Laura Galazzo, Stefan Maste, Bikramjit Sharma, Van Anh Tran, Tim Pongratz, Markus Teucher, Dominik Marx, Frank Neese, Stefan M Kast, Enrica Bordignon. Origin of the pH Dependency of EPR Parameters: The Case of a Protonatable Nitroxide in Aqueous Solution. J. Phys. Chem. Lett. 2025, 16, 8141–8149 (Equal Contribution as First Author).
Shota Tsuru, Bikramjit Sharma, Christof Hättig, Dominik Marx. Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water. Angew. Chem. International Edition 2025, 137, e202416058 (Equal Contribution as First Author).
Bikramjit Sharma*, Philipp Schienbein, Harald Forbert, Dominik Marx. Theoretical Terahertz Spectroscopy of Free Radical Solutes in Solution: An EPR Spin Probe in Water. Phys. Chem. Chem. Phys. 2024, 26, 27879–27890 (Cover page article).
Stefan Maste, Bikramjit Sharma, Tim Pongratz, Bastian Grabe, Wolf Hiller, Markus Beck Erlach, Werner Kremer, Hans Robert Kalbitzer, Dominik Marx. Stefan M. Kast. The Accuracy Limit of Chemical Shift Predictions for Species in Aqueous Solution. Phys. Chem. Chem. Phys. 2024, 26, 6386-6395.
Van Anh Tran, Markus Teucher, Laura Galazzo, Bikramjit Sharma, Tim Pongratz, Stefan M Kast, Dominik Marx, Enrica Bordignon, Alexander Schnegg, Frank Neese. Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus Theory. J. Phys. Chem. A, 2023, 127, 6447–6466. (Equal Contribution as First Author).
Shota Tsuru, Bikramjit Sharma, Dominik Marx, Christof Hättig, Structural Sampling and Solvation Models for the Simulation of Electronic Spectra: Pyrazine as a Case Study. J. Chem. Theory Comput., 2023, 19, 2291–2303.
Bikramjit Sharma, Van Anh Tran, Tim Pongratz, Laura Galazzo , Irina Zhurko, Enrica Bordignon, Stefan M. Kast, Frank Neese, Dominik Marx. A Joint Venture of AbInitio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water. J. Chem. Theory Comput., 2021, 17, 6366–6386 (Cover page article).
Shota Tsuru, Bikramjit Sharma, Masanari Nagasaka, Christof Hättig. Solvent Effects in the Ultraviolet and X-ray Absorption Spectra of Pyridazine in Aqueous Solution. J. Phys. Chem. A, 2021, 125, 7198-7206.
Alexander A. Auer, Van Anh Tran, Bikramjit Sharma, Georgi L. Stoychev, Dominik Marx, Frank Neese. A Case Study of Density Functional Theory and Domain-based Local Pair Natural Orbital Coupled Cluster for Vibrational Effects on EPR Hyperfine Coupling Constants: Vibrational Perturbation Theory versus Ab Initio Molecular Dynamics. Mol. Phys., 2020, 118:19-20, e1797916.
Bikramjit Sharma, Amalendu Chandra. Dynamics of Water in the Solvation Shell of an Iodate Ion: A Born–Oppenheimer Molecular Dynamics Study. J. Phys. Chem. B, 2020, 124, 2618–2631.
Astha Gupta, Shivansh Nigam, Ilesha Avasthi, Bikramjit Sharma, Bushra Ateeq, Sandeep Verma. Caspase-3 Mediated Programmed Cell Death by a Gold-stabilised Peptide Carbene. Bioorg. Med. Chem. Lett., 2019, 29, 126672.
Bikramjit Sharma, Amalendu Chandra. Conformation-Induced Dynamical Heterogeneity of Water in the Solvation Shell of Zwitterionic γ-Aminobutyric Acid. J. Phys. Chem. B, 2019, 123, 7937–7946.
Bikramjit Sharma, Amalendu Chandra. Nature of Hydration Shells of a Polyoxy-anion with a Large Cationic Centre: The Case of Iodate Ion in Water. J. Comput. Chem., 2018, 39, 1226-1235.
Bikramjit Sharma, Amalendu Chandra. On the Issue of Closed versus Open Forms of Gamma-aminobutyric acid (GABA) in Water: Ab Initio Molecular Dynamics and Metadynamics Studies. J. Chem. Phys., 2018, 148, 194503.
Banshi Das, Bikramjit Sharma, Amalendu Chandra. Effects of tert-Butyl Alcohol on Water at the Liquid–Vapor Interface: Structurally Bulk-like but Dynamically Slow Interfacial Water. J. Phys. Chem. C, 2018, 122, 9374–9388.
Bikramjit Sharma, Amalendu Chandra. Born–Oppenheimer Molecular Dynamics Simulations of a Bromate Ion in Water Reveal Its Dual Kosmotropic and Chaotropic Behavior J. Phys. Chem. B, 2018, 122, 2090–2101.
Bikramjit Sharma, Amalendu Chandra. Ab Initio Molecular Dynamics Simulation of the Phosphate Ion in Water: Insights into Solvation Shell Structure, Dynamics, and Kosmotropic Activity. J. Phys. Chem. B 2017, 121, 10519–10529.
K. Vijaya Krishna, Subhadip Ghosh, Bikramjit Sharma, Leeju Singh, Saptarshi Mukherjee, Sandeep Verma. Fluorescent Biotin Analogues for Microstructure Patterning and Selective Protein Immobilization. Langmuir, 2015, 31, 12573–1257.