Recent advances for improving the accuracy, transferability, and efficiency of reactive force fields
Reactive force fields provide an affordable model for simulating chemical reactions at a
fraction of the cost of quantum mechanical approaches. However, classically accounting for …
fraction of the cost of quantum mechanical approaches. However, classically accounting for …
Molecular dynamics simulations for plasma‐surface interactions
Plasma‐surface interactions are in general highly complex due to the interplay of many
concurrent processes. Molecular dynamics simulations provide insight in some of these …
concurrent processes. Molecular dynamics simulations provide insight in some of these …
Low-temperature plasma for biology, hygiene, and medicine: Perspective and roadmap
Plasma, the fourth and most pervasive state of matter in the visible universe, is a fascinating
medium that is connected to the beginning of our universe itself. Man-made plasmas are at …
medium that is connected to the beginning of our universe itself. Man-made plasmas are at …
Extension of the ReaxFF combustion force field toward syngas combustion and initial oxidation kinetics
C Ashraf, ACT Van Duin - The Journal of Physical Chemistry A, 2017 - ACS Publications
A detailed insight of key reactive events related to oxidation and pyrolysis of hydrocarbon
fuels further enhances our understanding of combustion chemistry. Though comprehensive …
fuels further enhances our understanding of combustion chemistry. Though comprehensive …
Ag/Pd bimetal nanozyme with enhanced catalytic and photothermal effects for ROS/hyperthermia/chemotherapy triple-modality antitumor therapy
L Li, H Liu, J Bian, X Zhang, Y Fu, Z Li, S Wei… - Chemical Engineering …, 2020 - Elsevier
Abstract We prepared an Ag/Pd bimetallic nanozyme with the peroxidase-like activity as a
nanocarrier to load doxorubicin (DOX). It combines photothermal conversion ability and …
nanocarrier to load doxorubicin (DOX). It combines photothermal conversion ability and …
Understanding hypervelocity sampling of biosignatures in space missions
The atomic-scale fragmentation processes involved in molecules undergoing hypervelocity
impacts (HVIs; defined as> 3 km/s) are challenging to investigate via experiments and still …
impacts (HVIs; defined as> 3 km/s) are challenging to investigate via experiments and still …
Mechanochemistry of phosphate esters confined between sliding iron surfaces
C Ayestarán Latorre, JE Remias, JD Moore… - Communications …, 2021 - nature.com
The molecular structure of lubricant additives controls not only their adsorption and
dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at …
dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at …
[HTML][HTML] xCT (SLC7A11) expression confers intrinsic resistance to physical plasma treatment in tumor cells
Cold physical plasma is a partially ionized gas investigated as a new anticancer tool in
selectively targeting cancer cells in monotherapy or in combination with therapeutic agents …
selectively targeting cancer cells in monotherapy or in combination with therapeutic agents …
Benchmarking the performance of the ReaxFF reactive force field on hydrogen combustion systems
A thorough understanding of the kinetics and dynamics of combusting mixtures is of
considerable interest, especially in regimes beyond the reach of current experimental …
considerable interest, especially in regimes beyond the reach of current experimental …
Full-scale ab initio simulation of magic-angle-spinning dynamic nuclear polarization
Theoretical models aimed at describing magic-angle-spinning (MAS) dynamic nuclear
polarization (DNP) NMR have great potential in facilitating the in silico design of DNP …
polarization (DNP) NMR have great potential in facilitating the in silico design of DNP …