Results 81 to 90 of about 4,981 (238)

Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET. [PDF]

Pharmaceuticals (Basel), 2022
Flores-Holguín N, Frau J, Glossman-Mitnik D.   +2 more
europepmc   +1 more source

New Insights and Horizons from the Linear Response Function in Conceptual DFT

, 2019
An overview is given of our recent work on the linear response function (LRF) χrr′ and its congener, the softness kernel srr′, the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively.
Geerlings, Paul, Fias, Stijn, Stuyver, Thijs, Ayers, Paul, Balawender, Robert, De Proft, Frank   +5 more
openaire   +4 more sources

When Poor Exciton Dissociation Limits Photocurrents in Organic Solar Cells: Why Low Offset Non‐Fullerene Acceptor Blends Can't Be Efficient

Advanced Materials, EarlyView.
The energetic offset between the donor and the acceptor components in organic photoactive layers is central to the tradeoff between photovoltage and photocurrent losses. This Perspective covers the most important issues surrounding this topic in non‐fullerene acceptor blends, from the difficulty of accurately determining state energies and driving ...
Dieter Neher, Manasi Pranav
wiley   +1 more source

Density-based Reactivity Theory Applied to Excited States

AAPPS Bulletin
Excited states are essential to many chemical processes in photosynthesis, solar cells, light-emitting diodes, and so on, yet how to formulate, quantify, and predict physiochemical properties for excited states from the theoretical perspective is far ...
Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, Chunying Rong, Shubin Liu   +5 more
doaj   +1 more source

Organic Materials of Tomorrow: Horizons of Artificial Intelligence

Advanced Materials, EarlyView.
This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena, J. Terence Blaskovits, Kun‐Han Lin, Denis Andrienko   +3 more
wiley   +1 more source

Phase Engineering of Atomically Precise Nanoclusters (APNCs) of Gold and Beyond

Advanced Materials, EarlyView.
Engineering the structural phase of materials is of paramount importance for both fundamental research and practical applications. In this Review, we summarize the recent progress in controlling the phases of atomically precise nanoclusters (APNCs) of gold, silver and copper, as well as bimetallic systems. The phase‐enabled material properties of APNCs
Yitong Wang, Avirup Sardar, Weijie Ji, Zhongyu Liu, Rongchao Jin   +4 more
wiley   +1 more source

Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT

Journal of Chemistry, 2013
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT.
Jorge Ignacio Martínez-Araya, Guillermo Salgado-Morán, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Trions as Fundamental Species in Chemically Doped Polymer Semiconductors

Advanced Materials, EarlyView.
This work shows that exciton–charge carrier coupling in doped polymer semiconductors gives rise to multi‐particle states, including trions—quasiparticles consisting of two holes and one electron under p‐doping—and bound exciton‐hole pairs, as identified through spectroscopic and theoretical analysis.
Hongmo Li, Henry J. Kantrow, David A. Valverde‐Chávez, Meghan McNeil, Arianna Magni, Mohammad Balooch Qarai, Jude Kpare, Jaden Cramlet, Qiao He, Félix Thouin, Zhihao Feng, Yadong Zhang, Andrew Comstock, Stephen Barlow, Jason Azoulay, Seung Soon Jang, Renaud Demadrille, Martin Heeney, Seth Marder, Nicholas J. Hestand, Alberto Salleo, Frank C. Spano, Carlos Silva‐Acuña, Natalie Stingelin   +23 more
wiley   +1 more source

Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate

Computation
In the search to cover the urgent need to combat infectious diseases, natural products have gained attention in recent years. The caespitate molecule, isolated from the plant Helichrysum caespititium of the Asteraceae family, is used in traditional ...
Andrea Moreno-Ceballos, María Eugenia Castro, Norma A. Caballero, Liliana Mammino, Francisco J. Melendez   +4 more
doaj   +1 more source

Unveiling Exsolution‐Induced Giant Electronic and Magnetic Property Changes in Non‐Stoichiometric Titanate Perovskite Thin Films

Advanced Materials, EarlyView.
A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim, June Ho Lee, Yaolong Xing, Dongchang Kim, Haeseong Jeong, Mongjun Jeong, Manuel Valvidares, Stuart S. P. Parkin, Sang Ho Oh, Donghwa Lee, Hyojin Yoon, Hyeon Han   +11 more
wiley   +1 more source