A guide for the characterization of organic electrochemical transistors and channel materials
The organic electrochemical transistor (OECT) is one of the most versatile devices within the
bioelectronics toolbox, with its compatibility with aqueous media and the ability to transduce …
bioelectronics toolbox, with its compatibility with aqueous media and the ability to transduce …
Computational approaches for organic semiconductors: from chemical and physical understanding to predicting new materials
While a complete understanding of organic semiconductor (OSC) design principles remains
elusive, computational methods─ ranging from techniques based in classical and quantum …
elusive, computational methods─ ranging from techniques based in classical and quantum …
Modeling and simulations of polymers: a roadmap
TE Gartner III, A Jayaraman - Macromolecules, 2019 - ACS Publications
Molecular modeling and simulations are invaluable tools for the polymer science and
engineering community. These computational approaches enable predictions and provide …
engineering community. These computational approaches enable predictions and provide …
Automated topology builder version 3.0: Prediction of solvation free enthalpies in water and hexane
The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
The parametrization and validation of the OPLS3 force field for small molecules and proteins
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
are reported. Enhancements with respect to the previous version (OPLS2. 1) include the …
Controlling conformations of conjugated polymers and small molecules: The role of nonbonding interactions
The chemical variety present in the organic electronics literature has motivated us to
investigate potential nonbonding interactions often incorporated into conformational …
investigate potential nonbonding interactions often incorporated into conformational …
Conformational order in aggregates of conjugated polymers
With the abundant variety and increasing chemical complexity of conjugated polymers
proliferating the field of organic semiconductors, it has become increasingly important to …
proliferating the field of organic semiconductors, it has become increasingly important to …
QUBEKit: Automating the derivation of force field parameters from quantum mechanics
Modern molecular mechanics force fields are widely used for modeling the dynamics and
interactions of small organic molecules using libraries of transferable force field parameters …
interactions of small organic molecules using libraries of transferable force field parameters …
First-principles theoretical designing of planar non-fullerene small molecular acceptors for organic solar cells: manipulation of noncovalent interactions
Non-fullerene small molecular acceptors (NFSMAs) exhibit promising photovoltaic
performance; however, their electron mobilities are still relatively lower than those of …
performance; however, their electron mobilities are still relatively lower than those of …
Phytochemical Moieties From Indian Traditional Medicine for Targeting Dual Hotspots on SARS-CoV-2 Spike Protein: An Integrative in-silico Approach
V Umashankar, SH Deshpande, HV Hegde… - Frontiers in …, 2021 - frontiersin.org
SARS-CoV-2 infection across the world has led to immense turbulence in the treatment
modality, thus demanding a swift drug discovery process. Spike protein of SARS-CoV-2 …
modality, thus demanding a swift drug discovery process. Spike protein of SARS-CoV-2 …