Soumen Ghosh (L Gagliardi, Laura Gagliardi)

ResearcherID Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 181

Top Venues

Journal of the American Chemical Society

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

Lei Wang, Andrea Darù, Bhavnesh Jangid, Jie-Hao Chen, Ningxin Jiang, Shrayesh N Patel, Soumen Ghosh, John S Anderson
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework. Journal of the American Chemical Society (2024)
Valay Agarawal, Daniel S King, Matthew R Hermes, Soumen Ghosh
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems. Journal of chemical theory and computation 20 (11) (2024)
Ali H Alawadhi, Saumil P Chheda, Gautam D Stroscio, Zichao Rong, Daria Kurandina, Ha L Nguyen, Nakul Rampal, Zhiling Zheng, Soumen Ghosh, Omar M Yaghi
Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal-Organic Frameworks. Journal of the American Chemical Society 146 (3) (2024)
Bhavnesh Jangid, Matthew R Hermes, Soumen Ghosh
Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method. The journal of physical chemistry letters 15 (22) (2024)
Ruhee D'Cunha, Matthew Otten, Matthew R Hermes, Soumen Ghosh, Stephen K Gray
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry. Journal of chemical theory and computation (2024)
Daniel S King, Fei Wang, James B Gerken, Carlo Alberto Gaggioli, Ilia A Guizei, Yeon Jung Kim, Shannon S Stahl, Soumen Ghosh
Divergent Bimetallic Mechanisms in Copper(II)-Mediated C-C, N-N, and O-O Oxidative Coupling Reactions. Journal of the American Chemical Society 146 (5) (2024)
Ruhee D'Cunha, Matthew Otten, Matthew R Hermes, Soumen Ghosh, Stephen K Gray
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry. Journal of chemical theory and computation 20 (8) (2024)
Špela Kunstelj, Andrea Darù, Arturo Sauza-de la Vega, Gautam D Stroscio, Emma Edwards, Ry Papadopoulos, Soumen Ghosh, Anna Wuttig
Competitive Valerate Binding Enables RuO 2 -Mediated Butene Electrosynthesis in Water. Journal of the American Chemical Society (2024)
Valay Agarawal, Daniel S King, Matthew R Hermes, Soumen Ghosh
Automatic State Interaction with Large Localized Active Spaces for Multimetallic Systems. Journal of chemical theory and computation (2024)
Abhishek Mitra, Ruhee D'Cunha, Qiaohong Wang, Matthew R Hermes, Yuri Alexeev, Stephen K Gray, Matthew Otten, Soumen Ghosh
The Localized Active Space Method with Unitary Selective Coupled Cluster. Journal of chemical theory and computation (2024)
Ningxin Jiang, Andrea Darù, Špela Kunstelj, Jenny G Vitillo, Maia E Czaikowski, Alexander S Filatov, Anna Wuttig, Soumen Ghosh, John S Anderson
Catalytic, Spectroscopic, and Theoretical Studies of Fe 4 S 4 -Based Coordination Polymers as Heterogenous Coupled Proton-Electron Transfer Mediators for Electrocatalysis. Journal of the American Chemical Society (2024)
Paul B Calio, Matthew R Hermes, Jie J Bao, Ignacio Fdez Galván, Roland Lindh, Donald G Truhlar, Soumen Ghosh
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The journal of physical chemistry. A 128 (9) (2024)
Jacob J Wardzala, Daniel S King, Lawal Ogunfowora, Brett M Savoie, Soumen Ghosh
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations. ACS central science 10 (4) (2024)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. Journal of chemical theory and computation (2024)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory. Journal of chemical theory and computation 20 (9) (2024)
Paul B Calio, Matthew R Hermes, Jie J Bao, Ignacio Fdez Galván, Roland Lindh, Donald G Truhlar, Soumen Ghosh
Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory. The journal of physical chemistry. A (2024)
Bhavnesh Jangid, Matthew R Hermes, Soumen Ghosh
