Zobrazeno 1 - 10
of 433
pro vyhledávání: '"Ghosh, Tushar K"'
Biased enhanced sampling methods utilizing collective variables (CVs) are powerful tools for sampling conformational ensembles. Due to high intrinsic dimensions, efficiently generating conformational ensembles for complex systems requires enhanced sa
Externí odkaz:
http://arxiv.org/abs/2312.09404
Autor:
Haugland, Tor S., Philbin, John P., Ghosh, Tushar K., Chen, Ming, Koch, Henrik, Narang, Prineha
Molecular polaritons arise when molecules interact so strongly with light that they become entangled with each other. This light-matter hybridization alters the chemical and physical properties of the molecular system and allows chemical reactions to
Externí odkaz:
http://arxiv.org/abs/2307.14822
Autor:
Philbin, John P., Haugland, Tor S., Ghosh, Tushar K., Ronca, Enrico, Chen, Ming, Narang, Prineha, Koch, Henrik
Intermolecular van der Waals interactions are central to chemical and physical phenomena ranging from biomolecule binding to soft-matter phase transitions. However, there are currently very limited approaches to manipulate van der Waals interactions.
Externí odkaz:
http://arxiv.org/abs/2209.07956
Publikováno v:
J. Chem. Theory Comput. 2022, 18, 12, 7179-7192
Enhanced sampling methods are indispensable in computational physics and chemistry, where atomistic simulations cannot exhaustively sample the high-dimensional configuration space of dynamical systems due to the sampling problem. A class of such enha
Externí odkaz:
http://arxiv.org/abs/2207.14554
Publikováno v:
In Green Chemical Engineering September 2024 5(3):339-347
Publikováno v:
In Composites Part B November 2024 286
Autor:
Salih, Suhaib S., Shihab, Muayad A., Mohammed, Harith N., Kadhom, Mohammed, Albayati, Noor, Ghosh, Tushar K.
Publikováno v:
In Journal of Water Process Engineering March 2024 59
Publikováno v:
J. Phys. Chem. Lett. 2021, 12, 17, 4240-4246
Qualitatively incorrect results are obtained for the Mn dimer in density functional theory calculations using the generalized gradient approximation (GGA) and similar results are obtained from local density and meta-GGA functionals. The coupling is p
Externí odkaz:
http://arxiv.org/abs/2102.00890
Bistable shells can reversibly change between two stable configurations with very little energetic input. Understanding what governs the shape and snap-through criteria of these structures is crucial for designing devices that utilize instability for
Externí odkaz:
http://arxiv.org/abs/1804.03072
Autor:
Seelig, John-David, Wilson, Jason, Walton, Kyle L., Ghosh, Tushar K., Tompson, Robert V., Loyalka, Sudarshan K.
Publikováno v:
In Journal of Nuclear Materials 15 December 2022 572