Redox-Responsive Molecular Systems and Materials.
Sign Up to like & getrecommendations! Published in 2017 at "Advanced materials"
DOI: 10.1002/adma.201603888
Abstract: Redox reactions can alter the electronic, optical, and magnetic properties of molecules and their ensembles by adding or removing electrons. Here, the developments made over the past 10 years using molecular events are discussed, such… read more here.
Keywords: molecular systems; redox responsive; systems materials; responsive molecular ... See more keywords
Designing Dynamical Molecular Systems with the PEN Toolbox
Sign Up to like & getrecommendations! Published in 2020 at "New Generation Computing"
DOI: 10.1007/s00354-020-00089-w
Abstract: This tutorial paper focuses on the design, simulation, and optimization of polymerase–exonuclease–nickase (PEN) toolbox systems. The PEN toolbox is a molecular programming framework that relies on the interaction between DNA molecules and enzymes to produce… read more here.
Keywords: molecular systems; systems pen; pen toolbox; designing dynamical ... See more keywords
Molecular modeling and simulation of some efficient charge transfer materials using density functional theory
Sign Up to like & getrecommendations! Published in 2020 at "Materials today communications"
DOI: 10.1016/j.mtcomm.2019.100788
Abstract: Abstract Molecular simulation based on Density Functional Theory was performed on the three donor-bridge-acceptor molecular systems. We choose Tetracyanoquinodimethane (TCNQ) molecule as an electron acceptor and three different molecules namely, Pentacene, Coronene and Diphenylpentacene as… read more here.
Keywords: density functional; molecular systems; simulation; functional theory ... See more keywords
Molecular systems with open boundaries: Theory and simulation
Sign Up to like & getrecommendations! Published in 2017 at "Physics Reports"
DOI: 10.1016/j.physrep.2017.05.007
Abstract: Typical experimental setups for molecular systems must deal with a certain coupling to the external environment, that is, the system is open and exchanges mass, momentum, and energy with its surroundings. Instead, standard molecular simulations… read more here.
Keywords: molecular systems; boundaries theory; open boundaries; simulation ... See more keywords
Gold Nanoparticle-Based Photo-Cross-Linking Strategy for Cellular Target Identification of Supercomplex Molecular Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.1c04652
Abstract: Cellular target identification plays an essential role in innovative drug development and pharmacological mechanism elucidation. However, very few practical experimental methodologies have been developed for identifying target proteins for supercomplex molecular systems such as biologically… read more here.
Keywords: cellular target; supercomplex molecular; molecular systems; cross ... See more keywords
Efficient Monte Carlo Sampling for Molecular Systems Using Continuous Normalizing Flow.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01047
Abstract: Monte Carlo molecular simulation is a powerful computational method for simulating molecular behavior. It generates samples of the possible states of molecular systems. To generate a sample efficiently, it is advantageous to avoid suggesting extremely… read more here.
Keywords: monte carlo; method; continuous normalizing; monte ... See more keywords
Integrated Multiscale Multilevel Approach to Open Shell Molecular Systems
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00805
Abstract: We present a novel multiscale approach to study the electronic structure of open shell molecular systems embedded in an external environment. The method is based on the coupling of multilevel Hartree–Fock (MLHF) and Density Functional… read more here.
Keywords: open shell; molecular systems; shell molecular; integrated multiscale ... See more keywords
Application of the ChIMES Force Field to Nonreactive Molecular Systems: Water at Ambient Conditions.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00831
Abstract: We demonstrate development of the Chebyshev Interaction Model for Efficient Simulation (ChIMES) for molecular systems through application to water under ambient conditions (298 K, 1 g/cm3). These models, which are comprised of linear combinations of… read more here.
Keywords: molecular systems; ambient conditions; application chimes; chimes force ... See more keywords
Programming Molecular Systems To Emulate a Learning Spiking Neuron
Sign Up to like & getrecommendations! Published in 2022 at "ACS Synthetic Biology"
DOI: 10.1021/acssynbio.1c00625
Abstract: Hebbian theory seeks to explain how the neurons in the brain adapt to stimuli to enable learning. An interesting feature of Hebbian learning is that it is an unsupervised method and, as such, does not… read more here.
Keywords: emulate learning; molecular systems; programming molecular; learning spiking ... See more keywords
Magnetism in Ln molecular systems with 4f/valence-shell interplay (FV-magnetism).
Sign Up to like & getrecommendations! Published in 2019 at "Chemical communications"
DOI: 10.1039/c9cc06913e
Abstract: The hunt for high-performance single-molecule magnets (SMM) revealed that atomic and molecular lanthanide systems combining 4f-shell and valence magnetism (FV-magnetism) may show magnetic bistability up to unexpectedly high temperatures. Here we rationalize the stability of… read more here.
Keywords: magnetism magnetism; molecular systems; magnetism; valence ... See more keywords
Fine-tuning the diradical character of molecular systems via the heteroatom effect.
Sign Up to like & getrecommendations! Published in 2020 at "Chemical communications"
DOI: 10.1039/c9cc08538f
Abstract: Heteroatoms were introduced as a novel modification strategy for fine-tuning the diradical character of molecular systems. Both the diradical character and the singlet-triplet energy gaps of diketopyrrolopyrrole based phenoxyl diradicaloids decreased as the size of… read more here.
Keywords: fine tuning; molecular systems; tuning diradical; diradical character ... See more keywords