Core Binding Energy Calculations: A Scalable Approach with the Quantum Embedding-Based Equation-of-Motion Coupled-Cluster Method. The journal of physical chemistry letters (2024)
Ningxin Jiang, Andrea Darù, Špela Kunstelj, Jenny G Vitillo, Maia E Czaikowski, Alexander S Filatov, Anna Wuttig, Soumen Ghosh, John S Anderson
Catalytic, Spectroscopic, and Theoretical Studies of Fe 4 S 4 -Based Coordination Polymers as Heterogenous Coupled Proton-Electron Transfer Mediators for Electrocatalysis. Journal of the American Chemical Society 146 (17) (2024)
Ruhee D'Cunha, Matthew Otten, Matthew R Hermes, Soumen Ghosh, Stephen K Gray
State Preparation in Quantum Algorithms for Fragment-Based Quantum Chemistry. Journal of chemical theory and computation 20 (8) (2024)
Špela Kunstelj, Andrea Darù, Arturo Sauza-de la Vega, Gautam D Stroscio, Emma Edwards, Ry Papadopoulos, Soumen Ghosh, Anna Wuttig
Competitive Valerate Binding Enables RuO 2 -Mediated Butene Electrosynthesis in Water. Journal of the American Chemical Society 146 (30) (2024)
Jacob J Wardzala, Daniel S King, Lawal Ogunfowora, Brett M Savoie, Soumen Ghosh
Organic Reactivity Made Easy and Accurate with Automated Multireference Calculations. ACS central science 10 (4) (2024)
Lei Wang, Andrea Darù, Bhavnesh Jangid, Jie-Hao Chen, Ningxin Jiang, Shrayesh N Patel, Soumen Ghosh, John S Anderson
Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework. Journal of the American Chemical Society 146 (17) (2024)
Daniel S King, Fei Wang, James B Gerken, Carlo Alberto Gaggioli, Ilia A Guizei, Yeon Jung Kim, Shannon S Stahl, Soumen Ghosh
Divergent Bimetallic Mechanisms in Copper(II)-Mediated C-C, N-N, and O-O Oxidative Coupling Reactions. Journal of the American Chemical Society (2024)
Ali H Alawadhi, Saumil P Chheda, Gautam D Stroscio, Zichao Rong, Daria Kurandina, Ha L Nguyen, Nakul Rampal, Zhiling Zheng, Soumen Ghosh, Omar M Yaghi
Harvesting Water from Air with High-Capacity, Stable Furan-Based Metal-Organic Frameworks. Journal of the American Chemical Society (2024)
Laura Löbbert, Saumil Chheda, Jian Zheng, Navneet Khetrapal, Julian Schmid, Ruixue Zhao, Carlo Alberto Gaggioli, Donald M Camaioni, Ricardo Bermejo-Deval, Oliver Y Gutiérrez, Yue Liu, J Ilja Siepmann, Matthew Neurock, Soumen Ghosh, Johannes A Lercher
Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes. Journal of the American Chemical Society 145 (2) (2023)
Matthew R Hennefarth, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Linearized Pair-Density Functional Theory. Journal of chemical theory and computation (2023)
Laura Löbbert, Saumil Chheda, Jian Zheng, Navneet Khetrapal, Julian Schmid, Ruixue Zhao, Carlo Alberto Gaggioli, Donald M Camaioni, Ricardo Bermejo-Deval, Oliver Y Gutiérrez, Yue Liu, J Ilja Siepmann, Matthew Neurock, Soumen Ghosh, Johannes A Lercher
Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes. Journal of the American Chemical Society 145 (2) (2023)
Debmalya Ray, Meagan S Oakley, Arup Sarkar, Xiaojing Bai, Soumen Ghosh
Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes. Inorganic chemistry 62 (4) (2023)
Nikita Hanikel, Daria Kurandina, Saumil Chheda, Zhiling Zheng, Zichao Rong, S Ephraim Neumann, Joachim Sauer, J Ilja Siepmann, Soumen Ghosh, Omar M Yaghi
MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting. ACS central science 9 (3) (2023)
Katherine E McCullough, Daniel S King, Saumil P Chheda, Magali S Ferrandon, Timothy A Goetjen, Zoha H Syed, Trent R Graham, Nancy M Washton, Omar K Farha, Soumen Ghosh, Massimiliano Delferro
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design. ACS central science 9 (2) (2023)
Arup Sarkar, Soumen Ghosh
