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1

Multithreaded parallelization of the energy and analytic gradient in the fragment molecular orbital method

Mironov, Vladimir, Alexeev, Yuri, Fedorov, Dmitri G.

Journal:

International Journal of Quantum Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 1.92 MB

english, 2019

2

Learning to Optimize Variational Quantum Circuits to Solve Combinatorial Problems

Khairy, Sami, Shaydulin, Ruslan, Cincio, Lukasz, Alexeev, Yuri, Balaprakash, Prasanna

Journal:

Proceedings of the AAAI Conference on Artificial Intelligence

Année:

2020

Fichier:

PDF, 2.23 MB

2020

3

An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture

Mironov, Vladimir, Moskovsky, Alexander, D’Mello, Michael, Alexeev, Yuri

Journal:

International Journal of High Performance Computing Applications

Année:

2017

Langue:

english

Fichier:

PDF, 565 KB

english, 2017

4

Bicyclic bridged isothioureas: synthesis and evaluation of activity in a model of lipopolysaccharide-induced septic shock

Alexeev, Alexander A., Nurieva, Evgeniya V., Trofimova, Tatyana P., Chesnakova, Ekaterina A., Grishin, Yuri K., Lyssenko, Konstantin A., Filimonova, Marina V., Zefirova, Olga N.

Journal:

Mendeleev Communications

Année:

2019

Langue:

english

Fichier:

PDF, 369 KB

english, 2019

5

[IEEE 2019 Tenth International Green and Sustainable Computing Conference (IGSC) - Alexandria, VA, USA (2019.10.21-2019.10.24)] 2019 Tenth International Green and Sustainable Computing Conference (IGSC) - Evaluating Quantum Approximate Optimization Algorithm: A Case Study

Shaydulin, Ruslan, Alexeev, Yuri

Année:

2019

Fichier:

PDF, 713 KB

2019

6

Component-Based Integration of Chemistry and Optimization Software

Joseph P. Kenny, Steven J. Benson, Yuri Alexeev, Jason Sarich, Curtis L. Janssen, Lois Curfman McInnes, Manojkumar Krishnan, Jarek Nieplocha, Elizabeth Jurrus, Carl Fahlstrom

Journal:

Année:

2005

Fichier:

PDF, 56 KB

2005

7

Component-based integration of chemistry and optimization software

Joseph P. Kenny, Steven J. Benson, Yuri Alexeev, Jason Sarich, Curtis L. Janssen, Lois Curfman Mcinnes, Manojkumar Krishnan, Jarek Nieplocha, Elizabeth Jurrus, Carl Fahlstrom, Theresa L. Windus

Journal:

Journal of Computational Chemistry

Année:

2004

Langue:

english

Fichier:

PDF, 149 KB

english, 2004

8

A parallel distributed data CPHF algorithm for analytic Hessians

Yuri Alexeev, Michael W. Schmidt, Theresa L. Windus, Mark S. Gordon

Journal:

Journal of Computational Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 185 KB

english, 2007

9

Responsiveness of the major birch allergen Bet v 1 scaffold to the gastric environment: Impact on structure and allergenic activity

Ana I. Sancho, Andrea Wangorsch, Bettina M. Jensen, Andrew Watson, Yuri Alexeev, Phil E. Johnson, Alan R. Mackie, Angela Neubauer, Gerald Reese, Barbara Ballmer-Weber, Karin Hoffmann-Sommergruber, Per

Journal:

Molecular Nutrition & Food Research

Année:

2011

Langue:

english

Fichier:

PDF, 560 KB

english, 2011

10

The twisted-intramolecular-charge-transfer-state-forming compound as a guest for cyclodextrins

Svetlana A. Lyapustina, Anatoly V. Metelitsa, Dmitry S. Bulgarevich, Yury E. Alexeev, Michael I. Knyazhansky

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Année:

1993

Langue:

english

Fichier:

