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Megan Simons & Devin A. Matthews. (2023) Transition-potential coupled cluster II: optimisation of the core orbital occupation number. Molecular Physics 121:11-12.
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Adam E. A. Fouda, Dimitris Koulentianos, Linda Young, Gilles Doumy & Phay J. Ho. (2023) Resonant double-core excitations with ultrafast, intense X-ray pulses. Molecular Physics 121:7-8.
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Sourav Dey, Sarai Dery Folkestad, Alexander C. Paul, Henrik Koch & Anna I. Krylov. (2024) Core-ionization spectrum of liquid water. Physical Chemistry Chemical Physics 26:3, pages 1845-1859.
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Lanhai He, Lukáš Tomaník, Sebastian Malerz, Florian Trinter, Sebastian Trippel, Michal Belina, Petr Slavíček, Bernd Winter & Jochen Küpper. (2023) Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water. The Journal of Physical Chemistry Letters 14:46, pages 10499-10508.
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Thomas Fransson & Lars G. M. Pettersson. (2023) Calibrating TDDFT Calculations of the X-ray Emission Spectrum of Liquid Water: The Effects of Hartree–Fock Exchange. Journal of Chemical Theory and Computation 19:20, pages 7333-7342.
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John M. Herbert, Ying Zhu, Bushra Alam & Avik Kumar Ojha. (2023) Time-Dependent Density Functional Theory for X-ray Absorption Spectra: Comparing the Real-Time Approach to Linear Response. Journal of Chemical Theory and Computation 19:19, pages 6745-6760.
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Nayanthara K. Jayadev, Wojciech Skomorowski & Anna I. Krylov. (2023) Molecular-Orbital Framework of Two-Electron Processes: Application to Auger and Intermolecular Coulomb Decay. The Journal of Physical Chemistry Letters 14:38, pages 8612-8619.
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Avdhoot Datar, Saisrinivas Gudivada & Devin A. Matthews. (2023) Ab Initio Investigation of Intramolecular Charge Transfer States in DMABN by Calculation of Excited State X-ray Absorption Spectra. The Journal of Physical Chemistry A 127:21, pages 4643-4649.
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Dávid Mester & Mihály Kállay. (2023) Reduced-Cost Second-Order Algebraic-Diagrammatic Construction Method for Core Excitations. Journal of Chemical Theory and Computation 19:10, pages 2850-2862.
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Eva Muchova, Daniel Hollas, David M. P. Holland, Camila Bacellar, Ludmila Leroy, Thomas R. Barillot, Luca Longetti, Marcello Coreno, Monica de Simone, Cesare Grazioli, Majed Chergui & Rebecca A. Ingle. (2023) Jahn–Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene. Physical Chemistry Chemical Physics 25:9, pages 6733-6745.
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Nayanthara K. Jayadev, Anthuan Ferino-Pérez, Florian Matz, Anna I. Krylov & Thomas-C. Jagau. (2023) The Auger spectrum of benzene. The Journal of Chemical Physics 158:6.
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Irene Ferrari, Alessandro Motta, Robertino Zanoni, Francesca Anna Scaramuzzo, Francesco Amato, Enrique A. Dalchiele & Andrea Giacomo Marrani. (2023) Understanding the nature of graphene oxide functional groups by modulation of the electrochemical reduction: A combined experimental and theoretical approach. Carbon 203, pages 29-38.
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Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà & Niranjan Govind. (2022)
Basis Set Selection for Molecular Core-Level
GW
Calculations
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Rakesh Pant, Santosh Ranga, Arnab Bachhar & Achintya Kumar Dutta. (2022) Pair Natural Orbital Equation-of-Motion Coupled-Cluster Method for Core Binding Energies: Theory, Implementation, and Benchmark. Journal of Chemical Theory and Computation 18:8, pages 4660-4673.
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Megan Simons & Devin A. Matthews. (2022) Accurate Core-Excited States via Inclusion of Core Triple Excitations in Similarity-Transformed Equation-of-Motion Theory. Journal of Chemical Theory and Computation 18:6, pages 3759-3765.
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Xuechen Zheng, Chaoqun Zhang, Zheqi Jin, Stephen H. Southworth & Lan Cheng. (2022) Benchmark relativistic delta-coupled-cluster calculations of K-edge core-ionization energies of third-row elements. Physical Chemistry Chemical Physics 24:22, pages 13587-13596.
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Florian Matz & Thomas-C. Jagau. (2022) Molecular Auger decay rates from complex-variable coupled-cluster theory. The Journal of Chemical Physics 156:11.
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Josefine H. Andersen, Kaushik D. Nanda, Anna I. Krylov & Sonia Coriani. (2022) Probing Molecular Chirality of Ground and Electronically Excited States in the UV–vis and X-ray Regimes: An EOM-CCSD Study. Journal of Chemical Theory and Computation 18:3, pages 1748-1764.
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Jin Qian, Ethan J. Crumlin & David Prendergast. (2022) Efficient basis sets for core-excited states motivated by Slater's rules. Physical Chemistry Chemical Physics 24:4, pages 2243-2250.
