrescu, Eugene F, Mohiyaddin, Fahd A, Sumpter, Bobby G

Journal:

Année:

2016

Langue:

english

Fichier:

PDF, 1.95 MB

english, 2016

42

Relevance of the Nuclear Quantum Effects on the Proton/Deuteron Transmission through Hexagonal Boron Nitride and Graphene Monolayers

Ekanayake, Niranji Thilini, Huang, Jingsong, Jakowski, Jacek, Sumpter, Bobby G., Garashchuk, Sophya

Journal:

The Journal of Physical Chemistry C

Année:

2017

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2017

43

Non-Transition Metal Catalytic System for N 2 Reduction to NH 3 : A DFT Study of Al-Doped Graphene

Tian, Yonghui, Hu, Shuangli, Sheng, Xiao-Lan, Duan, Yixiang, Jakowski, Jacek, Sumpter, Bobby G., Huang, Jingsong

Journal:

The Journal of Physical Chemistry Letters

Année:

2018

Langue:

english

Fichier:

PDF, 734 KB

english, 2018

44

An experimental and computational study of donor-linker-acceptor block copolymers for organic photovoltaics

Hu, Zhiqi, Jakowski, Jacek, Zheng, Chenyu, Collison, Christopher J., Strzalka, Joseph, Sumpter, Bobby G., Verduzco, Rafael

Journal:

Journal of Polymer Science Part B: Polymer Physics

Année:

2018

Langue:

english

Fichier:

PDF, 546 KB

english, 2018

45

Theoretical assessment of the nuclear quantum effects on polymer crystallinity via perturbation theory and dynamics

Jakowski, Jacek, Huang, Jingsong, Sumpter, Bobby G., Garashchuk, Sophya

Journal:

International Journal of Quantum Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 2.55 MB

english, 2018

46

Assessing the Predictive Power of Density Functional Theory in Finite-Temperature Hydrogen Adsorption/Desorption Thermodynamics

Ihm, Yungok, Park, Changwon, Jakowski, Jacek, Lee, Eui-Sup, Morris, James R, Shim, Ji-Hoon, Kim, Yong-Hyun, Sumpter, Bobby G., Yoon, Mina

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 498 KB

english, 2018

47

Selectively Deuterated Poly(ε-caprolactone)s: Synthesis and Isotope Effects on the Crystal Structures and Properties

Chang, Dongsook, Li, Tianyu, Li, Lengwan, Jakowski, Jacek, Huang, Jingsong, Keum, Jong Kahk, Lee, Byeongdu, Bonnesen, Peter V., Zhou, Mi, Garashchuk, Sophya, Sumpter, Bobby G., Hong, Kunlun

Journal:

Année:

2018

Langue:

english

Fichier:

PDF, 2.41 MB

english, 2018

48

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

Yu, Tao, Fabunmi, Florence, Huang, Jingsong, Sumpter, Bobby G., Jakowski, Jacek

Journal:

Journal of Computational Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2019

49

Identification of site-specific isotopic labels by vibrational spectroscopy in the electron microscope

Hachtel, Jordan A., Huang, Jingsong, Popovs, Ilja, Jansone-Popova, Santa, Keum, Jong K., Jakowski, Jacek, Lovejoy, Tracy C., Dellby, Niklas, Krivanek, Ondrej L., Idrobo, Juan Carlos

Journal:

Année:

2019

Fichier:

PDF, 899 KB

2019

50

GPU Computing Gems Emerald Edition || Quantum Chemistry

Jakowski, Jacek

Année:

2011

Fichier:

PDF, 2.44 MB

2011