Publications

† Equal Contribution     * Corresponding Author 

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DL_POLY Quantum 2.1 Software: A suite of real-time path integral methods for the simulation of dynamical properties and vibrational spectra

N London, D K Limbu, M O Faruque, M R Momeni*, F A Shakib*

Submitted (2024)
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h-CMD: An efficient hybrid fast centroid and quasi-centroid molecular dynamics method for the simulation of vibrational spectra

D K Limbu, N London, M O Faruque, M R Momeni*

Journal of Chemical Physics 162, 014111 (2025)
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High-Throughput Screening, Crystal Structure Prediction, and Carrier Mobility Calculations of Organic Molecular Semiconductors as Hole Transport Layer Materials in Perovskite Solar Cells

M O Faruque, S Akter, D K Limbu, K V Kilway, Z Peng, M R Momeni*

Crystal Growth & Design, 24 (21), 8950–8960 (2024)
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DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations

N London†, D K Limbu†, M R Momeni*, F A Shakib*

Journal of Chemical Physics 160, 132501 (2024)
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SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic dynamics simulations

D K Limbu, F A Shakib*

Software Impacts, 19, 100604 (2024)
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Effects of Defects and Presence of Open-Metal Sites on the Structure and
Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks

Y Shi, D K Limbu, Z Zhang, M R Momeni, F A Shakib*

Journal of Chemical Information and Modeling, 63 (22), 7097–7106 (2023)
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Real-time dynamics and detailed balance in ring polymer surface hopping: The impact of frustrated hops

D K Limbu, F A Shakib*

The Journal of Physical Chemistry Letters, 14 (38), 8658-8666 (2023)
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In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks

Z Zhang, D S Valente, Y Shi, D K Limbu, M R Momeni, F A Shakib*

ACS Applied Materials & Interfaces, 15 (7), 9494–9507 (2022)
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Water Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks

Y Shi, M R Momeni, Y J Chen, D K Limbu, Z Zhang, F A Shakib*

Chemistry of Materials, 34 (17), 7730-7740 (2022)
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Ab initio hydrogen dynamics and the morphology of voids in amorphous silicon

P Biswas,* D K Limbu†

physica status solidi (b), 258 (9), 2000494 (2021)
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Disorder by design: A data-driven approach to amorphous semiconductors
without total-energy functionals

D K Limbu, S R Elliott, R Atta-Fynn, P Biswas*

Scientific Reports, 10, 7742 (2020)
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Ab initio density-functional studies of 13-atom Cu and Ag clusters

D K Limbu, M U Madueke, R Atta-Fynn, D A Drabold, P Biswas*

Journal of Physics: Conference Series, 1252 (1), 012009 (2019)
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Atomistic simulation of nearly defect-free models of amorphous silicon:
An information-based approach

D K Limbu,* R Atta-Fynn, P Biswas

MRS Advances, 4 (2), 87-93 (2019)
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Information-driven inverse approach to disordered solids: Applications to
amorphous silicon

D K Limbu, R Atta-Fynn, D A Drabold, S R Elliott, P Biswas*

Physical Review Materials, 2 (11), 115602 (2018)
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Structural properties of transition-metal clusters via force-biased
Monte Carlo and ab initio calculations: A comparative study

D K Limbu, P Biswas*

Physical Review B, 96 (17), 174208 (2017)
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Structure of transition metal clusters: A force-biased Monte Carlo approach

D K Limbu, P Biswas*

Journal of Physics: Conference Series, 921 (1), 012010 (2017)
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