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R

Ron Shepard

argonne national laboratory

33H指数
123论文数
6.6K被引数
收录论文 26
发表时间
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Low-Lying Excited States of Linear All-Trans Polyenes: Insights from Analytic Gradient and Nonadiabatic Coupling Calculations Based on Multireference Configuration Interaction线性全反式聚烯烃的低 lying 激发态：基于多参考组态相互作用的分析梯度和非绝热耦合计算的见解
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-04
err0
errOAAI
errJulio C. V. Chagas; Luan G. F. dos Santos; Silmar A. do Monte; Adélia J. A. Aquino; Felix Plasser; Ron Shepard; Péter G. Szalay; Hans Lischka; Francisco B. C. Machado
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COLUMBUS─An Efficient and General Program Package for Ground and Excited State Computations Including Spin–Orbit Couplings and DynamicsCOLUMBUS─一个用于计算基态和激发态（包括自旋-轨道耦合和动力学）的高效通用程序包
errThe Journal of Physical Chemistry A
IF0
err2025-07-08
err0
errOAAI
errFelix Plasser; Hans Lischka; Ron Shepard; Péter G. Szalay; Russell M. Pitzer; Rodolpho L. R. Alves; Adelia J. A. Aquino; Jochen Autschbach; Mario Barbatti; Jhonatas R. Carvalho; Julio C. V. Chagas; Leticia González; Andreas Hansen; Bhumika Jayee; Miklos Kertesz; Francisco B. C. Machado; Spiridoula Matsika; Silmar A. do Monte; Saikat Mukherjee; Dana Nachtigallová; Reed Nieman; Vytor P. Oliveira; Markus Oppel; Carol A. Parish; Jiri Pittner; Luan G. F. dos Santos; Armin Scrinzi; Mahesh K. Sit; Rene F. K. Spada; Mushir Thodika; Daniel C. A. Valente; Álvaro Vázquez-Mayagoitia; Elizete Ventura; Julia Westermayr; Aleksandr Zaichenko; Zhiyong Zhang
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A Perspective on Sustainable Computational Chemistry Software Development and Integration
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-09-28
err22
errOAAI
errDi Felice, Rosa; Mayes, Maricris L.; Richard, Ryan M.; Williams-Young, David B.; Chan, Garnet Kin-Lic; de Jong, Wibe A.; Govind, Niranjan; Head-Gordon, Martin; Hermes, Matthew R.; Kowalski, Karol; Li, Xiaosong; Lischka, Hans; Mueller, Karl T.; Mutlu, Erdal; Niklasson, Anders M. N.; Pederson, Mark R.; Peng, Bo; Shepard, Ron; Valeev, Edward F.; van Schilfgaarde, Mark; Vlaisavljevich, Bess; Windus, Theresa L.; Xantheas, Sotiris S.; Zhang, Xing; Zimmerman, Paul M.
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The OpenMolcas Web: A Community-Driven Approach to Advancing Computational ChemistryOpenMolcas Web: 一种社区驱动的推进计算化学的方法
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-22
err127
errOAAI
errManni, Giovanni Li; Galvan, Ignacio Fdez.; Alavi, Ali; Aleotti, Flavia; Aquilante, Francesco; Autschbach, Jochen; Avagliano, Davide; Baiardi, Alberto; Bao, Jie J.; Battaglia, Stefano; Birnoschi, Letitia; Blanco-Gonzalez, Alejandro; Bokarev, Sergey I.; Broer, Ria; Cacciari, Roberto; Calio, Paul B.; Carlson, Rebecca K.; Couto, Rafael Carvalho; Cerdan, Luis; Chibotaru, Liviu F.; Chilton, Nicholas F.; Church, Jonathan Richard; Conti, Irene; Coriani, Sonia; Cuellar-Zuquin, Juliana; Daoud, Razan E.; Dattani, Nike; Decleva, Piero; de Graaf, Coen; Delcey, Mickael G.; De Vico, Luca; Dobrautz, Werner; Dong, Sijia S.; Feng, Rulin; Ferre, Nicolas; Filatov (Gulak), Michael; Gagliardi, Laura; Garavelli, Marco; Gonzalez, Leticia; Guan, Yafu; Guo, Meiyuan; Hennefarth, Matthew R.; Hermes, Matthew R.; Hoyer, Chad E.; Huix-Rotllant, Miquel; Jaiswal, Vishal Kumar; Kaiser, Andy; Kaliakin, Danil S.; Khamesian, Marjan; King, Daniel S.; Kochetov, Vladislav; Krosnicki, Marek; Kumaar, Arpit Arun; Larsson, Ernst D.; Lehtola, Susi; Lepetit, Marie-Bernadette; Lischka, Hans; Rios, Pablo Lopez; Lundberg, Marcus; Ma, Dongxia; Mai, Sebastian; Marquetand, Philipp; Merritt, Isabella C. D.; Montorsi, Francesco; Morchen, Maximilian; Nenov, Artur; Vu Ha Anh Nguyen; Nishimoto, Yoshio; Oakley, Meagan S.; Olivucci, Massimo; Oppel, Markus; Padula, Daniele; Pandharkar, Riddhish; Quan Manh Phung; Plasser, Felix; Raggi, Gerardo; Rebolini, Elisa; Reiher, Markus; Rivalta, Ivan; Roca-Sanjuan, Daniel; Romig, Thies; Safari, Arta Anushirwan; Sanchez-Mansilla, Aitor; Sand, Andrew M.; Schapiro, Igor; Scott, Thais R.; Segarra-Marti, Javier; Segatta, Francesco; Sergentu, Dumitru-Claudiu; Sharma, Prachi; Shepard, Ron; Shu, Yinan; Staab, Jakob K.; Straatsma, Tjerk P.; Sorensen, Lasse Kragh; Tenorio, Bruno Nunes Cabral; Truhlar, Donald G.; Ungur, Liviu; Vacher, Morgane; Veryazov, Valera; Voss, Torben Arne; Weser, Oskar; Wu, Dihua; Yang, Xuchun; Yarkony, David; Zhou, Chen; Zobel, J. Patrick; Lindh, Roland
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Observation of site-selective chemical bond changes via ultrafast chemical shifts
errNATURE COMMUNICATIONS
IF15.7
err2022-11-22
err15