Multiconfiguration Pair-Density Functional Theory for Vertical Excitation Energies in Actinide Molecules. The journal of physical chemistry. A (2023)
Daniel S King, Donald G Truhlar, Soumen Ghosh
Variational Active Space Selection with Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation (2023)
Giovanni Li Manni, Ignacio Fdez Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I Bokarev, Ria Broer, Roberto Cacciari, Paul B Calio, Rebecca K Carlson, Rafael C Couto, Luis Cerdán, Liviu F Chibotaru, Nicholas F Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G Delcey, Luca De Vico, Werner Dobrautz, Sijia S Dong, Rulin Feng, Nicolas Ferré, Michael Filatov Gulak, Soumen Ghosh, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R Hennefarth, Matthew R Hermes, Chad E Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S Kaliakin, Marjan Khamesian, Daniel S King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst Dennis Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C D Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M Sand, Igor Schapiro, Thais R Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K Staab, Tjerk P Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voß, Oskar Weser, Dihua Wu, Xuchun Yang, David R Yarkony, Chen Zhou, J Patrick Zobel, Roland Lindh
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry. Journal of chemical theory and computation (2023)
Abhishek Mitra, Matthew R Hermes, Soumen Ghosh
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation (2023)
Debmalya Ray, Meagan S Oakley, Arup Sarkar, Xiaojing Bai, Soumen Ghosh
Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes. Inorganic chemistry 62 (4) (2023)
Shreya Verma, Abhishek Mitra, Yu Jin, Soumi Haldar, Christian Vorwerk, Matthew R Hermes, Giulia Galli, Soumen Ghosh
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding. The journal of physical chemistry letters (2023)
Katherine E McCullough, Daniel S King, Saumil P Chheda, Magali S Ferrandon, Timothy A Goetjen, Zoha H Syed, Trent R Graham, Nancy M Washton, Omar K Farha, Soumen Ghosh, Massimiliano Delferro
High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic-Framework-Supported Catalyst Design. ACS central science 9 (2) (2023)
Soumi Haldar, Abhishek Mitra, Matthew R Hermes, Soumen Ghosh
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory. The journal of physical chemistry letters (2023)
Arup Sarkar, Matthew R Hermes, Christopher J Cramer, John S Anderson, Soumen Ghosh
Understanding Antiferromagnetic and Ligand Field Effects on Spin Crossover in a Triple-Decker Dimeric Cr(II) Complex. Journal of the American Chemical Society (2023)
Laura Löbbert, Saumil Chheda, Jian Zheng, Navneet Khetrapal, Julian Schmid, Ruixue Zhao, Carlo Alberto Gaggioli, Donald M Camaioni, Ricardo Bermejo-Deval, Oliver Y Gutiérrez, Yue Liu, J Ilja Siepmann, Matthew Neurock, Soumen Ghosh, Johannes A Lercher
Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes. Journal of the American Chemical Society (2023)
Benjamin Yeh, Saumil Chheda, Steven D Prinslow, Adam S Hoffman, Jiyun Hong, Jorge E Perez-Aguilar, Simon R Bare, Connie C Lu, Soumen Ghosh, Aditya Bhan
Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis. Journal of the American Chemical Society 145 (6) (2023)
Soumi Haldar, Abhishek Mitra, Matthew R Hermes, Soumen Ghosh
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory. The journal of physical chemistry letters 14 (18) (2023)
Lei Wang, Arup Sarkar, Garrett L Grocke, Daniel William Laorenza, Baorui Cheng, Andrew Ritchhart, Alexander S Filatov, Shrayesh N Patel, Soumen Ghosh, John S Anderson
Broad Electronic Modulation of Two-Dimensional Metal-Organic Frameworks over Four Distinct Redox States. Journal of the American Chemical Society (2023)
