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Edoardo Aprà

Pacific Northwest National Laboratory

43H-index
158Paper Count
1.2WCitation Count
Published Papers 48
Publication Date
Recent Improvements to the NWChem COSMO Module
err2025-11-01
err0
PREAI
errSoares, Rafael De P.; Mejia-Rodriguez, Daniel; Apra, Edoardo
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Electronic structure simulations in the cloud computing environment
err2024-10-21
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errOAAI
errBylaska, Eric J.; Panyala, Ajay; Bauman, Nicholas P.; Peng, Bo; Pathak, Himadri; Mejia-Rodriguez, Daniel; Govind, Niranjan; Williams-Young, David B.; Apra, Edoardo; Bagusetty, Abhishek; Mutlu, Erdal; Jackson, Koblar A.; Baruah, Tunna; Yamamoto, Yoh; Pederson, Mark R.; Withanage, Kushantha P. K.; Pedroza-Montero, Jesus N.; Bilbrey, Jenna A.; Choudhury, Sutanay; Firoz, Jesun; Herman, Kristina M.; Xantheas, Sotiris S.; Rigor, Paul; Vila, Fernando D.; Rehr, John J.; Fung, Mimi; Grofe, Adam; Johnston, Conrad; Baker, Nathan; Kaneko, Ken; Liu, Hongbin; Kowalski, Karol
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Lignin with controlled structural properties by N- heterocycle- based deep eutectic solvent extraction
err2023-07-31
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errOAAI
errLin, Kuan-Ting; Wang, Chenxi; Guo, Mond F.; Apra, Edoardo; Ma, Ruoshui; Ragauskas, Arthur J.; Zhang, Xiao
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NWChem: Recent and Ongoing Developments
err2023-07-17
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PREAI
errMejia-Rodriguez, Daniel; Apra, Edoardo; Autschbach, Jochen; Bauman, Nicholas P.; Bylaska, Eric J.; Govind, Niranjan; Hammond, Jeff R.; Kowalski, Karol; Kunitsa, Alexander; Panyala, Ajay; Peng, Bo; Rehr, John J.; Song, Huajing; Tretiak, Sergei; Valiev, Marat; Vila, Fernando D.
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Basis Set Selection for Molecular Core-Level GW Calculations
err2022-07-11
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errOAAI
errMejia-Rodriguez, Daniel; Kunitsa, Alexander; Apra, Edoardo; Govind, Niranjan
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Integrated photoelectrochemical energy storage cells prepared by benchtop ion soft landing
err2022-01-01
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errOAAI
errPrabhakaran, Venkateshkumar; Romo, Joelle; Bhattarai, Ashish; George, Kyle; Norberg, Zachary M.; Kalb, David; Apra, Edoardo; Kottke, Peter A.; Fedorov, Andrei G.; El-Khoury, Patrick Z.; Johnson, Grant E.; Laskin, Julia
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Scalable Molecular GW Calculations: Valence and Core Spectra
err2021-12-02
err26
errOAAI
errMejia-Rodriguez, Daniel; Kunitsa, Alexander; Apra, Edoardo; Govind, Niranjan
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Direct functionalization of C-H bonds by electrophilic anions
err2020-09-02
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errOAAI
errWarneke, Jonas; Mayer, Martin; Rohdenburg, Markus; Ma, Xin; Liu, Judy K. Y.; Grellmann, Max; Debnath, Sreekanta; Azov, Vladimir A.; Apra, Edoardo; Young, Robert P.; Jenne, Carsten; Johnson, Grant E.; Kenttamaa, Hilkka, I; Asmis, Knut R.; Laskin, Julia
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NWChem: Past, present, and future
err2020-05-11
err543
errOAAI
errApra, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, H. J. J.; Alexeev, Y.; Anchell, J.; Anisimov, V; Aquino, F. W.; Atta-Fynn, R.; Autschbach, J.; Bauman, N. P.; Becca, J. C.; Bernholdt, D. E.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Bruner, A.; Cauet, E.; Chen, Y.; Chuev, G. N.; Cramer, C. J.; Daily, J.; Deegan, M. J. O.; Dunning, T. H., Jr.; Dupuis, M.; Dyall, K. G.; Fann, G., I; Fischer, S. A.; Fonari, A.; Fruechtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; Goetz, A. W.; Hammond, J.; Helms, V; Hermes, E. D.; Hirao, K.; Hirata, S.; Jacquelin, M.; Jensen, L.; Johnson, B. G.; Jonsson, H.; Kendall, R. A.; Klemm, M.; Kobayashi, R.; Konkov, V; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; Lins, R. D.; Littlefield, R. J.; Logsdail, A. J.; Lopata, K.; Ma, W.; Marenich, A., V; del Campo, J. Martin; Mejia-Rodriguez, D.; Moore, J. E.; Mullin, J. M.; Nakajima, T.; Nascimento, D. R.; Nichols, J. A.; Nichols, P. J.; Nieplocha, J.; Otero-de-la-Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; Richard, R. M.; Sadayappan, P.; Schatz, G. C.; Shelton, W. A.; Silverstein, D. W.; Smith, D. M. A.; Soares, T. A.; Song, D.; Swart, M.; Taylor, H. L.; Thomas, G. S.; Tipparaju, V; Truhlar, D. G.; Tsemekhman, K.; Van Voorhis, T.; Vazquez-Mayagoitia, A.; Verma, P.; Villa, O.; Vishnu, A.; Vogiatzis, K. D.; Wang, D.; Weare, J. H.; Williamson, M. J.; Windus, T. L.; Wolinski, K.; Wong, A. T.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; Harrison, R. J.
