Manuscripts, preprints, and journal articles

Publications

Research across machine-learned interatomic potentials, 2D materials, density functional theory, embedding methods, high-harmonic generation, crystallographic tools, and quantum chemistry software.

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Count of works listed below; Google Scholar metrics last refreshed August 3, 2026.

16listed works: 13 peer-reviewed articles (1 accepted) + 1 preprint + 2 in preparation

545citations

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Latest research

Manuscripts and Preprints

Manuscripts in preparation and current preprint records.

#162026In Preparation

One Host, Any Guest, Any Dimension: Quantum Embedding from Molecular to Crystalline Environments

M. Sharma and M. Sierka*

Manuscript in preparation (2026).

#152026In Preparation

Topotactical Control of Ordered-Disordered Pyrochlore Multi-metal Fluoride Frameworks

Rinya Rubu, Keshav Kumar, Suraj Haldar, Manas Sharma, Sudip Ghosh, Archna Sagdeo, Sheetal K. Jain, Ananth Govind Rajan, A. Sundaresan, and Premkumar Senguttuvan

Manuscript in preparation (2026).

Theory Lead

#142026arXiv

MLIP Studio: An Open Platform for Interactive Benchmarking and Atomistic Simulations Using Machine Learning Interatomic Potentials

M. Sharma*, S. Punnathanam, and A. G. Rajan*

arXiv:2607.07606 (2026). Submitted July 8, 2026.

Co-corresponding Author

Complete list

Peer-Reviewed Articles

Includes accepted articles; titles link to publisher or DOI pages wherever available.

#132026The Journal of Chemical Physics

Recent Developments in TURBOMOLE

Y. J. Franzke†, M. Sharma†, P. Bhasin, F. Bruder, U. Huniar, P. Komonvasee, M. Krstić, A. Nejad, A. Pausch, K. Sorathia, N. Sülzner, Ö. F. C. Tiska, A. Zhu, R. Zielke, C. Hättig*, C. Holzer*, M. Sierka*, D. P. Tew*, and F. Weigend

Accepted in The Journal of Chemical Physics (2026). † equal contribution with Yannick Franzke, whose name appears first in alphabetical order.

Accepted Co-first Author

#122026The Journal of Physical Chemistry A

PyFock: A Just-In-Time Compiled Gaussian Basis DFT Python Code for CPU and GPU Architectures

M. Sharma* and M. Sierka*

The Journal of Physical Chemistry A 130, 35, 7027–7046 (2026). DOI: 10.1021/acs.jpca.6c03727.

Co-corresponding Author Open Access

#112026Nano Letters

Direct Nanoscale Mapping of Band Alignment in Single-Layer Semiconducting Lateral Heterojunctions

C. Sahoo*, S. K. Chakraborty, A. Kousika, A. J. H. Jones, M. Sharma, T. S. Nielsen, Z. Jiang, I. A. Kolasseri, S. Das, M. D. Watson, C. Cacho, K. Watanabe, T. Taniguchi, Y. P. Chen, T. F. Heinz, A. G. Rajan, P. K. Sahoo*, S. Ulstrup*

Nano Letters 26, 15, 5178-5186 (2026). Published online April 13, 2026.

#102026Advanced Materials

Tailored Vapor Deposition Unlocks Large-Grain, Wafer-Scale Epitaxial Growth of 2D Magnetic CrCl3

V. Kumar, A. Jangid†, M. Sharma†, M. Verma, J. Pasyanthi, K. S. Kumar, P. Sharma, E. O. Chiglintsev, M. I. Panin, S. N. Punnathanam, A. I. Chernov, A. G. Rajan, A. Singh*

Advanced Materials 38, 34, e14405 (2026). † contributed equally.

Co-second Author and Theory Lead

#92025The Journal of Physical Chemistry A

Density Functional Theory for Molecular and Periodic Systems in TURBOMOLE: Theory, Implementation, and Applications

M. Sharma, Y. J. Franzke, C. Holzer, F. Pauly, and M. Sierka*

The Journal of Physical Chemistry A 129, 39, 9062-9083 (2025).

Highly Viewed Open Access

#82024Journal of Chemical Theory and Computation

Optical Gaps of Ionic Materials from GW/BSE-in-DFT and CC2-in-DFT

M. Sharma, and M. Sierka*

Journal of Chemical Theory and Computation 20, 21, 9592-9605 (2024).

Open Access

#72023Journal of Chemical Theory and Computation

TURBOMOLE: Today and Tomorrow

Y. J. Franzke, C. Holzer, J. H. Andersen, T. Begušić, F. Bruder, S. Coriani, F. Della Sala, E. Fabiano, D. A. Fedotov, S. Fürst, S. Gillhuber, R. Grotjahn, M. Kaupp, M. Kehry, M. Krstić, F. Mack, S. Majumdar, B. D. Nguyen, S. M. Parker, F. Pauly, A. Pausch, E. Perlt, G. S. Phun, A. Rajabi, D. Rappoport, B. Samal, T. Schrader, M. Sharma, E. Tapavicza, R. S. Treß, V. Voora, A. Wodyński, J. M. Yu, B. Zerulla, F. Furche*, C. Hättig*, M. Sierka*, D. P. Tew*, and F. Weigend*

Journal of Chemical Theory and Computation 19, 20, 6859-6890 (2023).

Highly Cited Open Access

#62023Advanced Optical Materials

Resonance Effect in Brunel Harmonic Generation in Thin Film Organic Semiconductors

W. Li, A. Saleh, M. Sharma, C. Huenecke, M. Sierka, M. Neuhaus, L. Hedewig, B. Bergues, M. Alharbi, H. ALQahtani, A. M. Azeer, S. Graefe, M. F. Kling, A. F. Alharbi, and Z. Wang*

Advanced Optical Materials 2203070 (2023).

On Cover Top Viewed Open Access

#52022Journal of Chemical Theory and Computation