Results 121 to 130 of about 170,778 (310)

On the Friction and Wear Mechanisms of Electrified Steel Contacts in CO2: Unveiling the Role of Carbon‐Rich Tribofilms Under Dry Sliding Conditions

Advanced Materials Interfaces, EarlyView.
This study investigates friction and wear of AISI 52100 steel under dry sliding in CO2, air, and N2 atmospheres, with and without contact electrification. CO2 forms a stable carbon‐rich tribofilm that reduces friction by ∼30% and wear by ∼85%. High‐resolution TEM, EELS, and molecular dynamics reveal pressure‐dependent lubrication mechanisms, showing ...
Julio A. Cao‐Romero‐Gallegos, Seungjoo Lee, Cagatay Yelkarasi, Leonardo I. Farfan‐Cabrera, Ryuichi Okamoto, Hitoshi Washizu, Ali Erdemir   +6 more
wiley   +1 more source

Models for the calculation of peptide vibrational spectra

, 2007
Die vorliegende Arbeit behandelt die Entwicklung und Überprüfung von Modellen zur Berechnung von Schwingungspektren von Peptiden und Proteinen. Solche Modelle verbinden die Konformationsstruktur eines Moleküls mit seinen Schwingungseigenschaften und sind
Gorbunov, Roman D.
core  

Clay minerals and their gallery guests: an ab initio investigation into their interactions. [PDF]

, 2011
Clay minerals are ubiquitous and readily accessible in the natural environment and consequently have become an essential ingredient in the development of Western Society.
GEATCHES, DAWN,LESLEY, Geatches, Dawn Lesley   +1 more
core  

Ab Initio Non-Covalent Crystal Field Theory for Lanthanide Complexes: A Multiconfigurational Non-Orthogonal Group Functions Approach

, 2020
We present a non-orthogonal fragment ab initio methodology for the calculation of crystal field energy levels and magnetic properties in lanthanide complexes, implementing a systematic description of non-covalent contributions to metal-ligand bonding ...
MATTEO, PICCARDO, Alessandro, Soncini
core   +1 more source

Flexible Chemiresistive Chitosan‐Glycerol Sensors on Laser‐Induced Graphene Electrodes for Room‐Temperature Ammonia Detection

Advanced Materials Technologies, EarlyView.
Flexible Chitosan‐glycerol sensor integrated with porous laser‐induced graphene (LIG) electrodes enable room‐temperature chemiresistive detection of ammonia (NH3) and proof‐of‐concept detection of fish spoilage. ABSTRACT We report a metal‐free sensor platform combining laser induced graphene (LIG) electrodes with drop‐deposited, glycerol‐plasticized ...
Mintesinot Tamiru Mengistu, Richard Murray, Cara‐Lena Nies, Cathal Larrigy, Martina Piletti, Jahidul Islam, Daniela Iacopino, Eileen Hurley, Michael Nolan, Aidan J. Quinn   +9 more
wiley   +1 more source

High‐Power Rapid Laser‐Induced Synthesis of Multi‐functional Cobalt Metal‐Organic Framework With an Unprecedented Synthesis Efficiency

Advanced Materials Technologies, EarlyView.
Laser‐assisted synthesis enables rapid (within 1 h) and high‐yield (≥90%) production of Co‐MOFs with mesoporous structures, tunable magnetic and optical properties, and efficient adsorption of N2, CH4, and CO2 for low‐energy gas separation. DFT calculations elucidate the electronic structure and adsorption behavior.
Saliha Mutlu, Bülend Ortaç, Ali Karatutlu, Taylan Gorkan, Engin Durgun, Dilek Soyler, Saniye Soylemez, Jelena Lillepäg, Volkan Filiz, Nergis Arsu, Sevil Savaskan Yilmaz   +10 more
wiley   +1 more source

Enhancing Small Molecule Sensing With Aptameric Functionalized Nano Devices

Advanced Materials Technologies, EarlyView.
Unveiling an ultra‐sensitive, non‐invasive neurotransmitter sensor. For the first time, a nanoscale sensor for detecting an important neurotransmitter was demonstrated using micro‐electromechanical systems (MEMS) technology. Our approach utilized field‐effect transistor (FET)‐based readout to enable pico‐molar detection of biomarkers in sweat.
Thi Thanh Ha Nguyen, Cong Minh Nguyen, Quang Thang Trinh, Minh Anh Huynh, Khanh Vinh Ho, Dang Co Pham, Dzung Dao, Sven Ingebrandt, Sina Jamali, Xuan Thang Vu, Nam‐Trung Nguyen, Tuan‐Khoa Nguyen   +11 more
wiley   +1 more source

Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with ab initio accuracy

Nature Communications
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the ab initio framework due to its computational intensity.
Qiangqiang Gu, Zhanghao Zhouyin, Shishir Kumar Pandey, Peng Zhang, Linfeng Zhang, Weinan E   +5 more
doaj   +1 more source

Phonocatalysis. An ab initio simulation experiment

AIP Advances, 2016
Using simulations, we postulate and show that heterocatalysis on large-bandgap semiconductors can be controlled by substrate phonons, i.e., phonocatalysis. With ab initio calculations, including molecular dynamic simulations, the chemisorbed dissociation
Kwangnam Kim, Massoud Kaviany
doaj   +1 more source

A Practical Ab Initio Quantum Chemistry Course Using the. . .

, 1996
. Teaching quantum chemistry has become an important issue, and the demand for textbooks and practical exercises at different levels of skill and background has risen substantially.
Peter Flukiger, Technische Hochschule, Politecnico Federale Di Zurigo, Calcolo Scientifico, Ab Initio, Anouk Hilger, A Practical, George Vacek, Hans Peter Luthi   +8 more
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