Publications
20. Avijit sen, Soumen Ghosh*. Understanding the Empirical Shifts Required for Quantitative Computation of X-Ray Spectroscopy. J. Phys. Chem. C 2024, DOI- 10.1021/acs.jpcc.4c01750. (accepted)
19. Soumen Ghosh*, Shaul Mukamel, Niranjan Govind. A Combined Wave Function and Density Functional Approach for K-Edge X-ray Absorption Near-Edge Spectroscopy: A Case Study of Hydrated First-Row Transition Metal Ions. J. Phys. Chem Lett. 2023, 14, 5203-5209.
18. Soumen Ghosh, Harsh Agarwal, Mirza Galib, Ba Tran, Mahalingam Balasubramanian, Nirala Singh, John L. Fulton and Niranjan Govind. Near-Quantitative Predictions of First-Shell Coordination Structure of Hydrated First-Row Transition Metal Ions Using K-Edge XANES. J. Phys. Chem. Lett. 2022, 13, 6323-6330. (First three authors contributed equally)
17. Soumen Ghosh* and Kalishankar Bhattacharyya. Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps. J. Phys. Chem. A 2022, 126, 1378-1385 . (Open access) (*Corresponding author) (Cover article)
17. Soumen Ghosh* and Kalishankar Bhattacharyya. Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps. J. Phys. Chem. A 2022, 126, 1378-1385 . (Open access) (*Corresponding author) (Cover article)
16. Ahmet Altun, Soumen Ghosh, Christoph Riplinger, Frank Neese, and Giovanni Bistoni. Addressing the System-Size Dependence of the Local Approximation Error in Coupled Cluster Calculations. J. Phys. Chem. A 2021, 125, 9932-9939. (Open access)
16. Ahmet Altun, Soumen Ghosh, Christoph Riplinger, Frank Neese, and Giovanni Bistoni. Addressing the System-Size Dependence of the Local Approximation Error in Coupled Cluster Calculations. J. Phys. Chem. A 2021, 125, 9932-9939. (Open access)
15. Soumen Ghosh, Frank Neese, Róbert Izsák, and Giovanni Bistoni. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many Body Expansion of the Local Coupled Cluster Energy. J. Chem. Theory Comput. 2021, 17, 3348-3359. (Story) (Open access)
15. Soumen Ghosh, Frank Neese, Róbert Izsák, and Giovanni Bistoni. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many Body Expansion of the Local Coupled Cluster Energy. J. Chem. Theory Comput. 2021, 17, 3348-3359. (Story) (Open access)
14. Soumen Ghosh, Achintya K. Dutta, Bernardo de Souza, Romain Berraud-Pache, and Róbert Izsák. A new density for transition properties within the similarity transformed equation of motion approach. Mol. Phys. 2020, 118, 19-20. (Special Issue of Molecular Physics in Honour of Jürgen Gauss) (Open access)
14. Soumen Ghosh, Achintya K. Dutta, Bernardo de Souza, Romain Berraud-Pache, and Róbert Izsák. A new density for transition properties within the similarity transformed equation of motion approach. Mol. Phys. 2020, 118, 19-20. (Special Issue of Molecular Physics in Honour of Jürgen Gauss) (Open access)
13. E. Aprà , E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Caü et, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, Soumen Ghosh, K. Glaesemann, A. W. Götz , J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. J´onsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero de la Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W.A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. V´azquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woli´nski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison. NWChem: Past, Present and Future. J. Chem. Phys. 2020, 152, 184102 .(pdf)
13. E. Aprà , E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Caü et, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, J. Garza, N. Gawande, Soumen Ghosh, K. Glaesemann, A. W. Götz , J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. J´onsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero de la Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W.A. Shelton, D. W. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. V´azquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woli´nski, A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, and R. J. Harrison. NWChem: Past, Present and Future. J. Chem. Phys. 2020, 152, 184102 .(pdf)
12. Soumen Ghosh, Jason C. Asher, Laura Gagliardi, Christopher J. Cramer, and Niranjan Govind. A Semiempirical Effective Hamiltonian Based Approach for Analyzing Excited State Wave Functions and Computing Excited State Absorption Spectra Using Real-Time Dynamics. J. Chem. Phys. 2019, 150, 104103 .
12. Soumen Ghosh, Jason C. Asher, Laura Gagliardi, Christopher J. Cramer, and Niranjan Govind. A Semiempirical Effective Hamiltonian Based Approach for Analyzing Excited State Wave Functions and Computing Excited State Absorption Spectra Using Real-Time Dynamics. J. Chem. Phys. 2019, 150, 104103 .
11. Pragya Verma, Ying Wang, Soumen Ghosh, Xiao He, and Donald G. Truhlar. Revised M11 Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties. J. Phys. Chem. A, 2019, 123, 2966-2990. (This article is part of the virtual issue:New Tools and Methods in Physical Chemistry Research)
11. Pragya Verma, Ying Wang, Soumen Ghosh, Xiao He, and Donald G. Truhlar. Revised M11 Exchange–Correlation Functional for Electronic Excitation Energies and Ground–State Properties. J. Phys. Chem. A, 2019, 123, 2966-2990. (This article is part of the virtual issue:New Tools and Methods in Physical Chemistry Research)
10. Soumen Ghosh, Pragya Verma, Christopher J. Cramer, Laura Gagliardi, and Donald G. Truhlar. Combining Wave Function Method With Density Functional Theory for Excited State. Chem. Rev. 2018 , 118, 6925-7362 .
