Wibe A de Jong (W A de Jong)

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 23

Top Topics

Density Functional Theory

Ultra High Performance Liquid Chromatography

Energy Transfer

Top Venues

The Journal of chemical physics

Journal of chemical theory and computation

The journal of physical chemistry. A

Inorganic chemistry

This page only lists publications with an associated author ORCID identifier.

Publications

S Olivia Gunther, Yusen Qiao, Patrick W Smith, Sierra R Ciccone, Alexander S Ditter, Daniel N Huh, Liane M Moreau, David K Shuh, Taoxiang Sun, Polly L Arnold, Corwin H Booth, Wibe A de Jong, William J Evans, Wayne W Lukens, Stefan G Minasian
4f-Orbital mixing increases the magnetic susceptibility of Cp' 3 Eu. Chemical science 15 (32) (2024)
S Olivia Gunther, Yusen Qiao, Patrick W Smith, Sierra R Ciccone, Alexander S Ditter, Daniel N Huh, Liane M Moreau, David K Shuh, Taoxiang Sun, Polly L Arnold, Corwin H Booth, Wibe A de Jong, William J Evans, Wayne W Lukens, Stefan G Minasian
4f-Orbital mixing increases the magnetic susceptibility of Cp' 3 Eu. Chemical science 15 (32) (2024)
David B Williams-Young, Norman M Tubman, Carlos Mejuto-Zaera, Wibe A de Jong
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method. The Journal of chemical physics 158 (21) (2023)
Kevin Maik Jablonka, Qianxiang Ai, Alexander Al-Feghali, Shruti Badhwar, Joshua D Bocarsly, Andres M Bran, Stefan Bringuier, L Catherine Brinson, Kamal Choudhary, Defne Circi, Sam Cox, Wibe A de Jong, Matthew L Evans, Nicolas Gastellu, Jerome Genzling, María Victoria Gil, Ankur Kumar Gupta, Zhi Hong, Alishba Imran, Sabine Kruschwitz, Anne Labarre, Jakub Lála, Tao Liu, Steven Ma, Sauradeep Majumdar, Garrett W Merz, Nicolas Moitessier, Elias Moubarak, Beatriz Mouriño, Brenden Pelkie, Michael Pieler, Mayk Caldas Ramos, Bojana Ranković, Samuel G Rodriques, Jacob N Sanders, Philippe Schwaller, Marcus Schwarting, Jiale Shi, Berend Smit, Ben E Smith, Joren Van Herck, Christoph Völker, Logan Ward, Sean Warren, Benjamin Weiser, Sylvester Zhang, Xiaoqi Zhang, Ghezal Ahmad Zia, Aristana Scourtas, K J Schmidt, Ian T Foster, Andrew D White, Ben Blaiszik
14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon. Digital discovery 2 (5) (2023)
Ryan M Richard, Kristopher Keipert, Jonathan M Waldrop, Murat Keçeli, David B Williams-Young, Raymond Bair, Jeffery Boschen, Zachery Crandall, Kevin Gasperich, Quazi Ishtiaque Mahmud, Ajay Panyala, Edward F Valeev, Hubertus J J van Dam, Wibe A de Jong, Theresa L Windus
PluginPlay: Enabling exascale scientific software one module at a time. The Journal of chemical physics 158 (18) (2023)
Niladri Gomes, David B Williams-Young, Wibe A de Jong
Computing the Many-Body Green's Function with Adaptive Variational Quantum Dynamics. Journal of chemical theory and computation (2023)
David B Williams-Young, Andrey Asadchev, Doru Thom Popovici, David Clark, Jonathan M Waldrop, Theresa L Windus, Edward F Valeev, Wibe A de Jong
Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory. The Journal of chemical physics 158 (23) (2023)
Rosa Di Felice, Maricris L Mayes, Ryan M Richard, David B Williams-Young, Garnet Kin-Lic Chan, Wibe A de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R Hermes, Karol Kowalski, Xiaosong Li, Hans Lischka, Karl T Mueller, Erdal Mutlu, Anders M N Niklasson, Mark R Pederson, Bo Peng, Ron Shepard, Edward F Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L Windus, Sotiris S Xantheas, Xing Zhang, Paul M Zimmerman
A Perspective on Sustainable Computational Chemistry Software Development and Integration. Journal of chemical theory and computation (2023)
Amy N Price, Ankur Kumar Gupta, Wibe A de Jong, Polly L Arnold
Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry. Dalton transactions (Cambridge, England : 2003) (2023)
Carlos Mejuto-Zaera, Demeter Tzeli, David B Williams-Young, Norman M Tubman, Mikuláš Matoušek, Jiri Brabec, Libor Veis, Sotiris S Xantheas, Wibe A de Jong
The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes. Journal of chemical theory and computation 18 (2) (2022)
Wen-Jing Zhang, Maria Demireva, JungSoo Kim, Wibe A de Jong, Peter B Armentrout
Reactions of U+ with H2, D2, and HD Studied by Guided Ion Beam Tandem Mass Spectrometry and Theory. The journal of physical chemistry. A 125 (36) (2021)
