| Information-driven inverse approach to disordered solids: Applications to amorphous silicon DK Limbu, R Atta-Fynn, DA Drabold, SR Elliott, P Biswas Physical Review Materials 2 (11), 115602, 2018 | 15 | 2018 |
| Structural properties of transition-metal clusters via force-biased Monte Carlo and ab initio calculations: A comparative study DK Limbu, R Atta-Fynn, DA Drabold, SR Elliott, P Biswas Physical Review B 96 (17), 174208, 2017 | 10 | 2017 |
| In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal–Organic Frameworks Z Zhang, DS Valente, Y Shi, DK Limbu, MR Momeni, FA Shakib ACS Applied Materials & Interfaces 15 (7), 9494–9507, 2023 | 9 | 2023 |
| Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals DK Limbu, SR Elliott, R Atta-Fynn, P Biswas Scientific Reports 10, 7742, 2020 | 9 | 2020 |
| Real-time dynamics and detailed balance in ring polymer surface hopping: The impact of frustrated hops DK Limbu, FA Shakib The Journal of Physical Chemistry Letters 14 (38), 8658-8666, 2023 | 6 | 2023 |
| Atomistic simulation of nearly defect-free models of amorphous silicon: An information-based approach DK Limbu, R Atta-Fynn, P Biswas MRS Advances 4 (2), 87-93, 2019 | 6 | 2019 |
| Ab initio density-functional studies of 13-atom Cu and Ag clusters DK Limbu, MU Madueke, R Atta-Fynn, DA Drabold, P Biswas Journal of Physics: Conference Series 1252 (1), 012009, 2019 | 5* | 2019 |
| Structure of transition metal clusters: A force-biased Monte Carlo approach DK Limbu, P Biswas Journal of Physics: Conference Series 921 (1), 012010, 2017 | 3 | 2017 |
| Water Induced Structural Transformations in Flexible Two-Dimensional Layered Conductive Metal–Organic Frameworks Y Shi, MR Momeni, YJ Chen, DK Limbu, Z Zhang, FA Shakib Chemistry of Materials 34 (17), 7730-7740, 2022 | 2 | 2022 |
| SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic dynamics simulations DK Limbu, FA Shakib Software Impacts 19, 100604, 2024 | 1 | 2024 |
| Ab initio hydrogen dynamics and the morphology of voids in amorphous silicon P Biswas, D Limbu physica status solidi (b) 258 (9), 2000494, 2021 | 1 | 2021 |
| DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulations N London, DK Limbu, MR Momeni, FA Shakib Journal of Chemical Physics 160, 132501, 2024 | | 2024 |
| Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate Frameworks Y Shi, DK Limbu, Z Zhang, MR Momeni, FA Shakib Journal of Chemical Information and Modeling 63 (22), 7097–7106, 2023 | | 2023 |
| Nanostructure variation in hydrogenated voids present amorphous silicon by small angle X-ray scattering: A computational study D Paudel, D Limbu, P Biswas Bulletin of the American Physical Society 67, 2022 | | 2022 |
| Atomistic molecular dynamics insights on water local structure and dynamics on different surfaces of zeolitic-imidazolate frameworks MR Momeni, DK Limbu, S Abdelhamid, S Pearson, FA Shakib | | 2021 |
| Data-Driven Approaches to Complex Materials: Applications to Amorphous Solids DK Limbu The University of Southern Mississippi, 2021 | | 2021 |
| Structural Properties of Amorphous Graphene: A Joint Monte Carlo and Particle-Swarm Approach BD Oli, DK Limbu, P Biswas | | 2018 |
| Efficient gradient-based Monte Carlo simulation of materials: Applications to amorphous Si and Fe and Ni clusters DK Limbu, P Biswas APS March Meeting Abstracts, 2017 | | 2017 |
Raymond Atta-FynnLos Alamos National LaboratoryVerified email at lanl.gov
