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The Journal of Chemical Physics|February 2, 2022
Modeling energy transfer and absorption spectra in layered metal-organic frameworks based on a Frenkel-Holstein HamiltonianDavid Dell'Angelo, Mohammad R Momeni, Shaina Pearson, et al.
Physical Chemistry Chemical Physics : PCCP|October 17, 2022
Correction: Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sitesMohammad R Momeni, Zeyu Zhang, David Dell'Angelo, et al.
The Journal of Chemical Physics|April 1, 2024
DL_POLY Quantum 2.0: A modular general-purpose software for advanced path integral simulationsNathan London, Dil K Limbu, Mohammad R Momeni, et al.
The Journal of Physical Chemistry. A|February 28, 2019
Quasi-Diabatic Propagation Scheme for Direct Simulation of Proton-Coupled Electron Transfer ReactionArkajit Mandal, Juan S Sandoval C, Farnaz A Shakib, et al.
Accounts of Chemical Research|September 12, 2025
Two-Dimensional Electrically Conductive Metal-Organic Frameworks: Insights and Guidelines from TheoryShogo Nakaza, Yuliang Shi, Zeyu Zhang, et al.
ACS Applied Materials & Interfaces|May 20, 2021
Metal-to-Semiconductor Transition in Two-Dimensional Metal-Organic Frameworks: An Ab Initio Dynamics PerspectiveZeyu Zhang, David Dell'Angelo, Mohammad R Momeni, et al.
The Journal of Chemical Physics|December 15, 2025
Diagonal Born-Oppenheimer corrections in condensed-phase ring polymer surface hoppingDil K Limbu, Sandip Bhusal, Diana M Castañeda-Bagatella, et al.
Journal of Chemical Information and Modeling|October 9, 2023
Effects of Defects and Presence of Open-Metal Sites on the Structure and Dynamics of Water in Hydrophobic Zeolitic Imidazolate FrameworksYuliang Shi, Dil K Limbu, Zeyu Zhang, et al.
The Journal of Physical Chemistry. A|April 29, 2025
DL_POLY Quantum 2.1: A Suite of Real-Time Path Integral Methods for the Simulation of Dynamical Properties and Vibrational SpectraNathan London, Dil K Limbu, Md Omar Faruque, et al.
ACS Applied Materials & Interfaces|February 7, 2023
In Silico High-Throughput Design and Prediction of Structural and Electronic Properties of Low-Dimensional Metal-Organic FrameworksZeyu Zhang, Dylan S Valente, Yuliang Shi, et al.
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