PDF, 369 KB

english, 1993

11

The distributed data SCF

Yuri Alexeev, Ricky A. Kendall, Mark S. Gordon

Journal:

Computer Physics Communications

Année:

2002

Langue:

english

Fichier:

PDF, 333 KB

english, 2002

12

AlN/AlGaN/GaN/AlGaN multilayer heterostructures with quantum well channel on heat conducting substrates for power microwave transistors

Dmitry Krasovitskiy, Alexey Alexeev, Anton Byrnaz, Sergey Kokin, Maxim Pavlenko, Stanislav Petrov, Michael Pogorelsky, Yury Pogorelsky, Igor Sokolov, Michael Sokolov, Alexey Shkurko, Victor Chaly

Journal:

physica status solidi (c)

Année:

2009

Langue:

english

Fichier:

PDF, 170 KB

english, 2009

13

Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations

Yuri Alexeev, Theresa L. Windus, Chang-Guo Zhan, David A. Dixon

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 117 KB

english, 2005

14

Yuri Alexeev, Theresa L. Windus, Chang-Guo Zhan, David A. Dixon, Erratum to “Accurate heats of formation and acidities for H3PO4, H2SO4, and H2CO3 from ab initio electronic structure calculations,” International Journal of Quantum Chemistry (2005) 102(5) 775–784

Yuri Alexeev, Theresa L. Windus, Chang-Guo Zhan, David A. Dixon

Journal:

International Journal of Quantum Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 58 KB

english, 2005

15

Pi Release from Myosin: A Simulation Analysis of Possible Pathways

Marco Cecchini, Yuri Alexeev, Martin Karplus

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2010

16

Physicochemical and immunological studies of the N-terminal domain of the Torpedo acetylcholine receptor α-subunit expressed in Escherichia coli

Timophey Alexeev, Arcadius Krivoshein, Alexander Shevalier, Irina Kudelina, Olga Telyakova, Angela Vincent, Yuri Utkin, Ferdinand Hucho, Victor Tsetlin

Journal:

Année:

1999

Langue:

english

Fichier:

PDF, 597 KB

english, 1999

17

Intracellular domains of the δ-subunits of Torpedo and rat acetylcholine receptors—expression, purification, and characterization

Denise Kottwitz, Viktoria Kukhtina, Natalia Dergousova, Timophey Alexeev, Yuri Utkin, Victor Tsetlin, Ferdinand Hucho

Journal:

Protein Expression and Purification

Année:

2004

Langue:

english

Fichier:

PDF, 484 KB

english, 2004

18

The Structural Characteristics of Nonspecific Lipid Transfer Proteins Explain Their Resistance to Gastroduodenal Proteolysis

Wijesinha-Bettoni, Ramani, Alexeev, Yuri, Johnson, Phil, Marsh, Justin, Sancho, Ana I., U. Abdullah, Syed, Mackie, Alan R., Shewry, Peter R., Smith, Lorna J., Mills, E. N. Clare

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 1.95 MB

english, 2010

19

Ab Initio and Analytic Intermolecular Potentials for Ar−CF 4†

Vayner, Grigoriy, Alexeev, Yuri, Wang, Jiangping, Windus, Theresa L., Hase, William L.

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 137 KB

english, 2006

20

Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method

Fedorov, Dmitri G., Alexeev, Yuri, Kitaura, Kazuo

Journal:

The Journal of Physical Chemistry Letters

Année:

2011

Langue:

english

Fichier:

PDF, 3.53 MB

english, 2011

21

[IEEE 2012 SC - International Conference for High Performance Computing, Networking, Storage and Analysis - Salt Lake City, UT, USA (2012.11.10-2012.11.16)] 2012 International Conference for High Performance Computing, Networking, Storage and Analysis - Heuristic static load-balancing algorithm applied to the fragment molecular orbital method

Alexeev, Yuri, Mahajan, Ashutosh, Leyffer, Sven, Fletcher, Graham, Fedorov, Dmitri G.

