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Grassmann time-evolving matrix product operators: An efficient numerical approach for fermionic path integral simulations.
J Chem Phys
October 2024
College of Physics and Electronic Engineering, and Center for Computational Sciences, Sichuan Normal University, Chengdu 610068, China.
Developing numerical exact solvers for open quantum systems is a challenging task due to the non-perturbative and non-Markovian nature when coupling to structured environments. The Feynman-Vernon influence functional approach is a powerful analytical tool to study the dynamics of open quantum systems. Numerical treatments of the influence functional including the quasi-adiabatic propagator technique and the tensor-network-based time-evolving matrix product operator method have proven to be efficient in studying open quantum systems with bosonic environments.
View Article and Find Full Text PDFExploring the Charge-Transport and Optical Characteristics of Organic Doublet Radicals: A Theoretical and Experimental Study with Photovoltaic Applications.
ACS Appl Mater Interfaces
August 2024
Department of Polymer Chemistry and Technology, Kaunas University of Technology, K. Barsausko St. 59, LT-50254 Kaunas, Lithuania.
Herein, we present a series of stable radicals containing a trityl carbon-centered radical moiety exhibiting interesting properties. The radicals demonstrate the most blue-shifted anti-Kasha doublet emission reported so far with high color purity (full width at half-maximum of 46 nm) and relatively high photoluminescence quantum yields of deoxygenated toluene solutions reaching 31%. The stable radicals demonstrate equilibrated bipolar charge transport with charge mobility values reaching 10 cm/V·s at high electric fields.
View Article and Find Full Text PDFElementary Reaction Steps That Precede or Follow a Unimolecular Reaction Step Can Obfuscate Interpretation of the Driving-Force Dependence to Its Rate Constant.
J Phys Chem A
May 2024
Department of Chemistry, University of California Irvine, Irvine, California 92697, United States.
Article Synopsis
- Assessing the validity of kinetic theories for unimolecular reactions is challenging when adjacent reaction steps heavily influence their rates.
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- Our reanalysis indicates that proton-transfer steps have a significant intrinsic free energy barrier, linked to nuclear reorganization, and these findings can also apply to inner-sphere electron-transfer reactions in fuel-forming processes.
Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set.
J Chem Inf Model
February 2024
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany.
The unique properties of lanthanoids and their diverse applications make them an indispensable part of modern research and industry. While the field has garnered attention, there remains a gap in available molecule data sets that facilitate both classical quantum chemistry calculations and the burgeoning field of machine learning in data science applications. This research addresses the need for a comprehensive data set that allows for a comparative analysis of various lanthanoids.
View Article and Find Full Text PDFA data-guided approach for the evaluation of zeolites for hydrogen storage with the aid of molecular simulations.
J Mol Model
January 2024
Department of Physical Sciences, Jaramogi Oginga Odinga University of Science and Technology, P.O Box 210, Bondo, 40601, Kenya.
Context: This study employs a data-guided approach to evaluate zeolites for hydrogen storage, utilizing molecular simulations. The development of efficient and practical hydrogen storage materials is crucial for advancing clean energy technologies. Zeolites have shown promise as potential candidates due to their unique porous structure and tunable properties.
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