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska, Jeff Daily, Wibe A de Jong, Thom H Dunning, Niranjan Govind, Robert J Harrison, Murat Keçeli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M Richard, T P Straatsma, Peter V Sushko, Edward F Valeev, Marat Valiev, Hubertus J J van Dam, Jonathan M Waldrop, David B Williams-Young, Chao Yang, Marcin Zalewski, Theresa L Windus
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape. Chemical reviews 121 (8) (2021)
Mekena Metcalf, Nicholas P Bauman, Karol Kowalski, Wibe A de Jong
Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach. Journal of chemical theory and computation 16 (10) (2020)
Edoardo Apra, Eric J Bylaska, Wibe A de Jong, Niranjan Govind, Karol Kowalski, T P Straatsma, Marat Valiev, H J J van Dam, Yuri Alexeev, J Anchell, V Anisimov, F W Aquino, R Atta-Fynn, Jochen Autschbach, Nicholas P Bauman, J C Becca, D E Bernholdt, K Bhaskaran-Nair, S Bogatko, P Borowski, J Boschen, J Brabec, A Bruner, E Cauët, Y Chen, Gennady N Chuev, Christopher J Cramer, J Daily, M J O Deegan, Thom H Dunning, Michel Dupuis, K G Dyall, G I Fann, S A Fischer, A Fonari, H Früchtl, Soumen Ghosh, J Garza, N Gawande, Soumen Ghosh, K Glaesemann, Andreas W Götz, Jeff R Hammond, Volkhard Helms, E D Hermes, K Hirao, So Hirata, M Jacquelin, Lasse Jensen, B G Johnson, Hannes Jónsson, R A Kendall, M Klemm, Rika Kobayashi, V Konkov, S Krishnamoorthy, M Krishnan, Z Lin, R D Lins, R J Littlefield, Andrew James Logsdail, Kenneth Lopata, W Ma, A V Marenich, Jorge M Del Campo, Daniel Mejía-Rodríguez, J E Moore, J M Mullin, Takahito Nakajima, D R Nascimento, J A Nichols, P J Nichols, J Nieplocha, A Otero-de-la-Roza, B Palmer, Ajay Panyala, Teerapong Pirojsirikul, Bo Peng, Roberto Peverati, J Pittner, L Pollack, Ryan M Richard, P Sadayappan, George C Schatz, W A Shelton, D W Silverstein, D M A Smith, Thereza A Soares, Duo Song, Marcel Swart, H L Taylor, G S Thomas, V Tipparaju, Donald G Truhlar, K Tsemekhman, T Van Voorhis, Á Vázquez-Mayagoitia, Prakash Verma, O Villa, A Vishnu, K D Vogiatzis, Dunyou Wang, J H Weare, Mark J Williamson, T L Windus, K Woliński, A T Wong, Qin Wu, C Yang, Q Yu, M Zacharias, Zhiyong Zhang, Yan Zhao, R J Harrison
NWChem: Past, present, and future. The Journal of chemical physics 152 (18) (2020)
Miroslav Urbanek, Daan Camps, Roel Van Beeumen, Wibe A de Jong
Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion. Journal of chemical theory and computation 16 (9) (2020)
Yu-Hang Tang, Wibe A de Jong
Prediction of atomization energy using graph kernel and active learning. The Journal of chemical physics 150 (4) (2019)
Konstantinos D Vogiatzis, Dongxia Ma, Jeppe Olsen, Soumen Ghosh, Wibe A de Jong
Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations. The Journal of chemical physics 147 (18) (2018)
Tyler Y Takeshita, Wibe A de Jong, Daniel Neuhauser, Roi Baer, Eran Rabani
Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory. Journal of chemical theory and computation 13 (10) (2017)
Rebecca J Abergel, Wibe A de Jong, Gauthier J-P Deblonde, Phuong D Dau, Ilya Captain, Teresa M Eaton, Jiwen Jian, Michael J van Stipdonk, Jonathan K Martens, Giel Berden, Jos Oomens, John K Gibson
Cleaving Off Uranyl Oxygens through Chelation: A Mechanistic Study in the Gas Phase. Inorganic chemistry 56 (21) (2017)
Marcus D Hanwell, Wibe A de Jong, Christopher J Harris
Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application. Journal of cheminformatics 9 (1) (2017)
John K Gibson, Wibe A de Jong, Phuong D Dau, Yu Gong
Heptavalent Actinide Tetroxides NpO4- and PuO4-: Oxidation of Pu(V) to Pu(VII) by Adding an Electron to PuO4. The journal of physical chemistry. A 121 (47) (2017)
Wibe A de Jong, Phuong D Dau, Richard E Wilson, Joaquim Marçalo, Michael J Van Stipdonk, Theodore A Corcovilos, Giel Berden, Jonathan K Martens, Jos Oomens, John K Gibson
Revealing Disparate Chemistries of Protactinium and Uranium. Synthesis of the Molecular Uranium Tetroxide Anion, UO4. Inorganic chemistry 56 (6) (2017)
Raymond Atta-Fynn, Eric J Bylaska, Wibe A de Jong
Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions. The journal of physical chemistry. A 120 (51) (2016)