Année:

2012

Langue:

english

Fichier:

PDF, 504 KB

english, 2012

22

SPIE Proceedings [SPIE XIX International Symposium on High-Power Laser Systems and Applications - Istanbul, Turkey (Monday 10 September 2012)] XIX International Symposium on High-Power Laser Systems and Applications 2012 - GaSe damage threshold under IR pulse pumping

Guo, Jin, Xie, Ji-Jiang, Zhang, Laiming, Chen, Fei, Jiang, Ke, Alexeev, Sergei V., Andreev, Yury M., Kokh, Konstantin A., Lanskii, Gregory V., Losev, Valery F., Lubenko, Dmitry M., Shaiduko, Anna V.,

Année:

2013

Langue:

english

Fichier:

PDF, 2.24 MB

english, 2013

23

Thermochemical Properties of H x NO Molecules and Ions from ab Initio Electronic Structure Theory

Dixon, David A., Francisco, Joseph S., Alexeev, Yuri

Journal:

Journal of Physical Chemistry A

Année:

2006

Langue:

english

Fichier:

PDF, 66 KB

english, 2006

24

Theoretical Study of the Bis-Silylation Reaction of Ethylene Catalyzed by Titanium Dichloride

Alexeev, Yuri, Gordon, Mark S.

Journal:

Organometallics

Année:

2003

Langue:

english

Fichier:

PDF, 275 KB

english, 2003

25

Effective Ion Mobility Calculations for Macromolecules by Scattering on Electron Clouds

Alexeev, Yuri, Fedorov, Dmitri G., Shvartsburg, Alexandre A.

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 2.39 MB

english, 2014

26

Ab initio and analytic intermolecular potentials for Ar?CH3OH

Tasi?, Uro?, Alexeev, Yuri, Vayner, Grigoriy, Crawford, T. Daniel, Windus, Theresa L., Hase, William L.

Journal:

Physical Chemistry Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 710 KB

english, 2006

27

Effect of the Ar–Ni(s) potential on the cross section for Ar+CH[sub 4]/Ni{111} collision-induced desorption and the need for a more accurate CH[sub 4]/Ni{111} potential

Sun, Lipeng, Peterson, Kirk A., Alexeev, Yuri, Windus, Theresa, Kindt, James, Hase, William L.

Journal:

The Journal of Chemical Physics

Année:

2005

Langue:

english

Fichier:

PDF, 317 KB

english, 2005

28

The parallel implementation of a full configuration interaction program

Gan, Zhengting, Alexeev, Yuri, Gordon, Mark S., Kendall, Ricky A.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 787 KB

english, 2003

29

Potent inhibition of VEGFR-2 activation by tight binding of green tea epigallocatechin gallate and apple procyanidins to VEGF: Relevance to angiogenesis

Moyle, Christina W. A., Cerezo, Ana B., Winterbone, Mark S., Hollands, Wendy J., Alexeev, Yuri, Needs, Paul W., Kroon, Paul A.

Journal:

Molecular Nutrition & Food Research

Année:

2015

Langue:

english

Fichier:

PDF, 921 KB

english, 2015

30

[IEEE 2014 IEEE International Parallel & Distributed Processing Symposium Workshops (IPDPSW) - Phoenix, AZ, USA (2014.5.19-2014.5.23)] 2014 IEEE International Parallel & Distributed Processing Symposium Workshops - The Heuristic Static Load-Balancing Algorithm Applied to the Community Earth System Model

Alexeev, Yuri, Mickelson, Sheri, Leyffer, Sven, Jacob, Robert, Craig, Anthony

Année:

2014

Langue:

english

Fichier:

PDF, 371 KB

english, 2014

31

GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Alexeev, Yuri, P. Mazanetz, Michael, Ichihara, Osamu, G. Fedorov, Dmitri

Journal:

Current Topics in Medicinal Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 1.13 MB

english, 2012

32

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method

Pruitt, Spencer R., Nakata, Hiroya, Nagata, Takeshi, Mayes, Maricris, Alexeev, Yuri, Fletcher, Graham, Fedorov, Dmitri G., Kitaura, Kazuo, Gordon, Mark S.

