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9 results on '"Edoardo Apra"'

1. A critical comparison of CH⋯π versus π⋯π interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods

Author

Sotiris Xantheas, Edoardo Apra, and Kristina Herman

Subjects
General Physics and Astronomy, Physical and Theoretical Chemistry
Abstract

We have established CCSD(T)/CBS (Complete Basis Set) limits for 3 stationary points on the benzene dimer potential energy surface and used them to evaluate to assess the accuracy of numerous lower scaling methods for both the structures and energetics.

Published
2023
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2. Properties of gaseous closo-[B

Author

Markus, Rohdenburg, Zheng, Yang, Pei, Su, Eduard, Bernhardt, Qinqin, Yuan, Edoardo, Apra, Simon, Grabowsky, Julia, Laskin, Carsten, Jenne, Xue-Bin, Wang, and Jonas, Warneke

Abstract

Electronic structure, collision-induced dissociation (CID) and bond properties of closo-[B

Published
2020

3. ORNL Laboratory Directed Research and Development Program FY 2008 Annual Report

Author

Joanna McFarlane, Valmor de Almeida, Johney Green, Stuart Daw, Kalyan Chakravarthy, Sam Lewis, Scott Sluder, Bill Steele, Robert Wagner, Rolf Reitz, Gary Bell, Rick Battiste, Ralph Dinwiddie, Sam Sham, Panos Datskos, Nickolay Lavrik, Barton Smith, Viviane Schwartz, Costas Tsouris, Claus Daniel, Leon Tolbert, Madhu Chinthavali, Burak Ozpineci, Fran Li, John Kueck, Michael Starke, Hui Zhang, Yan Xu, David DePaoli, Alicia Compere, William Griffith, Chaitanya Narula, Arpad Vass, Luis Sanchez, Joel McDuffee, Jess Gehin, Randy Hobbs, Larry Ott, Lance Snead, Donald Spellman, Dennis Heatherly, Ronald Ellis, Kenneth Thoms, Sheng Dai, Huimin Luo, Gary Baker, Todd Toops, C. Britton, G. Alley, M. Ericson, R. Warmack, S. Retterer, Glenn Young, Bernadetta Srijanto, Chad Duty, Ron Ott, Philip Boudreaux, Adrian Sabau, Gerald Jellison, Curt Maxey, Keith Leonard, Biswajit Das, Volker Urban, Kunlun Hong, Phillip Britt, Jimmy Mays, Alexander Boeker, Miroslaw Gruszkiewicz, Ariel Chialvo, David Cole, Michael Simonson, Douglas Goeringer, Gary Van Berkel, Vilmos Kertesz, William Whitten, Robert Shaw, G. Stocks, Amit Goyal, Jianxin Zhong, Yanfei Gao, Albina Borisevich, Niels Jonge, Andrew Lupini, Stephen Pennycook, Gabriel Veith, Ho Lee, Matthew Chisholm, David Singh, Sergei Kalinin, Gilbert Brown, Ilia Ivanov, Stephen Jesse, David Hoelzer, James Bentley, Chong Fu, Michael Miller, Xingqiu Chen, Xun-Li Wang, Benjamin Hay, Jeremy Jackson, David Geohegan, Gernot Rother, Petro Maksymovych, Vincent Meunier, J. Wendelken, Zhenyu Zhang, Gyula Eres, M. Paranthaman, Baohua Gu, Wenguang Zhu, A. Buchanan III, Michelle Kidder, Reza Dabestani, Edward Hagaman, Minghu Pan, John Ankner, Mark Dadmun, S. Kilbey II, John Simpson, Nancy Dudney, Karren More, Ed Hagaman, Bob Shaw, De-en Jiang, Andrew Payzant, Edgar Lara-Curzio, Charles Collier, Seung-Yong Jung, Scott Retterer, Zhiyu Hu, Mark Buckner, Michael Moore, Michael Vann, Nageswara Rao, Lawrence MacIntryre, Miljko Bobrek, Benjamin Huey, Donald Bouldin, A. Qualls, B. Sumpter, S. Labinov, John Neal, Lynn Boatner, Slobodan Rajic, Mallikarjun Shankar, Yu Jiao, Ryan Kerekes, Rick Lusk, Thomas Potok, Timothy Rhyne, Vladimir Protopopescu, William Heller, Yiming Mo, Dean Myles, Greg Smith, Eugene Mamontov, Peter Cummings, Kenneth Herwig, Louis Santodonato, J. Ankner, J. Mays, J. Messman, D. Myles, B. Lokitz, Liyuan Liang, Wei Wang, Alex Johs, Hugh O’Neill, Edward Snell, Chris Tulk, Antonio Dos Santos, Jamie Molaison, Bryan Chakoumakos, Juske Horita, Dave Cole, Robert Welton, F. Baity, Richard Goulding, Andrew Christianson, Sheila Baker, Mark Lumsden, Stephen Nagler, Brian Sales, Thomas Schulthess, Thomas McManamy, Roy Crawford, Phillip Ferguson, James Janney, Mark Rennich, Leighton Coates, Flora Meilleur, Randy Fishman, Lee Robertson, Jian Shen, Wei-Ren Chen, Gregory Smith, William