Results 1 to 10 of about 1,887,116 (300)

Intramolecular Force Mapping at Room Temperature [PDF]

ACS Nano, 2023
Acquisition of dense, three-dimensional, force fields with intramolecular resolution via noncontact atomic force microscopy (NC-AFM) has yielded enormous progress in our ability to characterize molecular and two-dimensional materials at the atomic scale. To date, intramolecular force mapping has been performed exclusively at cryogenic temperatures, due
Timothy Brown, Adam Sweetman, Philip Blowey   +2 more
exaly   +5 more sources

POMsDB: a QM derived molecular properties and parameters database for Polyoxometalates [PDF]

Scientific Data
Polyoxometalates (POMs) are an important class of anionic inorganic compounds because of their rich structural chemistry and properties. POMsDB is a freely accessible database for POMs that collects molecular properties (optimized atomic coordinates ...
Mireia Segado-Centellas, Albert Masip-Sánchez, Carles Bo   +2 more
doaj   +2 more sources

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

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   +2 more sources

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

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

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

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

Unusual Structure-Energy Correlations in Intramolecular Diels–Alder Reaction Transition States [PDF]

, 2014
Detailed analysis of calculated data from an experimental/computational study of intramolecular furan Diels–Alder reactions has led to the unusual discovery that the mean contraction of the newly forming C-C σ-bonds from the transition state to the ...
Robert L. Rae, Paterson, Martin; id_orcid, Żurek, Justyna, Justyna Żurek, Justyna M. Żurek, Rae, Robert, Robert Rae, Paterson, Martin J., Martin J. Paterson, Martin Paterson, Magnus Bebbington, Bebbington, Magnus, Żurek, Justyna M., Magnus W. P. Bebbington, Rae, Robert L.   +14 more
core   +1 more source