Debmalya Ray, Meagan S Oakley, Arup Sarkar, Xiaojing Bai, Soumen Ghosh
Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes. Inorganic chemistry 62 (4) (2023)
Jenny G Vitillo, Madhuresh K Choudhary, Matthew C Simons, Soumen Ghosh, Aditya Bhan
Mechanism of Benzene Hydroxylation on Tri-Iron Oxo-Centered Cluster-Based Metal-Organic Frameworks. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (48) (2023)
Laura Löbbert, Saumil Chheda, Jian Zheng, Navneet Khetrapal, Julian Schmid, Ruixue Zhao, Carlo Alberto Gaggioli, Donald M Camaioni, Ricardo Bermejo-Deval, Oliver Y Gutiérrez, Yue Liu, J Ilja Siepmann, Matthew Neurock, Soumen Ghosh, Johannes A Lercher
Influence of 1-Butene Adsorption on the Dimerization Activity of Single Metal Cations on UiO-66 Nodes. Journal of the American Chemical Society 145 (2) (2023)
Zhiling Zheng, Ali H Alawadhi, Saumil P Chheda, S Ephraim Neumann, Nakul Rampal, Shengchao Liu, Ha L Nguyen, Yen-Hsu Lin, Zichao Rong, J Ilja Siepmann, Soumen Ghosh, Anima Anandkumar, Christian Borgs, Jennifer T Chayes, Omar M Yaghi
Shaping the Water-Harvesting Behavior of Metal-Organic Frameworks Aided by Fine-Tuned GPT Models. Journal of the American Chemical Society (2023)
Aleksandr O Lykhin, Moritz K A Baumgarten, Donald G Truhlar, Soumen Ghosh
Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. The journal of physical chemistry. A (2023)
Matthew R Hennefarth, Daniel S King, Soumen Ghosh
Linearized Pair-Density Functional Theory for Vertical Excitation Energies. Journal of chemical theory and computation (2023)
Debmalya Ray, Meagan S Oakley, Arup Sarkar, Xiaojing Bai, Soumen Ghosh
Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes. Inorganic chemistry (2023)
Benjamin Yeh, Saumil Chheda, Steven D Prinslow, Adam S Hoffman, Jiyun Hong, Jorge E Perez-Aguilar, Simon R Bare, Connie C Lu, Soumen Ghosh, Aditya Bhan
Structure and Site Evolution of Framework Ni Species in MIL-127 MOFs for Propylene Oligomerization Catalysis. Journal of the American Chemical Society (2023)
Aleksandr O Lykhin, Moritz K A Baumgarten, Donald G Truhlar, Soumen Ghosh
Dipole Moments and Transition Dipole Moments Calculated by Pair-Density Functional Theory with State Interaction. The journal of physical chemistry. A 127 (18) (2023)
Nikita Hanikel, Daria Kurandina, Saumil Chheda, Zhiling Zheng, Zichao Rong, S Ephraim Neumann, Joachim Sauer, J Ilja Siepmann, Soumen Ghosh, Omar M Yaghi
MOF Linker Extension Strategy for Enhanced Atmospheric Water Harvesting. ACS central science 9 (3) (2023)
Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D Stroscio, Arup Sarkar, Donald G Truhlar, Soumen Ghosh
Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits. JACS Au 2 (9) (2022)
Zoha H Syed, Mohammad Rasel Mian, Roshan Patel, Haomiao Xie, Zihan Pengmei, Zhihengyu Chen, Florencia A Son, Timothy A Goetjen, Alon Chapovetsky, Kira M Fahy, Fanrui Sha, Xingjie Wang, Selim Alayoglu, David M Kaphan, Karena W Chapman, Matthew Neurock, Soumen Ghosh, Massimiliano Delferro, Omar K Farha
Sulfated Zirconium Metal-Organic Frameworks as Well-Defined Supports for Enhancing Organometallic Catalysis. Journal of the American Chemical Society 144 (37) (2022)
Abhishek Mitra, Matthew R Hermes, Minsik Cho, Valay Agarawal, Soumen Ghosh
Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface. The journal of physical chemistry letters 13 (32) (2022)
Paul B Calio, Donald G Truhlar, Soumen Ghosh
Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (2) (2022)
Dihua Wu, Chen Zhou, Jie J Bao, Soumen Ghosh, Donald G Truhlar
Zero-Field Splitting Calculations by Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (4) (2022)