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Santosh Ranga & Achintya Kumar Dutta. (2021) A Core–Valence Separated Similarity Transformed EOM-CCSD Method for Core-Excitation Spectra. Journal of Chemical Theory and Computation 17:12, pages 7428-7446.
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Nicholas A. Besley. (2021) Modeling of the spectroscopy of core electrons with density functional theory. WIREs Computational Molecular Science 11:6.
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Peter Reinholdt, Marta L. Vidal, Jacob Kongsted, Marcella Iannuzzi, Sonia Coriani & Michael Odelius. (2021)
Nitrogen
K
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. The Journal of Physical Chemistry Letters 12:36, pages 8865-8871.
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Debarati Bhattacharya, K. R. Shamasundar & Agapi Emmanouilidou. (2021) Potential Energy Curves of Molecular Nitrogen for Singly and Doubly Ionized States with Core and Valence Holes. The Journal of Physical Chemistry A 125:36, pages 7778-7787.
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Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrinceIIIIII, Robert A. DiStasioJr.Jr., Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. GoddardIIIIII, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee WoodcockIIIIII, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert & Anna I. Krylov. (2021) Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics 155:8.
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Nicholas A. Besley. (2021) Density Functional Theory Calculations of Core–Electron Binding Energies at the K-Edge of Heavier Elements. Journal of Chemical Theory and Computation 17:6, pages 3644-3651.
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Loïc Halbert, Marta L. Vidal, Avijit Shee, Sonia Coriani & André Severo Pereira Gomes. (2021) Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian. Journal of Chemical Theory and Computation 17:6, pages 3583-3598.
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Maximilien A. Ambroise, Andreas Dreuw & Frank Jensen. (2021) Probing Basis Set Requirements for Calculating Core Ionization and Core Excitation Spectra Using Correlated Wave Function Methods. Journal of Chemical Theory and Computation 17:5, pages 2832-2842.
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Benedikt P Klein, Samuel J Hall & Reinhard J Maurer. (2021) The nuts and bolts of core-hole constrained ab initio simulation for K-shell x-ray photoemission and absorption spectra. Journal of Physics: Condensed Matter 33:15, pages 154005.
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Thomas Fransson, Iulia E. Brumboiu, Marta L. Vidal, Patrick Norman, Sonia Coriani & Andreas Dreuw. (2021) XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions. Journal of Chemical Theory and Computation 17:3, pages 1618-1637.
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Shota Tsuru, Marta L. Vidal, Mátyás Pápai, Anna I. Krylov, Klaus B. Møller & Sonia Coriani. (2021) An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy. Structural Dynamics 8:2, pages 024101.
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Wojciech Skomorowski & Anna I. Krylov. (2021) Feshbach–Fano approach for calculation of Auger decay rates using equation-of-motion coupled-cluster wave functions. II. Numerical examples and benchmarks. The Journal of Chemical Physics 154:8.
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Nicholas P. Bauman, Hongbin Liu, Eric J. Bylaska, Sriram Krishnamoorthy, Guang Hao Low, Christopher E. Granade, Nathan Wiebe, Nathan A. Baker, Bo Peng, Martin Roetteler, Matthias Troyer & Karol Kowalski. (2020) Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States. Journal of Chemical Theory and Computation 17:1, pages 201-210.
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Marta L. Vidal, Michael Epshtein, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Stephen R. Leone, Anna I. Krylov & Sonia Coriani. (2020) Interplay of Open-Shell Spin-Coupling and Jahn–Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy. The Journal of Physical Chemistry A 124:46, pages 9532-9541.
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Kaushik D. Nanda & Anna I. Krylov. (2020) Cherry-picking resolvents: A general strategy for convergent coupled-cluster damped response calculations of core-level spectra. The Journal of Chemical Physics 153:14, pages 141104.
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Scott M. Garner & Eric Neuscamman. (2020) A variational Monte Carlo approach for core excitations. The Journal of Chemical Physics 153:14, pages 144108.
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Marta L. Vidal, Pavel Pokhilko, Anna I. Krylov & Sonia Coriani. (2020) Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra. The Journal of Physical Chemistry Letters 11:19, pages 8314-8321.
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Michael F. Herbst & Thomas Fransson. (2020) Quantifying the error of the core–valence separation approximation. The Journal of Chemical Physics 153:5.
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Kaushik D. Nanda & Anna I. Krylov. (2020) A simple molecular orbital picture of RIXS distilled from many-body damped response theory. The Journal of Chemical Physics 152:24.
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L. Kjellsson, K. D. Nanda, J.-E. Rubensson, G. Doumy, S. H. Southworth, P. J. Ho, A. M. March, A. Al Haddad, Y. Kumagai, M.-F. Tu, R. D. Schaller, T. Debnath, M. S. Bin Mohd Yusof, C. Arnold, W. F. Schlotter, S. Moeller, G. Coslovich, J. D. Koralek, M. P. Minitti, M. L. Vidal, M. Simon, R. Santra, Z.-H. Loh, S. Coriani, A. I. Krylov & L. Young. (2020) Resonant Inelastic X-Ray Scattering Reveals Hidden Local Transitions of the Aqueous OH Radical. Physical Review Letters 124:23.
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