Assistant Professor212 (a), HUB BuildingEmail: soumeng[at]iiti.ac.in Phone: +91 0731 660 xxxx Group Website |  |
Research Interests
Research of my group focuses in the area of theoretical and computational chemistry. We develop, implement and apply novel quantum mechanical and classical methods to study complex chemical problems. Methods developed in our group are applied to study:
1. Valence and core-level spectroscopy
2. Photochemistry in gas and condensed phase
3. Noncovalent interactions
4. Electron transfer processes in electronic materials
Selected Publications
1. 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.
2. 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 . (Cover article)
3. 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.
4. 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.
5. 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.