James T Moore, Michael J Dorantes, Zihan Pengmei, Timothy M Schwartz, Jacob Schaffner, Samantha L Apps, Carlo A Gaggioli, Ujjal Das, Soumen Ghosh, David A Blank, Connie C Lu
Light-Driven Hydrodefluorination of Electron-Rich Aryl Fluorides by an Anionic Rhodium-Gallium Photoredox Catalyst. Angewandte Chemie (International ed. in English) 61 (42) (2022)
Daniel S King, Matthew R Hermes, Donald G Truhlar, Soumen Ghosh
Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection. Journal of chemical theory and computation 18 (10) (2022)
Xingjie Wang, Kaikai Ma, Teffanie Goh, Mohammad Rasel Mian, Haomiao Xie, Haochuan Mao, Jiaxin Duan, Kent O Kirlikovali, Aaron E B S Stone, Debmalya Ray, Michael R Wasielewski, Soumen Ghosh, Omar K Farha
Photocatalytic Biocidal Coatings Featuring Zr 6 Ti 4 -Based Metal-Organic Frameworks. Journal of the American Chemical Society 144 (27) (2022)
Riddhish Pandharkar, Matthew R Hermes, Christopher J Cramer, Soumen Ghosh
Localized Active Space-State Interaction: a Multireference Method for Chemical Insight. Journal of chemical theory and computation 18 (11) (2022)
Teffanie Goh, Riddhish Pandharkar, Soumen Ghosh
Multireference Study of Optically Addressable Vanadium-Based Molecular Qubit Candidates. The journal of physical chemistry. A 126 (36) (2022)
Andrew M Wibowo-Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V Arbuznikov, Paul W Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T Daniel Crawford, Frank de Proft, John F Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Soumen Ghosh, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas I Gidopoulos, Peter M W Gill, Paola Gori-Giorgi, Andreas Görling, Timothy Gould, Stefan Grimme, Oleg V Gritsenko, Hans Jørgen Aagaard Jensen, Erin R Johnson, Robert O Jones, Martin Kaupp, Andreas M Köster, Leeor Kronik, Anna I Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T Maitra, Frank Neese, John P Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N Staroverov, Jianwei Sun, Erik I Tellgren, David J Tozer, Samuel B Trickey, Carsten A Ullrich, Alberto Vela, Giovanni Vignale, Tomasz Adam Wesołowski, Xin Xu, Weitao Yang
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical chemistry chemical physics : PCCP 24 (47) (2022)
Zhihengyu Chen, Gautam D Stroscio, Jian Liu, Zhiyong Lu, Joseph T Hupp, Soumen Ghosh, Karena W Chapman
Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal-Organic Frameworks. Journal of the American Chemical Society 145 (1) (2022)
Lei Wang, Robert J Papoular, Noah E Horwitz, Jiaze Xie, Arup Sarkar, Dario Campisi, Norman Zhao, Baorui Cheng, Garrett L Grocke, Tengzhou Ma, Alexander S Filatov, Soumen Ghosh, John S Anderson
Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers. Angewandte Chemie (International ed. in English) 61 (45) (2022)
Matthew Otten, Matthew R Hermes, Riddhish Pandharkar, Yuri Alexeev, Stephen K Gray, Soumen Ghosh
Localized Quantum Chemistry on Quantum Computers. Journal of chemical theory and computation (2022)
Zhihengyu Chen, Gautam D Stroscio, Jian Liu, Zhiyong Lu, Joseph T Hupp, Soumen Ghosh, Karena W Chapman
Node Distortion as a Tunable Mechanism for Negative Thermal Expansion in Metal-Organic Frameworks. Journal of the American Chemical Society (2022)
Soumen Ghosh
Six Months as Editor-in-Chief of JCTC : A Reflection. Journal of chemical theory and computation 18 (8) (2022)
Gautam D Stroscio, Chen Zhou, Donald G Truhlar, Soumen Ghosh
Multiconfiguration Pair-Density Functional Theory Calculations of Iron(II) Porphyrin: Effects of Hybrid Pair-Density Functionals and Expanded RAS and DMRG Active Spaces on Spin-State Orderings. The journal of physical chemistry. A 126 (24) (2022)
