Results 61 to 70 of about 90,335 (298)

Collective excitations in liquid DMSO : FIR spectrum, Low frequency vibrational density of states and ultrafast dipolar solvation dynamics

, 2016
Valuable dynamical and structural information about neat liquid DMSO at ambient conditions can be obtained through study of low frequency vibrations in the far infrared (FIR), that is, terahertz regime.
Bagchi, Biman, Hazra, Milan
core   +1 more source

Transforming Cellulose Into Functional Three‐Dimensional Structures

Advanced Functional Materials, EarlyView.
Cellulose is promising for replacing synthetic polymers due to its excellent mechanical properties and low cost. This review highlights the recent advancements in transforming cellulose into functional 3D structures, including liquid gels and porous materials.
Xia Sun, Hao Sun, Penghui Zhu, Yonggang Wu, Anna Palmer, Feng Jiang   +5 more
wiley   +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

Proton-Coupled Electron Flow in Protein Redox Machines [PDF]

, 2010
Electron transfer (ET) reactions are fundamental steps in biological redox processes. Respiration is a case in point: at least 15 ET reactions are required to take reducing equivalents from NADH, deposit them in O_2, and generate the electrochemical ...
Dempsey, Jillian L., Gray, Harry B., Winkler, Jay R.   +2 more
core   +1 more source

Coarse-graining strategies in polymer solutions

, 2012
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to reproduce some ...
Addison, Akkermans, Akkermans, Akkermans, Andrea Pelissetto, Bates, Bolhuis, Bolhuis, Bolhuis, Caracciolo, Carbone, Carlo Pierleoni, Cavallo, Ciccotti, Clark, Clisby, Coluzza, Dautenhahn, Dijkstra, Flory, Fritz, Fuchs, Giuseppe D'Adamo, Grosberg, Gross, Hansen, Henderson, Likos, Louis, Louis, Louis, Louis, Milano, Murat, Mutch, Müller, Müller-Plathe, Pelissetto, Pelissetto, Pelissetto, Pierleoni, Pierleoni, Poon, Reith, Rossi, Sambriski, Schommers, Stillinger, Tuinier, Vettorel, Yan   +50 more
core   +1 more source

Inquiries into the Nature of Free Energy and Entropy in Respect to Biochemical Thermodynamics [PDF]

, 2000
Free energy and entropy are examined in detail from the standpoint of classical thermodynamics. The approach is logically based on the fact that thermodynamic work is mediated by thermal energy through the tendency for nonthermal energy to convert ...
Barnes, Barnes, Benedicks, Bent, Born, Carnot, Clausius, Clinton Stoner, Davies, de Broglie, de Broglie, Debye, Denbigh, d’Abro, Edsall, Edsall, Einstein, Eisenberg, Fecht, Glasstone, Greer, Grunwald, Gurney, Hildebrand, Hinshelwood, Kaganov, Kauzmann, Kauzmann, Klein, Klotz, Leffler, Lewis, Lumry, Maron, Masterton, McQuarrie, Mehra, Moore, Pitzer, Simon, Valentiner, van’t Hoff, Zemansky, Zemansky   +43 more
core   +4 more sources

Transducer Materials Mediated Deep Brain Stimulation in Neurological Disorders

Advanced Functional Materials, EarlyView.
This review discusses advanced transducer materials for improving deep brain stimulation (DBS) in neurological disorders. These materials respond to light, ultrasound, or magnetic fields, enabling precise, less invasive neuromodulation. Their stimulus‐responsive properties enhance neural control and adaptive therapy, paving the way for next‐generation ...
Di Zhao, Zhengyang Cao, Guangjun Zhong, Limin Shi, Junxia Xie, Jianhua Hao   +5 more
wiley   +1 more source

A Computational Workflow to Predict Biological Target Mutations: The Spike Glycoprotein Case Study

Molecules, 2023
The biological target identification process, a pivotal phase in the drug discovery workflow, becomes particularly challenging when mutations affect proteins’ mechanisms of action.
Pietro Cozzini, Federica Agosta, Greta Dolcetti, Alessandro Dal Palù   +3 more
doaj   +1 more source

Simulation of quantum zero-point effects in water using a frequency-dependent thermostat

, 2013
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point temperature ...
Fernández-Serra, M. V., Ganeshan, Sriram, Ramírez, Rafael   +2 more
core   +1 more source

Scaling of the dynamics of flexible Lennard-Jones chains. II. Effects of harmonic bonds [PDF]

, 1996
The previous paper [Veldhorst et al., J. Chem. Phys. 141, 054904 (2014)] demonstrated that the isomorph theory explains the scaling properties of a liquid of flexible chains consisting of ten Lennard-Jones particles connected by rigid bonds.
Veldhorst, Arno A., Dyre, Jeppe C., Schrøder, Thomas B.   +2 more
core   +5 more sources