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 cached July 18, 2026.

14publications: 11 articles + 2 preprints + 1 in review

491+citations

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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

#122026ChemRxiv

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

M. Sharma* and M. Sierka*

ChemRxiv (2026). Posted May 26, 2026; in review at The Journal of Physical Chemistry A.

Co-corresponding Author

Complete list

Peer-Reviewed Articles

Titles link to publisher or DOI pages wherever available.

#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.

#92025J. Phys. Chem. 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*

J. Phys. Chem. A 129, 39, 9062-9083 (2025).

Highly Viewed

#82024JCTC

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

M. Sharma, and M. Sierka*

J. Chem. Theo. Comput. 20, 21, 9592-9605 (2024).

#72023JCTC

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*

J. Chem. Theo. Comput. 19, 20, 6859-6890 (2023).

Highly Cited

#62023Adv. Optical Mater.

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*

Adv. Optical Mater. 2203070 (2023).

On Cover Top Viewed

#52022JCTC