10. Soumen Ghosh, Pragya Verma, Christopher J. Cramer, Laura Gagliardi, and Donald G. Truhlar. Combining Wave Function Method With Density Functional Theory for Excited State. Chem. Rev. 2018 , 118, 6925-7362 .
9. Lafe J. Purvis, Xingxian Gu, Soumen Ghosh, Zhuoran Zhang, Christopher J. Cramer, and Christopher J. Douglas. Synthesis and Characterization of Electron Deficient Asymmetrically Substituted Diarylindenotetracenes. J. Org. Chem. 2018, 83, 1828-1841.
9. Lafe J. Purvis, Xingxian Gu, Soumen Ghosh, Zhuoran Zhang, Christopher J. Cramer, and Christopher J. Douglas. Synthesis and Characterization of Electron Deficient Asymmetrically Substituted Diarylindenotetracenes. J. Org. Chem. 2018, 83, 1828-1841.
8. Soumen Ghosh, Amity Andersen, Laura Gagliardi, Christopher J. Cramer, and Niranjan Govind. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. J. Chem. Theory Comput. 2017, 13, 4410−4420. (Open access)
8. Soumen Ghosh, Amity Andersen, Laura Gagliardi, Christopher J. Cramer, and Niranjan Govind. Modeling Optical Spectra of Large Organic Systems using Real-Time Propagation of Semiempirical Effective Hamiltonians. J. Chem. Theory Comput. 2017, 13, 4410−4420. (Open access)
7. Soumen Ghosh, Christopher J. Cramer, Donald G. Truhlar, and Laura Gagliardi. Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems. Chem. Sci. 2017, 8, 2741-2750. (This article is part of the themed collection: Celebrating Excellence in Research: 100 Women of Chemistry) (Open access)
7. Soumen Ghosh, Christopher J. Cramer, Donald G. Truhlar, and Laura Gagliardi. Generalized-Active-Space Pair-Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems. Chem. Sci. 2017, 8, 2741-2750. (This article is part of the themed collection: Celebrating Excellence in Research: 100 Women of Chemistry) (Open access)
6. William A. Ogden, Soumen Ghosh, Matthew J. Bruzek, Kathryn A. McGarry, Luke Balhorn, Victor Young, Jr., Lafe J. Purvis, Sarah E. Wegwerth, Zhuoran Zhang, Nicholas A. Serratore, Christopher J. Cramer, Laura Gagliardi, and Christopher J. Douglas. Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives. Cryst. Growth Des. 2017, 17, 643-658.
6. William A. Ogden, Soumen Ghosh, Matthew J. Bruzek, Kathryn A. McGarry, Luke Balhorn, Victor Young, Jr., Lafe J. Purvis, Sarah E. Wegwerth, Zhuoran Zhang, Nicholas A. Serratore, Christopher J. Cramer, Laura Gagliardi, and Christopher J. Douglas. Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives. Cryst. Growth Des. 2017, 17, 643-658.
5. Davood Taherinia, Christopher E. Smith, Soumen Ghosh, Samuel O. Odoh, Luke Balhorn, Laura Gagliardi, Christopher J. Cramer, and C. Daniel Frisbie. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling. ACS Nano, 2016, 10, 4372–4383.
5. Davood Taherinia, Christopher E. Smith, Soumen Ghosh, Samuel O. Odoh, Luke Balhorn, Laura Gagliardi, Christopher J. Cramer, and C. Daniel Frisbie. Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling. ACS Nano, 2016, 10, 4372–4383.
4. Chad E. Hoyer, Soumen Ghosh, Donald G. Truhlar, and Laura Gagliardi. Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation. J. Phys. Chem. Lett. 2016, 7, 586-591.
4. Chad E. Hoyer, Soumen Ghosh, Donald G. Truhlar, and Laura Gagliardi. Multiconfiguration Pair-Density Functional Theory is as Acccurate as CASPT2 for Electronic Excitation. J. Phys. Chem. Lett. 2016, 7, 586-591.
3. Christopher E. Smith, Samuel O. Odoh, Soumen Ghosh, Laura Gagliardi, Christopher J. Cramer, and C. Daniel Frisbie. Length Dependent Transport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. J. Am. Chem. Soc. 2015, 137, 15732-15741.
3. Christopher E. Smith, Samuel O. Odoh, Soumen Ghosh, Laura Gagliardi, Christopher J. Cramer, and C. Daniel Frisbie. Length Dependent Transport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires. J. Am. Chem. Soc. 2015, 137, 15732-15741.
2. Soumen Ghosh, Andrew L. Sonnenberger, Chad E. Hoyer, Donald G. Truhlar, and Laura Gagliardi. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. J. Chem. Theory Comput. 2015, 11, 3643-3649.
2. Soumen Ghosh, Andrew L. Sonnenberger, Chad E. Hoyer, Donald G. Truhlar, and Laura Gagliardi. Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. J. Chem. Theory Comput. 2015, 11, 3643-3649.
1. Soumen Ghosh, Saurabh K. Singh, Subrata Tewary, and Gopalan Rajaraman. Enhancing the Double Exchange Interaction in a Mixed Valence {VII-VIII} Pair: A Theoretical Perspective. Dalton Trans. 2013, 42, 16490-16493. (Open access)
1. Soumen Ghosh, Saurabh K. Singh, Subrata Tewary, and Gopalan Rajaraman. Enhancing the Double Exchange Interaction in a Mixed Valence {VII-VIII} Pair: A Theoretical Perspective. Dalton Trans. 2013, 42, 16490-16493. (Open access)