Goddard, Yi Liu, Yun Liu, Lionel Porcar, Pratul Agarwal, Edward Michaud III, Carmen Foster, Martin Keller, Zamin Yang, Amudhan Venkateswaran, Mircea Podar, Christopher Schadt, Steven Brown, Shihui Yang, Timothy Tschaplinski, Dale Pelletier, Gregory Hurst, Yunfeng Yang, Udaya Kalluri, Timothy McKnight, Jennifer Morrell-Falvey, Patricia Lankford, Sara Jawdy, A. Borole, Anthony Palumbo, Nance Ericson, Jeremy Smith, Elissa Chesler, Virginia Dale, Latha Baskaran, Budhendra Bhaduri, Robin Graham, Richard Middleton, Patrick Mulholland, Esther Parish, Alexandre Sorokine, Amy Wolfe, Thomas Wilbanks, Auroop Ganguly, Anthony King, David Erickson, Keith Kline, Sherry Wright, Hector Castro-Gonzalez, Marie De Graaff, Charles Garten III, Aimee Classen, Paul Hanson, Stan Wullschleger, Richard Norby, Kenneth Childs, Warren Thomas, Brynn Voy, Ram Datar, Olaf Storaasli, Edoardo Apra, Jerzy Bernholc, Robert Harrison, William Shelton, Bobby Sumpter, Sudharshan Vazhkudai, John Cobb, Xiaosong Ma, Stephen Scott, Hong Ong, Christian Engelmann, Geoffroy Vallee, Ricky Kendall, Ron Brightwell, Barney Maccabe, T. Schulthess, M. Eisenbach, D. Nicholson, X. Tao, C. Zhou, J. Levesque, Andrey Gorin, Nabeela Ahmad, Andrew Bordner, Jessie Gu, Guruprasad Kora, Chongle Pan, Byung-Hoon Park, Nagiza Samatova, Xiuping Tao, Edward Uberbacher, Kalyan Perumalla, Sudip Seal, Jeffrey Vetter, Srikanth Yoginath, Srdjan Simunovic, Phani Nukala, Kevin Clarno, Ian Gauld, Theodore Besmann, Charles Weber, Warren Grice, Ryan Bennink, Philip Evans, Travis Humble, David Bernholdt, Richard Barrett, Wael Elwasif, Aniruddha Shet, John Drake, J. White III, R. Archibald, J. Drake, K. Evans, D. Kothe, P. Worley, Jim Kohl, Doug Lepro, Dude Neergaard, Thomas Maier, Gonzalo Alvarez, Jeremy Meredith, Michael Summers, Mark Bannister, Robert Hettich, Charles Vane, Charles Havener, Herbert Krause, Michael Fogle, Jr., David Schultz, Robert Continetti, Mats Larsson, Richard Thomas, Mitchel Doktycz, David Allison, Thomas Thundat, Christopher Rey, Abhijeet Borole, Ali Passian, Yisong Wang, Yie Liu, Henry Lin, Boyd Evans, Siyang Zheng, Jason Fowlkes, Philip Rack, James Lee, Barbara Evans, Peter Reilly, Elias Greenbaum, Sylvia McLain, David Baker, Chengdu Liang, Jane Howe, Jun Xu, Radu Custelcean, Steve Overbury, Seth Cohen, Richard Ward, Kara Kruse, James Nutaro, Barbara Beckerman, Oscar Grandas, Xiaohui Cui, B. Radhakrishnan, X.-G. Zhang, An-Ping Li, N. Kulkarni, Shannon Mahurin, Meng-Dawn Cheng, David Gossage, Bruce Wilson, T. Yin, L. Gunter, Ken Littrell, Hassina Bilheux, D. Bjornstad, A. Wolfe, Jeff Warren, Timothy Bigelow, John Caughman, John McKeever, Philip Ryan, Matthew Scudiere, Gary Alley, Nagraj Kulkarni, Hsin Wang, Harry Meyer, Bala Radhakrishnan, Don Nicholson, Peter Todd, Kenneth Tobin, Vincent Paquit, Jeffery Price, John Jansen, Lonnie Love, Peter Lloyd, Christopher Mann, Philip Bingham, John Biggerstaff, Michael Zemel, Brian D’Urso, Randy Lind, Justin Baba, Seung Lee, S. Rajic, P. Datskos, Fernando Reboredo, Chengjun Sun, Xiaoguang Zhang, David Mandrus, C. Narula, M. Moses-DeBusk, A. Buchanan, C. Hsueh, P. Becher, C. Liu, John Wang, Narendra Dahotre, Seokho Kim, Peter Blau, Steve Pawel, Hans Christen, Joachim Schneibel, Michael Brady, Terry Tiegs, John Vitek, J. Horton, Ken Liu, Dan Naus, I. Wright, Lance. Snead, Thak Byun, Roger Miller, B. Bischoff, K. Adcock, Evan Ohriner, Donald Erdmann III, Katyayani Seal, James Haynes, Bruce Pint, Pengcheng Dai, Zheng Gai, Lifeng Yin, Y. Melnichenko, G. Wignall, D. Cole, A. Radlinski, M. Mastalerz, C. Alexander, R. Smithwick, L. Lewis, L. Boatner, Juan Ferrada, Jack Collins, Les Dole, Charles Forsberg, M. Haire, Rodney Hunt, Ben Lewis, Ray Wymer, Jennifer Ladd-Lively, Michael Hu, Lei Shao, Hatice Akkurt, Keith Eckerman, Ida Lee, Sotira Yiacoumi, Daniel Hollenbach, D. Dean, M. Ramsey-Musolf, Michael Smith, Eric Lingerfelt, Kim Buckner, and Caroline Nesaraja

