Results 81 to 90 of about 37,778 (278)

A Machine Learning Based Intramolecular Potential for a Flexible Organic Molecule [PDF]

, 2019
One limitation of the accuracy of computational predictions of protein–ligand binding free energies is the fixed functional form of the intramolecular component of the molecular mechanics force fields.
Daniel Cole (5853623), Letif, Mones, Letif Mones (6306338), Gábor Csányi (6290703), Daniel, Cole, Gábor, Csányi   +5 more
core   +1 more source

The effects of three physical modifications on the structural and functional characteristics of soluble dietary fibers: comparison among ultrasound, ball milling and cold plasma treatments

Ultrasonics Sonochemistry
This work studied three physical modifications, including ultrasound (US), ball-milling (BM), and cold plasma (CP) on Flammulina velutipes soluble dietary fibres (FV-SDF) regarding the structural and functional properties. Interestingly, BM was indicated
Yijie Shi, Chengcheng Liu, Wenyue Li, Fenyi Min, Junwei Cao, Ruibo Cao, Mengqing Li, Xuebo Liu, Lijun Sun   +8 more
doaj   +1 more source

Fluorinated Deep Eutectic Gel Electrolytes with Simultaneously Enhanced Mechanical Strength and Ionic Conductivity for Solid‐State Lithium Metal Batteries

Advanced Materials, EarlyView.
The synergistic integration of rigid polyacrylamide (PAM) and flexible poly(N,N‐dimethylacrylamide) (PDMA) phases offers exceptional toughness to suppress lithium dendrites, simultaneously enhancing mechanical strength and ionic conductivity. ABSTRACT Gel polymer electrolytes for lithium‐metal batteries face an inherent trade‐off between mechanical ...
Hao Long, Yuhao Liang, Ting He, Xueming Chen, Zimo Huang, Hao Chen, Shanqing Zhang   +6 more
wiley   +1 more source

Dependence of Intramolecular Dissociative Electron Transfer Rates on Driving Force in Donor-Spacer-Acceptor Systems [PDF]

, 1998
The voltammetric reduction of a series of phenyl-substituted 4-benzoyloxy-1-methylcyclohexyl bromides has been investigated in DMF. The reduction leads to the cleavage of the C-Br bond.
MARAN, FLAVIO, ANTONELLO, SABRINA
core   +1 more source

The intramolecular stabilizing effects of O-benzoyl substituents as a driving force of the acid-promoted pyranoside-into-furanoside rearrangement

Beilstein Journal of Organic Chemistry
Furanoside derivatives are broadly present in the antigenic structures of pathogenic microorganisms and play a key role in their recognition by the host immune system.
Alexey G. Gerbst, Sofya P. Nikogosova, Darya A. Rastrepaeva, Dmitry A. Argunov, Vadim B. Krylov, Nikolay E. Nifantiev   +5 more
doaj   +1 more source

Low Resistance Interphase Formation at the PEO‐LiTFSI|LGPS Interface in Lithium Solid‐State Batteries

Advanced Materials Interfaces, EarlyView.
Interfacial charge transfer and low‐resistance interphase formation between PEO‐based polymer and Li10GeP2S12 solid electrolytes are investigated using multi‐electrode impedance spectroscopy and advanced analytical techniques such as XPS and ToF‐SIMS.
Ujjawal Sigar, Timo Weintraut, Sebastian L. Benz, Semih Engün, Sascha Kremer, Anja Henss, Felix H. Richter   +6 more
wiley   +1 more source

Insights into the Free-Energy Dependence of Intramolecular Dissociative Electron Transfers [PDF]

, 2016
To study the relationship between rate and driving force of intramolecular dissociative electron transfers, a series of donor−spacer−acceptor (D−Sp−A) systems has been devised and synthesized.
Marco Crisma (1522954), Ferdinando Taddei (2539687), Fernando Formaggio (1760632), Sabrina Antonello (1760038), Flavio Maran (1689781), Alessandro Moretto (1589635), Claudio Toniolo (1723621)   +6 more
core   +3 more sources

Understanding Interfacial Photoswitching Mechanisms in Atomically‐Thin TMD‐Spiropyran Hybrids

Advanced Materials Technologies, EarlyView.
Photochromic molecules can effectively modulate the optoelectronic properties of atomically thin transition metal dichalcogenide semiconductors. Spiropyran that switches its chemical configuration upon alternating UV and visible irradiation enables light‐programmable optoelectronic devices.
Sewon Park, Jaehoon Ji, Michael Brophy, John Audi, Jean Rouillon, Carlos Benitez‐Martin, Joakim Andréasson, Jeong Ho You, Jong Hyun Choi   +8 more
wiley   +1 more source

Structure-function correlation of intramolecular electron transfer in wild type and single-site mutated azurins [PDF]

, 1996
Intramolecular electron transfer (ET) between the Cys3-Cys26 radical ion (RSSR-) produced pulse radiolytically and the Cu(II) ion has been studied in four wild type and nine different single site mutants of the blue single-copper protein, azurin.
Ole Farver, Skoy, L.K., Pecht, I., Farver, O., Canters, G.W., Israel Pecht, Lars K. Skov, Gianfranco Gilardi, Gertie van Pouderoyen, Gerard W. Canters, Scot Wherland, Wherland, S., Gilardi, G., Pouderoyen, G. van   +13 more
core   +1 more source

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Structural Dynamics, 2017
Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of ...
Sergey V. Antipov, Swarnendu Bhattacharyya, Krystel El Hage, Zhen-Hao Xu, Markus Meuwly, Ursula Rothlisberger, Jiří Vaníček   +6 more
doaj   +1 more source