Prachi Sharma, Andrew J Jenkins, Giovanni Scalmani, Michael J Frisch, Donald G Truhlar, Soumen Ghosh, Xiaosong Li
Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 18 (5) (2022)
Ashley M Hastings, Debmalya Ray, Sylvia L Hanna, WooSeok Jeong, Zhijie Chen, Allen G Oliver, Soumen Ghosh, Omar K Farha, Amy E Hixon
Leveraging Nitrogen Linkages in the Formation of a Porous Thorium-Organic Nanotube Suitable for Iodine Capture. Inorganic chemistry 61 (25) (2022)
Cristina Puzzarini, Malgorzata Biczysko, Soumen Ghosh
A Tribute to Vincenzo Barone. The journal of physical chemistry. A 126 (49) (2022)
Riddhish Pandharkar, Matthew R Hermes, Christopher J Cramer, Donald G Truhlar, Soumen Ghosh
Localized Active Space Pair-Density Functional Theory. Journal of chemical theory and computation 17 (5) (2021)
Abhishek Mitra, Hung Q Pham, Riddhish Pandharkar, Matthew R Hermes, Soumen Ghosh
Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory. The journal of physical chemistry letters 12 (48) (2021)
Meagan S Oakley, Soumen Ghosh, Donald G Truhlar
Multiconfiguration Pair-Density Functional Theory for Transition Metal Silicide Bond Dissociation Energies, Bond Lengths, and State Orderings. Molecules (Basel, Switzerland) 26 (10) (2021)
Chen Zhou, Dihua Wu, Soumen Ghosh, Donald G Truhlar
Calculation of the Zeeman Effect for Transition-Metal Complexes by Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation 17 (8) (2021)
Aleksandr O Lykhin, Donald G Truhlar, Soumen Ghosh
Role of Triplet States in the Photodynamics of Aniline. Journal of the American Chemical Society 143 (15) (2021)
Sandra M Ciborowski, Abhishek Mitra, Rachel M Harris, Gaoxiang Liu, Prachi Sharma, Navneet Khetrapal, Moritz Blankenhorn, Soumen Ghosh, Kit H Bowen
Metal-Metal Bonding in Actinide Dimers: U2 and U2. Journal of the American Chemical Society 143 (41) (2021)
Shane S Galley, Scott A Pattenaude, Debmalya Ray, Carlo Alberto Gaggioli, Megan A Whitefoot, Yusen Qiao, Robert F Higgins, W L Nelson, Ryan Baumbach, Joseph M Sperling, Matthias Zeller, Tyler S Collins, Eric J Schelter, Soumen Ghosh, Thomas E Albrecht Schmitt, Suzanne C Bart
Using Redox-Active Ligands to Generate Actinide Ligand Radical Species. Inorganic chemistry 60 (20) (2021)
Maryline G Ferrier, Carlos A Valdez, Saurabh Kumar Singh, Saphon Hok, Debmalya Ray, Soumen Ghosh, John D Despotopulos
Unsaturated Sulfur Crown Ethers Can Extract Mercury(II) and Show Promise for Future Copernicium(II) Studies: A Combined Experimental and Computational Study. Inorganic chemistry 61 (2) (2021)
WooSeok Jeong, Carlo Alberto Gaggioli, Soumen Ghosh
Active Learning Configuration Interaction for Excited-State Calculations of Polycyclic Aromatic Hydrocarbons. Journal of chemical theory and computation (2021)
Daniel S King, Soumen Ghosh
A Ranked-Orbital Approach to Select Active Spaces for High-Throughput Multireference Computation. Journal of chemical theory and computation 17 (5) (2021)
Matthew C Simons, Steven D Prinslow, Melike Babucci, Adam S Hoffman, Jiyun Hong, Jenny G Vitillo, Simon R Bare, Bruce C Gates, Connie C Lu, Soumen Ghosh, Aditya Bhan
Beyond Radical Rebound: Methane Oxidation to Methanol Catalyzed by Iron Species in Metal-Organic Framework Nodes. Journal of the American Chemical Society 143 (31) (2021)
Keying Chen, Debmalya Ray, Michael E Ziebel, Carlo Alberto Gaggioli, Soumen Ghosh, Smaranda C Marinescu
Cu[Ni(2,3-pyrazinedithiolate)2] Metal-Organic Framework for Electrocatalytic Hydrogen Evolution. ACS applied materials & interfaces 13 (29) (2021)
Daniel S King, Donald G Truhlar, Soumen Ghosh
Machine-Learned Energy Functionals for Multiconfigurational Wave Functions. The journal of physical chemistry letters 12 (32) (2021)