errOAAI
errAl-Haddad, Andre; Oberli, Solene; Gonzalez-Vazquez, Jesus; Bucher, Maximilian; Doumy, Gilles; Ho, Phay; Krzywinski, Jacek; Lane, Thomas J.; Lutman, Alberto; Marinelli, Agostino; Maxwell, Timothy J.; Moeller, Stefan; Pratt, Stephen T.; Ray, Dipanwita; Shepard, Ron; Southworth, Stephen H.; Vazquez-Mayagoitia, Alvaro; Walter, Peter; Young, Linda; Picon, Antonio; Bostedt, Christoph
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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-04-06
err62
errOAAI
errLischka, Hans; Shepard, Ron; Mueller, Thomas; Szalay, Peter G.; Pitzer, Russell M.; Aquino, Adelia J. A.; Araujo do Nascimento, Mayzza M.; Barbatti, Mario; Belcher, Lachlan T.; Blaudeau, Jean-Philippe; Borges, Itamer; Brozell, Scott R.; Carter, Emily A.; Das, Anita; Gidofalvi, Gergely; Gonzalez, Leticia; Hase, William L.; Kedziora, Gary; Kertesz, Miklos; Kossoski, Fabris; Machado, Francisco B. C.; Matsika, Spiridoula; do Monte, Silmar A.; Nachtigallova, Dana; Nieman, Reed; Oppel, Markus; Parish, Carol A.; Plasser, Felix; Spada, Rene F. K.; Stahlberg, Eric A.; Ventura, Elizete; Yarkony, David R.; Zhang, Zhiyong
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Representations of Shavitt Graphs Within the Graphical Unitary Group Approach图形统一组方法中Shavitt图的表示
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2019-10-10
err5
PREAI
errShepard, Ron; Brozell, Scott R.; Gidofalvi, Gergely
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The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-08-08
err15
PREAI
errShepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.
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The multifacet graphically contracted function method. I. Formulation and implementation多面图形收缩函数法。一、制定和实施
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2014-08-08
err29
PREAI
errShepard, Ron; Gidofalvi, Gergely; Brozell, Scott R.
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The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
errANGEWANDTE CHEMIE-INTERNATIONAL EDITION
IF16.9
err2013-01-28
err206
errOAAI
errPlasser, Felix; Pasalic, Hasan; Gerzabek, Martin H.; Libisch, Florian; Reiter, Rafael; Burgdoerfer, Joachim; Mueller, Thomas; Shepard, Ron; Lischka, Hans
err分享
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COLUMBUS-a program system for advanced multireference theory calculations
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2011-01-21
err206
PREAI
errLischka, Hans; Mueller, Thomas; Szalay, Peter G.; Shavitt, Isaiah; Pitzer, Russell M.; Shepard, Ron
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Computation of Determinant Expansion Coefficients Within the Graphically Contracted Function Method图形收缩函数方法中行列式展开系数的计算
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2009-04-09
err16
PREAI
errGidofalvi, Gergely; Shepard, Ron
err分享
err收藏
Software for computing eigenvalue bounds for iterative subspace matrix methods
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2005-07-01
err2
PREAI
errShepard, R; Minkoff, M; Zhou, YK
err分享
err收藏
Computing eigenvalue bounds for iterative subspace matrix methods
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2005-04-01
err8
PREAI
errZhou, YK; Shepard, R; Minkoff, M
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Ab initio study of AmCl+:: f-f spectroscopy and chemical binding
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2004-09-22
err4
PREAI
errTilson, JL; Naleway, C; Seth, M; Shepard, R; Wagner, AF; Ermler, WC
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Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2004-04-22
err302
PREAI
errLischka, H; Dallos, M; Szalay, PG; Yarkony, DR; Shepard, R
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err收藏
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2004-04-22
err225
PREAI
errDallos, M; Lischka, H; Shepard, R; Yarkony, DR; Szalay, PG
err分享
err收藏
Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations在大规模配置交互计算中降低特征值过程的I/O成本
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2002-06-10
err15
PREAI
errShepard, R; Shavitt, I; Lischka, H
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err收藏
ELECTRONIC-STRUCTURE OF THE LOWEST 1A1 AND 3B1 STATES OF CYCLOPROPENYLIDENE
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2002-05-01
err38
PREAI
errSHEPARD, R; BANERJEE, A; SIMONS, J
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An ab initio study of the ionization potentials and f-f spectroscopy of europium atoms and ions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2002-04-01
err6
PREAI
errNaleway, C; Seth, M; Shepard, R; Wagner, AF; Tilson, JL; Ermler, WC; Brozell, SR
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