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An improved parameterization procedure for NDDO-descendant semi-empirical methods
ConceptMNDO-based semi-empirical methods in quantum chemistry have found widespread application in the modelling of large and complex systems. A...
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A CRYSTAL-based parameterization of carbon atom dynamic polarizabilities to compute optical properties of curved carbonaceous nanostructures
The radiative forcing of dust particles in Earth atmosphere is still poorly characterized. A better estimation of the absorption cross section of...
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Evaluation of autophagy inhibition to combat cancer: (vanadium complex)–protein interactions, parameterization, and validation of a new force field
Autophagy has drawn attention from the scientific community, mainly because of its significant advantages over chemotherapeutic processes. One of...
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FNS-Parameterization of Irregularities of Solar Activity Dynamic Variables
AbstractIn this paper we reveal the possibilities of Flicker-Noise Spectroscopy, a theoretical approach to the analysis of chaotic signals generated...
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A comprehensive review to evaluate the consequences of material, additives, and parameterization in rotational molding
This article provides a comprehensive review of the recent literature on various natural fiber and inorganic filler-based polymer composites used in...
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Parameterization of the structures arising in the deformation of elastomers
The phase structure of synthetic isoprene rubber samples subjected to stretching was studied by transmission electron microscopy. A procedure for...
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Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM*
The development of accurate potentials for computational simulations has been an active area of research. Our group has been involved in the...
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RNA Secondary Structure Prediction Based on Energy Models
This chapter introduces the RNA secondary structure prediction based on the nearest neighbor energy model, which is one of the most popular...
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Training of Machine Learning Potentials for the Modeling of Nucleation in Graphite
AbstractThe parameterization of machine learning potentials (MLP) for precise characterization of the interaction between carbon atoms in graphite...
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Derivation of a Force Field for Computer Simulations of Multi-Walled Nanotubes Using Genetic Algorithm. I. Tungsten Disulfide
AbstractA technique for constructing force fields based on the use of genetic algorithms is proposed, which is aimed at parameterization of...
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Physics-Based Coarse-Grained Modeling in Bio- and Nanochemistry
Coarse-grained approaches, in which groups of atoms are represented by single interaction sites, are very important in biological and materials...
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Transcriptional regulation of living materials via extracellular electron transfer
Engineered living materials combine the advantages of biological and synthetic systems by leveraging genetic and metabolic programming to control...
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Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases
Organic photovoltaics (OPV) have been theoretically studied within the usual parameters: open circuit voltage ( V o c ), short circuit current ( J s c ), and...
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Solar and galactic 14C production rates in atmosphere using an MCNP6 simulation
We used the Monte Carlo N-particle transport code to calculate how solar cosmic rays (SCR) and galactic cosmic rays (GCR) 14 C production rates in the...
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Improving 1-propanol force field: a new methodology
A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first...
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Optimising NMR Spectroscopy Through Method and Software Development
This book provides a comprehensive overview of Nuclear Magnetic Resonance (NMR) theory, its applications, and advanced techniques to improve the...
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Practical identifiability of electrochemical P2D models for lithium-ion batteries
AbstractElectrochemical models play a significant role in today’s rapid development and enhancement of lithium-ion batteries. For instance, they are...
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Effect of Force Field Resolution on Membrane Mechanical Response and Mechanoporation Damage under Deformation Simulations
Damage induced by transient disruption and mechanoporation in an intact cell membrane is a vital nanoscale biomechanical mechanism that critically...
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Structural, Dynamic, and Vibrational Properties of NaNO2 Aqueous Solution from Classical Molecular Dynamics
AbstractThe properties of an aqueous solution of NaNO 2 were studied by classical molecular dynamics based on the newly performed parameterization of...
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Augmented region of interest for untargeted metabolomics mass spectrometry (AriumMS) of multi-platform-based CE-MS and LC-MS data
In mass spectrometry (MS)-based metabolomics, there is a great need to combine different analytical separation techniques to cover metabolites of...