Benjamin Yeh, Stephen P Vicchio, Saumil Chheda, Jian Zheng, Julian Schmid, Laura Löbbert, Ricardo Bermejo-Deval, Oliver Y Gutiérrez, Johannes A Lercher, Connie C Lu, Matthew Neurock, Rachel B Getman, Soumen Ghosh, Aditya Bhan
Site Densities, Rates, and Mechanism of Stable Ni/UiO-66 Ethylene Oligomerization Catalysts. Journal of the American Chemical Society 143 (48) (2021)
Nikita Hanikel, Xiaokun Pei, Saumil Chheda, Hao Lyu, WooSeok Jeong, Joachim Sauer, Soumen Ghosh, Omar M Yaghi
Evolution of water structures in metal-organic frameworks for improved atmospheric water harvesting. Science (New York, N.Y.) 374 (6566) (2021)
Dayou Zhang, Matthew R Hermes, Soumen Ghosh, Donald G Truhlar
Multiconfiguration Density-Coherence Functional Theory. Journal of chemical theory and computation 17 (5) (2021)
Bo Yang, Xin-Ping Wu, Soumen Ghosh, Donald G Truhlar
Importance of Lattice Constants in QM/MM Calculations on Metal-Organic Frameworks. The journal of physical chemistry. B 125 (22) (2021)
Jenny G Vitillo, Soumen Ghosh
Thermal Treatment Effect on CO and NO Adsorption on Fe(II) and Fe(III) Species in Fe3O-Based MIL-Type Metal-Organic Frameworks: A Density Functional Theory Study. Inorganic chemistry 60 (16) (2021)
Aleksandr O Lykhin, Donald G Truhlar, Soumen Ghosh
Dipole Moment Calculations Using Multiconfiguration Pair-Density Functional Theory and Hybrid Multiconfiguration Pair-Density Functional Theory. Journal of chemical theory and computation (2021)
Ryan A Hackler, Riddhish Pandharkar, Magali S Ferrandon, In Soo Kim, Nicolaas A Vermeulen, Leighanne C Gallington, Karena W Chapman, Omar K Farha, Christopher J Cramer, Joachim Sauer, Soumen Ghosh, Alex B F Martinson, Massimiliano Delferro
Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition. Journal of the American Chemical Society (2020)
Shane S Galley, Carlo Alberto Gaggioli, Matthias Zeller, Cristian Celis Barros, Thomas E Albrecht Schmitt, Soumen Ghosh, Suzanne C Bart
Evidence of Alpha Radiolysis in the Formation of a Californium Nitrate Complex. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (41) (2020)
Eva Vos, Thais R Scott, Jesús González-Vázquez, Inés Corral, Donald G Truhlar, Soumen Ghosh
Intrastrand Photolesion Formation in Thio-Substituted DNA: A Case Study Including Single-Reference and Multireference Methods. The journal of physical chemistry. A 124 (50) (2020)
Dong Yang, Carlo Alberto Gaggioli, Debmalya Ray, Melike Babucci, Soumen Ghosh, Bruce C Gates
Tuning Catalytic Sites on Zr6O8 Metal-Organic Framework Nodes via Ligand and Defect Chemistry Probed with tert-Butyl Alcohol Dehydration to Isobutylene. Journal of the American Chemical Society 142 (17) (2020)
Daniel H Ess, Soumen Ghosh, Sharon Hammes-Schiffer
Introduction: Computational Design of Catalysts from Molecules to Materials. Chemical reviews 119 (11) (2020)
Melissa Barona, Carlo Alberto Gaggioli, Soumen Ghosh, Randall Q Snurr
DFT Study on the Catalytic Activity of ALD-Grown Diiron Oxide Nanoclusters for Partial Oxidation of Methane to Methanol. The journal of physical chemistry. A 124 (8) (2020)
Jie J Bao, Chen Zhou, Zoltan Varga, Siriluk Kanchanakungwankul, Soumen Ghosh, Donald G Truhlar
Multi-state pair-density functional theory. Faraday discussions (2020)
Michael E Ziebel, Carlo Alberto Gaggioli, Ari B Turkiewicz, Won Ryu, Soumen Ghosh, Jeffrey R Long
Effects of Covalency on Anionic Redox Chemistry in Semiquinoid-Based Metal-Organic Frameworks. Journal of the American Chemical Society 142 (5) (2020)

Soumen Ghosh.css-eqlu8i{font-size:small;padding-left:4px;} (L Gagliardi, Laura Gagliardi)

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Soumen Ghosh (L Gagliardi, Laura Gagliardi)