Journal:

Journal of Chemical Theory and Computation

Année:

2016

Langue:

english

Fichier:

PDF, 14.42 MB

english, 2016

33

Component-based software for high-performance scientific computing

Alexeev, Yuri, Allan, Benjamin A, Armstrong, Robert C, Bernholdt, David E, Dahlgren, Tamara L, Gannon, Dennis, Janssen, Curtis L, Kenny, Joseph P, Krishnan, Manojkumar, Kohl, James A, Kumfert, Gary, M

Journal:

Journal of Physics Conference Series

Année:

2005

Langue:

english

Fichier:

PDF, 83 KB

english, 2005

34

Stellar CME activity and its possible influence on exoplanets' environments: Importance of magnetospheric protection

Khodachenko, Maxim L., Sasunov, Yury, Arkhypov, Oleksiy V., Alexeev, Igor I., Belenkaya, Elena S., Lammer, Helmut, Kislyakova, Kristina G., Odert, Petra, Leitzinger, Martin, Güdel, Manuel

Journal:

Proceedings of the International Astronomical Union

Année:

2013

Langue:

english

Fichier:

PDF, 326 KB

english, 2013

35

Ligand binding to an Allergenic Lipid Transfer Protein Enhances Conformational Flexibility resulting in an Increase in Susceptibility to Gastroduodenal Proteolysis

Abdullah, Syed Umer, Alexeev, Yuri, Johnson, Philip E., Rigby, Neil M., Mackie, Alan R., Dhaliwal, Balvinder, Mills, E. N. Clare

Journal:

Scientific Reports

Année:

2016

Langue:

english

Fichier:

PDF, 1.27 MB

english, 2016

36

[IEEE 2017 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) - Orlando / Buena Vista, FL, USA (2017.5.29-2017.6.2)] 2017 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW) - Power Measurements of Hartree-Fock Algorithms Using Different Storage Devices

Mironov, Vladimir, Moskovsky, Alexander, Alexeev, Yuri

Année:

2017

Langue:

english

Fichier:

PDF, 696 KB

english, 2017

37

[ACM Press the International Conference for High Performance Computing, Networking, Storage and Analysis - Denver, Colorado (2017.11.12-2017.11.17)] Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis on - SC '17 - An efficient MPI/openMP parallelization of the Hartree-Fock method for the second generation of Intel ® Xeon Phi ™ processor

Mironov, Vladimir, Alexeev, Yuri, Keipert, Kristopher, D'mello, Michael, Moskovsky, Alexander, Gordon, Mark S.

Année:

2017

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2017

38

A systematic study of minima in alanine dipeptide

Mironov, Vladimir, Alexeev, Yuri, Mulligan, Vikram Khipple, Fedorov, Dmitri G.

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2018

39

[IEEE 2018 IEEE International Conference on Cluster Computing (CLUSTER) - Belfast (2018.9.10-2018.9.13)] 2018 IEEE International Conference on Cluster Computing (CLUSTER) - PaSTRI: Error-Bounded Lossy Compression for Two-Electron Integrals in Quantum Chemistry

Gok, Ali Murat, Di, Sheng, Alexeev, Yuri, Tao, Dingwen, Mironov, Vladimir, Liang, Xin, Cappello, Franck

Année:

2018

Langue:

english

Fichier:

PDF, 566 KB

english, 2018

40

Novel structural type of bridged urea derivatives bearing azatricyclo[4.3.1.03,8]decane moiety

Alexeev, Alexander A., Nurieva, Evgeniya V., Lyssenko, Konstantin A., Grishin, Yuri K., Zefirova, Olga N.

