Ivan S. Ufimtsev : rechercher sur Z-Library

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1

An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

Hohenstein, Edward G., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 3.48 MB

english, 2015

2

GPU-accelerated molecular modeling coming of age

John E. Stone, David J. Hardy, Ivan S. Ufimtsev, Klaus Schulten

Journal:

Journal of Molecular Graphics and Modelling

Année:

2010

Langue:

english

Fichier:

PDF, 365 KB

english, 2010

3

[IEEE 2010 IEEE International Symposium on Parallel & Distributed Processing (IPDPS) - Atlanta, GA, USA (2010.04.19-2010.04.23)] 2010 IEEE International Symposium on Parallel & Distributed Processing (IPDPS) - Direct self-consistent field computations on GPU clusters

Shi, Guochun, Kindratenko, Volodymyr, Ufimtsev, Ivan, Martinez, Todd

Année:

2010

Langue:

english

Fichier:

PDF, 535 KB

english, 2010

4

Generating Efficient Quantum Chemistry Codes for Novel Architectures

Titov, Alexey V., Ufimtsev, Ivan S., Luehr, Nathan, Martinez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 1.31 MB

english, 2013

5

A charged ring model for classical OH−(aq) simulations

Ivan S. Ufimtsev, Andrey G. Kalinichev, Todd J. Martinez, R. James Kirkpatrick

Journal:

Chemical Physics Letters

Année:

2007

Langue:

english

Fichier:

PDF, 534 KB

english, 2007

6

Detection of vibrationally excited O2 in O2(a1Δg)–I mixture

Ivan O. Antonov, Valery N. Azyazov, Sergey Yu. Pichugin, Nikolay I. Ufimtsev

Journal:

Chemical Physics Letters

Année:

2003

Langue:

english

Fichier:

PDF, 190 KB

english, 2003

7

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2008

Langue:

english

Fichier:

PDF, 348 KB

english, 2008

8

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

Ufimtsev, Ivan S., Martinez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 2.02 MB

english, 2009

9

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

Isborn, Christine M., Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 2.66 MB

english, 2011

10

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

Ufimtsev, Ivan S., Martinez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 3.24 MB

english, 2009

11

Ab Initio Quantum Chemistry for Protein Structures

Kulik, Heather J., Luehr, Nathan, Ufimtsev, Ivan S., Martinez, Todd J.

Journal:

Journal of Physical Chemistry B

Année:

2012

Langue:

english

Fichier:

PDF, 3.04 MB

english, 2012

12

Experimental and theoretical study of distribution of O[sub 2] molecules over vibrational levels in O[sub 2](a [sup 1]Δ[sub g])–I mixture

Antonov, Ivan O., Azyazov, Valery N., Ufimtsev, Nikolay I.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 422 KB

english, 2003

13

SPIE Proceedings [SPIE Lasers and Applications in Science and Engineering - San Jose, CA (Saturday 20 January 2007)] High Energy/Average Power Lasers and Intense Beam Applications - I2(B) formation in the oxygen-iodine laser medium

Azyazov, Valeriy N., Mikheyev, Pavel A., Ufimtsev, Nikolay I., Mezhenin, Adrew V., Fomin, Evgeny V., Antonov, Ivan O., Heaven, M. C., Davis, Steven J., Heaven, Michael C., Schriempf, J. Thomas

Année:

2007

Langue:

english

Fichier:

PDF, 415 KB

english, 2007

14

Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics

Ufimtsev, Ivan S., Luehr, Nathan, Martinez, Todd J.

Journal:

The Journal of Physical Chemistry Letters

Année:

2011

Langue:

english

Fichier:

PDF, 3.97 MB

english, 2011

15

A multistate empirical valence bond model for solvation and transport simulations of OH− in aqueous solutions

Ufimtsev, Ivan S., Kalinichev, Andrey G., Martinez, Todd J., James Kirkpatrick, R.

