Results 71 to 80 of about 37,778 (278)

Balancing Solvation and Intramolecular Interactions:  Toward a Consistent Generalized Born Force Field [PDF]

, 2016
The efficient and accurate characterization of solvent effects is a key element in the theoretical and computational study of biological problems. Implicit solvent models, particularly generalized Born (GB) continuum electrostatics, have emerged as an ...
Jianhan Chen (188309), Charles L. Brooks (61231), Wonpil Im (79057)   +2 more
core   +1 more source

Molecular Dynamics Study of the Green Solvent Polyethylene Glycol with Water Impurities

Molecules
Polyethylene glycol (PEG) is one of the environmentally benign solvent options for green chemistry. It readily absorbs water when exposed to the atmosphere.
Markus M. Hoffmann, Matthew D. Too, Nathaniel A. Paddock, Robin Horstmann, Sebastian Kloth, Michael Vogel, Gerd Buntkowsky   +6 more
doaj   +1 more source

Characterizations of Efficient Charge Transfer and Photoelectric Performance in the Cosensitization of Solar Cells

Applied Sciences, 2018
Dyes D35 and XY1 for solar cells have been investigated theoretically with the quantum chemistry method and visualized 3D cube representation. Some important information (such as absorption spectra, molecular orbitals, reorganization energy, chemical ...
Qian Liu, Xiaochen Lin, Lu Mi, Nan Gao, Peng Song, Fengcai Ma, Yuanzuo Li   +6 more
doaj   +1 more source

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

Identification of binding mechanisms in single molecule-DNA complexes [PDF]

, 2003
Eckel R, Ros R, Ros A, Wilking SD, Sewald N, Anselmetti D. Identification of binding mechanisms in single molecule-DNA complexes. Biophysical journal. 2003;85(3):1968-1973.Changes in the elastic properties of single deoxyribonucleic acid (DNA) molecules ...
Anselmetti, Dario, Wilking, Sven David, Ros, Robert, Eckel, Rainer, Sven David Wilking, Dario Anselmetti, Robert Ros, Wilking, S.D., Sewald, Norbert ; https://orcid.org/, Ra Ros, Ros, Alexandra, Sewald, Norbert, Rainer Eckel, Anselmetti, Dario ; https://orcid.org/, Y Norbert Sewald   +14 more
core   +2 more sources

Thermodynamics of oxazolidinone derivatives formation and amine regeneration during CO₂ capture: N-methylethanolamine vs ethanolamine

Sustainable Chemistry for Climate Action
Understanding the thermodynamics of CO₂ reactive amines is important for clarifying reaction pathways relevant to solvent regeneration and degradation in carbon capture.
Foroogh Salehi, Matthis Richter, Dzmitry H. Zaitsau, Karsten Müller, Masoud Mofarahi, Riko Siewert   +5 more
doaj   +1 more source

Ratiometric Mycotoxin Detection in Living Plants With Dual‐Emissive Nanosensors

Advanced Materials, EarlyView.
A minimally invasive microneedle patch integrates carbon dot‐embedded metal–organic frameworks as nanosensors to detect a key fungal toxin in living plants. The nanosensor produces a ratiometric fluorescence signal that enables early, non‐destructive diagnosis of fungal infection before visible symptoms, offering a new biomaterials‐based strategy for ...
Yuliang Li, Di Shen, Ziyang Huang, Suppanat Puangpathumanond, Calvin Thenarianto, Yue Zhao, Jolly Madathiparambil Saju, Rajani Sarojam, Dongmei Zhou, Tedrick Thomas Salim Lew   +9 more
wiley   +1 more source

Effect of hydrogen bonding and complexation with metal ions on the fluorescence of luotonin A [PDF]

, 2013
Fluorescence characteristics of a biologically active natural alkaloid, luotonin A (LuA), were studied by steady-state and time-resolved spectroscopic methods.
Biczók, László, Miskolczy, Zsombor
core   +1 more source

Linker‐Engineered Dimeric Acceptors Afford Efficient Organic Photocatalytic Hydrogen Evolution via Tailored Nanomorphology for Long‐Lived Charge Accumulation

Advanced Materials, EarlyView.
We developed a new series of monomeric (MY) and dimeric acceptors incorporating unfused (DY1) and fused (DY2) linkers, which establish a controlled self‐aggregation trend of MY > DY2 > DY1. The DY2‐based system yields a bulk‐heterojunction nanoparticle morphology that appears to balance phase separation and interfacial accessibility, consistent with ...
Jin‐Woo Lee, Cheng Sun, Yang Song, Guanru Dong, Keren Ai, Stanley Alfred Cazaly, Flurin Eisner, Bumjoon J. Kim, Zeinab Hamid, Iain McCulloch, Yun‐Hi Kim, James R. Durrant   +11 more
wiley   +1 more source

Intramolecular Noncovalent Force in Cyclic Amidines: Nonbonded Interaction between Carbon Atoms and Heteroatoms [PDF]

[eng] A set of four new cyclic amidines has been synthesized and characterized. A novel intramolecular noncovalent force between carbon atoms of the aromatic ring and heteroatoms of cyclic amidines has been demonstrated and established by X-ray ...
Qian, Xuhong, Li, Zhibin, Xu, Xiaoyong, Frontera Beccaria, Antonio   +3 more
core   +1 more source