Journal:

Structural Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.72 MB

english, 2018

41

Real-time data analysis for medical diagnosis using FPGA-accelerated neural networks

Sanaullah, Ahmed, Yang, Chen, Alexeev, Yuri, Yoshii, Kazutomo, Herbordt, Martin C.

Journal:

BMC Bioinformatics

Année:

2018

Langue:

english

Fichier:

PDF, 3.16 MB

english, 2018

42

Special Issue on Emerging Architectures in Computational Chemistry

Alexeev, Yuri, Harrison, Robert

Journal:

International Journal of Quantum Chemistry

Année:

2019

Langue:

english

Fichier:

PDF, 303 KB

english, 2019

43

A Hybrid Approach for Solving Optimization Problems on Small Quantum Computers

Shaydulin, Ruslan, Ushijima-Mwesigwa, Hayato, Negre, Christian F. A., Safro, Ilya, Mniszewski, Susan M., Alexeev, Yuri

Journal:

Année:

2019

Fichier:

PDF, 38 KB

2019

44

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

Fedorov, Dmitri G., Brekhov, Anton, Mironov, Vladimir, Alexeev, Yuri

Journal:

Journal of Physical Chemistry A

Année:

2019

Langue:

english

Fichier:

PDF, 6.59 MB

english, 2019

45

Use cases of lossy compression for floating-point data in scientific data sets

Cappello, Franck, Di, Sheng, Li, Sihuan, Liang, Xin, Gok, Ali Murat, Tao, Dingwen, Yoon, Chun Hong, Wu, Xin-Chuan, Alexeev, Yuri, Chong, Frederic T

Journal:

International Journal of High Performance Computing Applications

Année:

2019

Langue:

english

Fichier:

PDF, 1.32 MB

english, 2019

46

Locating minimum energy crossings of different spin states using the fragment molecular orbital method

Kaliakin, Danil S, Fedorov, Dmitri G., Alexeev, Yuri, Varganov, Sergey A

Journal:

Journal of Chemical Theory and Computation

Année:

2019

Langue:

english

Fichier:

PDF, 21.04 MB

english, 2019

47

Synthesis and antihypotensive properties of 2-amino-2-thiazoline analogues with enhanced lipophilicity

Nurieva, Evgeniya V., Trofimova, Tatyana P., Alexeev, Alexander A., Proshin, Alexey N., Chesnakova, Ekaterina A., Grishin, Yuri K., Lyssenko, Konstantin A., Filimonova, Marina V., Bachurin, Sergey O.,

Journal:

Mendeleev Communications

Année:

2018

Langue:

english

Fichier:

PDF, 552 KB

english, 2018

48

Synthesis and antihypotensive properties of 2-amino-2-thiazoline analogues with enhanced lipophilicity

Nurieva, Evgeniya V., Trofimova, Tatyana P., Alexeev, Alexander A., Proshin, Alexey N., Chesnakova, Ekaterina A., Grishin, Yuri K., Lyssenko, Konstantin A., Filimonova, Marina V., Bachurin, Sergey O.,

Journal:

Mendeleev Communications

Année:

2018

Fichier:

PDF, 552 KB

2018

49

Network Community Detection on Small Quantum Computers

Shaydulin, Ruslan, Ushijima‐Mwesigwa, Hayato, Safro, Ilya, Mniszewski, Susan, Alexeev, Yuri

Journal:

Advanced Quantum Technologies

Année:

2019

Fichier:

PDF, 557 KB

2019

50

A Highly Efficient Neural Network Solution for Automated Detection of Pointer Meters with Different Analog Scales Operating in Different Conditions

Alexeev, Alexey, Kukharev, Georgy, Matveev, Yuri, Matveev, Anton

Journal:

Année:

2020

Fichier:

PDF, 2.35 MB

2020