Results 1 to 10 of about 2,359,470 (362)

Intramolecular proton transfer reaction dynamics using machine-learned ab initio potential energy surfaces

Machine Learning: Science and Technology, 2023
Hydrogen bonding interactions, which are central to various physicochemical processes, are investigated in the present study using ab initio -based machine learning potential energy surfaces.
Shampa Raghunathan, Sai Ajay Kashyap Nakirikanti   +1 more
doaj   +1 more source

Exploring Intramolecular Methyl–Methyl Coupling on a Metal Surface for Edge-Extended Graphene Nanoribbons

Organic Materials, 2021
Intramolecular methyl–methyl coupling on Au (111) is explored as a new on-surface protocol for edge extension in graphene nanoribbons (GNRs). Characterized by high-resolution scanning tunneling microscopy, noncontact atomic force microscopy, and Raman ...
Zijie Qiu, Qiang Sun, Shiyong Wang, Gabriela Borin Barin, Bastian Dumslaff, Pascal Ruffieux, Klaus Müllen, Akimitsu Narita, Roman Fasel   +8 more
doaj   +1 more source

Atomistic Simulation of Lysozyme in Solutions Crowded by Tetraethylene Glycol: Force Field Dependence

Molecules, 2022
The behavior of biomolecules in crowded environments remains largely unknown due to the accuracy of simulation models and the limited experimental data for comparison.
Donglin Liu, Yejie Qiu, Qing Li, Haiyang Zhang   +3 more
doaj   +1 more source

Data scheme and data format for transferable force fields for molecular simulation

Scientific Data, 2023
A generalized data scheme for transferable classical force fields used in molecular simulations, i.e. molecular dynamics and Monte Carlo simulation, is presented. The data scheme is implemented in an SQL-based data format. The data scheme and data format
Gajanan Kanagalingam, Sebastian Schmitt, Florian Fleckenstein, Simon Stephan   +3 more
doaj   +1 more source

Research progress of single molecule force spectroscopy technology based on atomic force microscopy in polymer materials: Structure, design strategy and probe modification

Nano Select, 2021
With the rapid development of polymer materials, the simultaneous acquisition of micro‐nano structure and mesoscopic mechanical properties from the material surface with the transverse resolution of nanoscale has become a hot spot in the research of ...
Shi Li, Xiao Wang, Zhihua Li, Zhenzhu Huang, Shudong Lin, Jiwen Hu, Yuanyuan Tu   +6 more
doaj   +1 more source

Development of an Electron-Atom Compton Scattering Apparatus Using a Picosecond Pulsed Electron Gun

Atoms, 2021
An apparatus has been developed for electron-atom Compton scattering experiments that can employ a pulsed laser and a picosecond pulsed electron beam in a pump-and-probe scheme. The design and technical details of the apparatus are described. Furthermore,
Yuichi Tachibana, Yuuki Onitsuka, Masakazu Yamazaki, Masahiko Takahashi   +3 more
doaj   +1 more source

Femtosecond intramolecular rearrangement of the CH3NCS radical cation [PDF]

, 2022
Strong-field ionization, involving tunnel ionization and electron rescattering, enables femtosecond time-resolved dynamics measurements of chemical reactions involving radical cations. Here, we compare the formation of CH3S+ following the strong-field ionization of the isomers CH3SCN and CH3NCS.
arxiv   +1 more source

Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy

Nature Communications, 2020
Here, the authors use atomic force microscopy under ultra-high vacuum conditions to study intramolecular single electron transfer within a single molecule.
Jan Berger, Martin Ondráček, Oleksandr Stetsovych, Pavel Malý, Petr Holý, Jiří Rybáček, Martin Švec, Irena G. Stará, Tomáš Mančal, Ivo Starý, Pavel Jelínek   +10 more
doaj   +1 more source

NMR-Based Configurational Assignments of Natural Products: Gibbs Sampling and Bayesian Inference Using Floating Chirality Distance Geometry Calculations

Marine Drugs, 2021
Floating chirality restrained distance geometry (fc-rDG) calculations are used to directly evolve structures from NMR data such as NOE-derived intramolecular distances or anisotropic residual dipolar couplings (RDCs).
Stefan Immel, Matthias Köck, Michael Reggelin   +2 more
doaj   +1 more source

Research Progress on Acid Resistance Modification of Enzymes and Application in Ochratoxin A Degradation [PDF]

Shipin Kexue, 2023
Proteases have the advantages of high catalytic efficiency and strong specificity, which are widely used in food, chemical, medicine and other industrial fields.
ZHAO Zitong, ZHANG Zhenzhen, ZHANG Haoxiang, RUAN Li, LIANG Zhihong, WANG Honglei
doaj   +1 more source