Principles of molecular testing for hereditary cancer
Sign Up to like & getrecommendations! Published in 2022 at "Genes"
DOI: 10.1002/gcc.23048
Abstract: Molecular testing for hereditary cancers has rapidly advanced over the past two decades. Next‐generation sequencing has been widely adopted, which has made molecular testing increasingly accessible, and large gene panels are now routinely used in… read more here.
Keywords: molecular testing; principles molecular; etiology; hereditary cancer ... See more keywords
First-principles molecular dynamics investigation on KF-NaF-AlF3 molten salt system
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.06.060
Abstract: Abstract In this paper, first-principles molecular dynamics simulations are applied to study the ionic structure and electronic properties of KF-NaF-AlF3 system. The results show that the main forms of complex ion groups are [AlF4]−, [AlF5]2−… read more here.
Keywords: system; principles molecular; first principles; molten salt ... See more keywords
First-principles molecular dynamics study for S−O bond dissociation of sulfolane on Li-metal negative electrode
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.138199
Abstract: Abstract Sulfolane (SL) has attracted a great deal of interest as an electrolyte solvent in Li-metal batteries owing to its suitable properties. In this study, we performed a first-principles molecular dynamics simulation involving an Li… read more here.
Keywords: metal negative; molecular dynamics; principles molecular; metal ... See more keywords
Composition-dependent microstructure evolution in liquid MgCl2-KCl: A first-principles molecular dynamics study
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.113131
Abstract: Abstract The structural evolution of MgCl2-based materials is of considerable interest due to their current and potential applications in numerous technologies, such as electrolyte in magnesium electrolysis, secondary coolant for high-temperature reactors, and a new… read more here.
Keywords: evolution; molecular dynamics; principles molecular; mgcl2 kcl ... See more keywords
An Atomic-Scale Understanding of the Solution Chemistry of Antimony(V): Insights from First-Principles Molecular Dynamics Simulation.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c02162
Abstract: In this study, the structure, hydrolysis, and complexation of Sb(V) in aqueous solution has been elucidated by using first-principles molecular dynamics (FPMD) simulations. The results show that both antimonic acid and its deprotonated form have… read more here.
Keywords: molecular dynamics; understanding solution; chemistry; principles molecular ... See more keywords
Structure and Dynamics of Water at the Water-Air Interface Using First-Principles Molecular Dynamics Simulations within Generalized Gradient Approximation.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00567
Abstract: First-principles molecular dynamics simulations within the density functional theory framework have been used to predict the surface structure of water at various aqueous interfaces, but there is no clear consensus on the choice of appropriate… read more here.
Keywords: water; principles molecular; structure dynamics; air ... See more keywords
First-Principles Molecular Dynamics Study of Silicon-Based Ceramics: Different Tribochemical Reaction Mechanisms during the Running-in Period of Silicon Nitride and Silicon Carbide
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c04613
Abstract: Because silicon-based ceramics show superlow friction in aqueous environments, these materials have attracted much attention for the development of water lubrication systems. The superlow friction ... read more here.
Keywords: silicon based; molecular dynamics; principles molecular; based ceramics ... See more keywords
First-Principles and Molecular Dynamics on A–D(Π)–A Type Sensitizers for Dye-Sensitized Solar Cells: Effects of Various Anchoring Groups on Electronic Coupling and Dye Aggregation
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b03409
Abstract: The aggregation effect of five A–D(π)–A organic dyes, 1–5, with different anchoring groups is investigated by a combination of first-principles and molecular dynamics (MD). The dye with CSSH anchoring group (2) exhibits improved optoelectronic properties… read more here.
Keywords: aggregation; molecular dynamics; principles molecular; anchoring groups ... See more keywords
Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b00880
Abstract: We describe the implementation of a computational scheme for estimating lattice thermal conductivities of ordered and disordered solids using the Einstein diffusion relationship and the energy moment, sampled from first-principles Born–Oppenheimer molecular dynamics employing density… read more here.
Keywords: molecular dynamics; principles molecular; thermal conductivity; conductivity solids ... See more keywords
Interstitial Voids and Resultant Density of Liquid Water: A First-Principles Molecular Dynamics Study
Sign Up to like & getrecommendations! Published in 2018 at "ACS Omega"
DOI: 10.1021/acsomega.7b01996
Abstract: Many anomalous properties of water can be explained on the basis of the coexistence of more than one density states: high-density water (HDW) and low-density water (LDW). We investigated these two phases of water molecules… read more here.
Keywords: molecular dynamics; water; principles molecular; water molecules ... See more keywords
Atomic-scale structure of the glassy Ge 2 Sb 2 Te 5 phase change material: A quantitative assessment via first-principles molecular dynamics
Sign Up to like & getrecommendations! Published in 2017 at "Physical Review B"
DOI: 10.1103/physrevb.96.224204
Abstract: The amorphous structure of the phase change material ${\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}{\mathrm{Te}}_{5}$ (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement with… read more here.
Keywords: phase change; molecular dynamics; principles molecular; change material ... See more keywords