Subjects
Engineering, Aeronautics, business.industry, Annual report, business
Published
2009
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5. Self-organizing layers from complex molecular anions

Author

Jonas Warneke, Martin E. McBriarty, Shawn L. Riechers, Swarup China, Mark H. Engelhard, Edoardo Aprà, Robert P. Young, Nancy M. Washton, Carsten Jenne, Grant E. Johnson, and Julia Laskin

Subjects
Science
Abstract

Using ions of one polarity to form functional layers on surfaces is usually challenging because of counter ions which are inevitably present in the condensed phase. Here the authors demonstrate accumulation of mass-selected anions and neutral molecules from the gas phase to form a self-organizing liquid-like layer on a surface.

Published
2018
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6. Magnetic Ordering in Gold Nanoclusters

Author

Mikhail Agrachev, Sabrina Antonello, Tiziano Dainese, Marco Ruzzi, Alfonso Zoleo, Edoardo Aprà, Niranjan Govind, Alessandro Fortunelli, Luca Sementa, and Flavio Maran

Subjects
Chemistry, QD1-999
Published
2017
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7. One-Sided Communication on Clusters with Myrinet.

Author

Jarek Nieplocha, Edoardo Apra, Jialin Ju, and Vinod Tipparaju

Subjects
COMPUTER network protocols, COMPUTER storage devices, COPYING, PARALLEL computers
Abstract

This paper describes an efficient implementation of one-sided communication on top of the GM low-level message-passing library for clusters with Myrinet. This approach is compatible with shared memory, exploits pipelining, nonblocking communication, and overlapping memory registration with memory copy to maximize the transfer rate. The paper addresses critical design issues faced on the commodity clusters and then describes possible solutions for matching the low-level network protocol with user-level interfaces. The performance implications of the design decisions are presented and discussed in context of a standalone communication benchmark as well as two applications. Finally, the paper offers some indications on what additional features would be desirable in a communication library like GM to better support one-sided communication. [ABSTRACT FROM AUTHOR]

Published
2003

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