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.52 MB

english, 2009

16

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field (SCF) Implementation

Ufimtsev, Ivan S., Martinez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2009

Langue:

english

Fichier:

PDF, 29 KB

english, 2009

17

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 2.06 MB

english, 2011

18

SPIE Proceedings [SPIE Photonics West '96 - San Jose, CA (Saturday 27 January 1996)] Solid State Lasers V - GdVO4 crystals with Nd3+, Tm3+, Ho3+, and Er3+ ions for diode-pumped microchip laser

Zagumennyi, Alexander I., Zavartsev, Yury D., Studenikin, Pavel A., Shcherbakov, Ivan A., Umyskov, Alexander F., Popov, Pavel A., Ufimtsev, Vsevolod B., Scheps, Richard

Année:

1996

Langue:

english

Fichier:

PDF, 1.25 MB

english, 1996

19

SPIE Proceedings [SPIE SPIE Proceedings - (Sunday 12 February 2012)] - Calculation of O2 molecules distribution over vibrational levels in chemical oxygen-iodine laser

Antonov, Ivan O., Azyazov, Valery N., Pichugin, Sergey Y., Ufimtsev, Nikolay I., Danilov, Oleg B.

Année:

2012

Langue:

english

Fichier:

PDF, 247 KB

english, 2012

20

SPIE Proceedings [SPIE Prague -- 2004 DL over - Prague, Czech Republic (Monday 30 August 2004)] XV International Symposium on Gas Flow, Chemical Lasers, and High-Power Lasers - Role of vibrationally excited O 2 ( 1 Δ) in COIL

Antonov, Ivan O., Azyazov, Valery N., Pichugin, Sergey Y., Ufimtsev, Nikolay I.

Année:

2004

Langue:

english

Fichier:

PDF, 274 KB

english, 2004

21

SPIE Proceedings [SPIE SPIE Proceedings - (Sunday 12 February 2012)] - Influence of vibrationally-excited O2 on characteristics of active medium of chemical oxygen-iodine laser

Antonov, Ivan O., Azyazov, Valery N., Pichugin, Sergey Y., Ufimtsev, Nikolay I., Danilov, Oleg B.

Année:

2012

Langue:

english

Fichier:

PDF, 384 KB

english, 2012

22

SPIE Proceedings [SPIE SPIE Proceedings - (Sunday 12 February 2012)] - Detection of vibrationally-excited O2 in COIL active medium

Antonov, Ivan O., Azyazov, Valery N., Pichugin, Sergey Y., Ufimtsev, Nikolay I., Danilov, Oleg B.

Année:

2012

Langue:

english

Fichier:

PDF, 221 KB

english, 2012

23

Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units

Hohenstein, Edward G., Bouduban, Marine E. F., Song, Chenchen, Luehr, Nathan, Ufimtsev, Ivan S., Martínez, Todd J.

Journal:

The Journal of Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 3.89 MB

english, 2015

24

Implementation of Scientific Computing Applications on the Cell Broadband Engine

Shi, Guochun, Kindratenko, Volodymyr V., Ufimtsev, Ivan S., Martinez, Todd J., Phillips, James C., Gottlieb, Steven A.

Journal:

Scientific Programming

Année:

2009

Langue:

english

Fichier:

PDF, 2.18 MB

english, 2009

25

Structural insights into the aPKC regulatory switch mechanism of the human cell polarity protein lethal giant larvae 2

Almagor, Lior, Ufimtsev, Ivan S., Ayer, Aruna, Li, Jingzhi, Weis, William I.

Journal:

Proceedings of the National Academy of Sciences

Année:

2019

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2019

26

Solving the structure of Lgl2, a difficult blind test of unsupervised structure determination

Ufimtsev, Ivan S., Almagor, Lior, Weis, William I., Levitt, Michael

Journal:

Proceedings of the National Academy of Sciences

Année:

2019

Langue:

english

Fichier:

PDF, 1.28 MB

english, 2019

27

Unsupervised determination of protein crystal structures

Ufimtsev, Ivan S., Levitt, Michael

Journal:

Proceedings of the National Academy of Sciences

Année:

2019

Langue:

english

Fichier:

PDF, 1.93 MB

english, 2019

28

TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units

Seritan, Stefan, Bannwarth, Christoph, Fales, B. Scott, Hohenstein, Edward G., Kokkila-Schumacher, Sara I. L., Luehr, Nathan, Snyder, James W., Song, Chenchen, Titov, Alexey V., Ufimtsev, Ivan S., Mar

Journal:

The Journal of Chemical Physics

Année:

2020

Fichier:

PDF, 3.08 MB

2020