Results 101 to 110 of about 93,580 (281)

Nanomaterial Integration at Liquid–Liquid Interfaces for Green Catalysis

Advanced Materials, EarlyView.
Functional nanomaterials assembled at liquid–liquid interfaces create dual‐role platforms serving as emulsion stabilizers and catalytic sites, offering enhanced reaction kinetics with improved catalyst recovery and recyclability. This review examines design strategies, structure‐performance relationships, and industrial implementation prospects of ...
Bokgi Seo, Jaewon Shin, Minkyoung Jang, Kyoungho Choi, Tengfei Pang, Fangrui Zhong, Jin Woong Kim   +6 more
wiley   +1 more source

SpaGrOW—A Derivative-Free Optimization Scheme for Intermolecular Force Field Parameters Based on Sparse Grid Methods

Entropy, 2013
Molecular modeling is an important subdomain in the field of computational modeling, regarding both scientific and industrial applications. This is because computer simulations on a molecular level are a virtuous instrument to study the impact of ...
Dirk Reith, Marco Hülsmann
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

An In silico analysis on the phosphorylation dependent structural and thermal stability of thermophilic proteins

Frontiers in Chemistry
In the present study the effect of phosphorylation on the structural stability and energy transfer in two structurally homologous thermophilic proteins, 1QMP and 1DZ3 were investigated.
Sermarajan Arunachalam, Ramachandran Gnanasekaran   +1 more
doaj   +1 more source

Theoretical and experimental investigations on the structure and vibrational spectra of 6-amino-3-methyl-1-phenyl-1H-pyrazolo-[3,4-b]pyridine-5-carboxylic acid and 6,7-dihydro-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile [PDF]

Journal of the Serbian Chemical Society, 2009
The solid phase FT-IR and FT-Raman spectra of 6-amino-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid (PYRPCA) and 6,7-dihydro-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile (PYRPCN) were recorded in the region 4000–400 ...
KHALED BAHGAT, NAZM AL-DEN JASEM, TALAAT EL-EMARY   +2 more
doaj  

A Reusable Polymeric Sensor Based on Green‐Synthesized CQDs@ZIF‐8 for the Rapid Detection of Nitro‐Explosive Picric Acid

Advanced Materials Interfaces, EarlyView.
This study presents the rational design and synthesis of a highly luminescent polymeric nanocomposite. Initially, highly fluorescent carbon quantum dots (CQDs) are synthesized via a facile hydrothermal method using citric acid and β‐alanine as precursors, followed by rigorous purification through centrifugation and filtration.
Yunus Emre Toprak, Soner Çubuk, Memet Vezir Kahraman   +2 more
wiley   +1 more source

The ordered and orientationally disordered crystalline phases of the flexible C4F8 molecule

, 1999
There is ample experimental evidence on the existence of several crystalline phases of C4F8, although they still have been not clearly identified.
Gamba, Z., Powell, B. M.
core   +1 more source

Mass Spectrometric Investigation of the Influence of Water Vapour and Oxygen on Gas‐Phase Reactions of Aluminium Acetylacetonate

Advanced Materials Interfaces, EarlyView.
The gas‐phase decomposition of Al(acac)3 is investigated under inert, oxygen, and water‐containing conditions. Water is found to promote selective ligand removal and suppress hydrocarbon formation, while oxygen induces faster, less selective decomposition pathways.
Ilyas Adaköy, Sebastian Grimm, Patrick Hemberger, Nina Gaiser, Thomas Bierkandt, Charlotte Rudolph, Christoph Horn, Niklas Tomasik, Burak Atakan   +8 more
wiley   +1 more source

From Strain to Pressure: Atomically Resolved Mechanisms of Stress Dissipation in Emissive, Elastically Deformable Molecular Crystals Under Ambient and High Pressure

Advanced Optical Materials, EarlyView.
Molecular crystals must withstand both isotropic and anisotropic stress to function in flexible optoelectronics and high‐pressure devices. In situ high‐pressure single‐crystal X‐ray diffraction coupled with DFT‐D computations reveal how an emissive molecular crystal with interdigitated packing bends elastically at ambient‐pressure and remains ...
Arif H. Dar, Vikram C. Joshi, Alexandra Longcake, Tamador Alkhidir, Ayat Al Nimer, Praveen B. Managutti, Shamraiz H. Talib, Jaime Viegas, Michael R. Probert, Changquan C. Sun, Sharmarke Mohamed   +10 more
wiley   +1 more source

Molecular dynamics simulation of the order-disorder phase transition in solid NaNO$_2$

, 2003
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations with the Gordon ...
A. Banerjee, A.J. Cohen, A.V. Fokin, C.G. Duan, C.M. Hartwig, Chun-Gang Duan, D. Liu, E. Clementi, G.A. Parker, H.M. Lu, H.M. Lu, H.M. Lu, H.M. Lu, J. Liu, J. Liu, J. Liu, J. Liu, J. R. Hardy, Jianjun Liu, K. Komatsu, K.D. Ehrhardt, L.L. Boyer, M. Parrinello, M. Sepliarsky, M. Waldman, M. Waldman, M.I. Kay, M.L. Klein, M.L. Klein, P. Ravindran, P.J. Edwardson, P.W. Fowler, P.W. Fowler, R. W. Smith, R.G. Gordon, R.M. Lynden-bell, S. Rick, S. Sawada, T. Gohda, T. Gohda, W. Kinase, W. N. Mei, Wei-Guo Yin, Y.S. Kim   +43 more
core   +1 more source