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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Publication count from the current CV; Google Scholar metrics last refreshed August 3, 2026.

14publications: 12 articles + 1 preprint + 1 in review

503citations

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Latest research

Manuscripts and Preprints

Manuscripts under review and current preprint records.

#142026In Review

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

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

Co-first Author

#132026arXiv

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

Titles link to publisher or DOI pages wherever available.

#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