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First steps towards a stable neon compound: observation and bonding analysis of [B12(CN)11Ne]-
err2020-01-01
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errOAAI
errMayer, Martin; Rohdenburg, Markus; van Lessen, Valentin; Nierstenhofer, Marc C.; Apra, Edoardo; Grabowsky, Simon; Asmis, Knut R.; Jenne, Carsten; Warneke, Jonas
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Photoelectron spectroscopy of [Mo6X14]2- dianions (X = Cl-I)
err2019-11-21
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errOAAI
errLi, Ren-Zhong; Yuan, Qinqin; Yang, Zheng; Apra, Edoardo; Li, Zhipeng; Azov, Vladimir A.; Kirakci, Kaplan; Warneke, Jonas; Wang, Xue-Bin
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A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-
err2019-04-24
err28
errOAAI
errApra, Edoardo; Warneke, Jonas; Xantheas, Sotiris S.; Wang, Xue-Bin
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Rational design of an argon-binding superelectrophilic anion
err2019-04-05
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errOAAI
errMayer, Martin; van Lessen, Valentin; Rohdenburg, Markus; Hou, Gao-Lei; Yang, Zheng; Exner, Rudiger M.; Apra, Edoardo; Azov, Vladimir A.; Grabowsky, Simon; Xantheas, Sotiris S.; Asmis, Knut R.; Wang, Xue-Bin; Jenne, Carsten; Warneke, Jonas
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TDDFT Study of the Optical Spectra of Free and Supported Binary Coinage Metal Hexamers: Effect of Doping and Support
err2018-09-19
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PREAI
errLuque-Ceballos, Jonathan C.; Sementa, Luca; Apra, Edoardo; Fortunelli, Alessandro; Posada-Amarillas, Alvaro
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Individual Component Map of Rotatory Strength and Rotatory Strength Density Plots As Analysis Tools of Circular Dichroism Spectra of Complex Systems
err2018-06-13
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errOAAI
errChang, Le; Baseggio, Oscar; Sernenta, Luca; Cheng, Daojian; Fronzoni, Giovanna; Toffoli, Daniele; Apra, Edoardo; Stener, Mauro; Fortunelli, Alessandro
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Self-organizing layers from complex molecular anions
err2018-05-14
err41
errOAAI
errWarneke, Jonas; McBriarty, Martin E.; Riechers, Shawn L.; China, Swarup; Engelhard, Mark H.; Apra, Edoardo; Young, Robert P.; Washton, Nancy M.; Jenne, Carsten; Johnson, Grant E.; Laskin, Julia
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Electronic Structure and Stability of [B12X12]2- (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study
err2017-10-09
err67
PREAI
errWarneke, Jonas; Hou, Gao-Lei; Apra, Edoardo; Jenne, Carsten; Yang, Zheng; Qin, Zhengbo; Kowalski, Karol; Wang, Xue-Bin; Xantheas, Sotiris S.
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Intense fluorescence of Au20 (vol 147, 074301, 2017)
err2017-09-07
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errOAAI
errYu, Chongqi; Harbich, Wolfgang; Sementa, Luca; Ghiringhelli, Luca; Apra, Edoardo; Stener, Mauro; Fortunelli, Alessandro; Brune, Harald
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Intense fluorescence of Au20
err2017-08-15
err21
errOAAI
errYu, Chongqi; Harbich, Wolfgang; Sementa, Luca; Ghiringhelli, Luca; Apra, Edoardo; Stener, Mauro; Fortunelli, Alessandro; Brune, Harald
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