Importance of Nuclear Quantum Effects on Aqueous Electrolyte Transport under Confinement in Ti3C2 MXenes.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00771
Abstract: Protons display a high chemical activity and strongly affect the charge storage capability in confined interlayer spaces of two-dimensional (2D) materials. As such, an accurate representation of proton dynamics under confinement is important for understanding… read more here.
Keywords: ti3c2 mxenes; nuclear quantum; transport; confinement ti3c2 ... See more keywords
Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c01233
Abstract: We report the implementation of a multi-CPU and multi-GPU massively parallel platform dedicated to the explicit inclusion of nuclear quantum effects (NQEs) in the Tinker-HP molecular dynamics (MD) package. The platform, denoted Quantum-HP, exploits two… read more here.
Keywords: quantum; molecular dynamics; machine learning; learning potentials ... See more keywords
Accurate description of nuclear quantum effects with high-order perturbed path integrals (HOPPI).
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00881
Abstract: Imaginary time path-integral (PI) simulations that account for nuclear quantum effects (NQE) beyond the harmonic approximation are increasingly employed together with modern electronic-structure calculations. Existing PI methods are applicable to molecules, liquids, and solids, however… read more here.
Keywords: order; nuclear quantum; quantum effects; high order ... See more keywords
Nuclear Quantum Effects on the Charge-Density Wave Transition in NbX2 (X = S, Se).
Sign Up to like & getrecommendations! Published in 2022 at "Nano letters"
DOI: 10.1021/acs.nanolett.1c04015
Abstract: Understanding the origin of charge-density wave (CDW) instability is important for manipulating novel collective electronic states. Many layered transition metal dichalcogenides (TMDs) share similarity in the structural and electronic instability, giving rise to diverse CDW… read more here.
Keywords: nuclear quantum; cdw; density wave; charge density ... See more keywords
Importance of Nuclear Quantum Effects for Molecular Cocrystals with Short Hydrogen Bonds.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.1c10885
Abstract: Many efforts have been recently devoted to the design and investigation of multicomponent pharmaceutical solids, such as salts and cocrystals. The experimental distinction between these solid forms is often challenging. Here, we show that the… read more here.
Keywords: hydrogen bonds; short hydrogen; hydrogen; cocrystals short ... See more keywords
Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Sign Up to like & getrecommendations! Published in 2019 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b12471
Abstract: We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule, a complex paradigmatic system in which the making and breaking of H-bonds in a highly anharmonic potential energy surface require a quantum mechanical… read more here.
Keywords: nuclear quantum; hydrogen; porphycene; double hydrogen ... See more keywords
Influence of nuclear quantum effects on the electronic properties of amorphous carbon
Sign Up to like & getrecommendations! Published in 2022 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2203083119
Abstract: Significance In crystalline solids, atoms are arranged in periodic patterns on regular lattices. Amorphous solids, instead, lack long-range order; namely, a regular array of atoms beyond first or second nearest neighbors is absent. The lack… read more here.
Keywords: influence nuclear; nuclear quantum; properties amorphous; amorphous carbon ... See more keywords
Nuclear quantum effects in fullerene–fullerene aggregation in water
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2022.1072665
Abstract: We studied the effects of the quantum delocalization in space of the hydrogen atoms of water in the aggregation process of two fullerene molecules. We considered a case using a purely repulsive water–fullerene interaction, as… read more here.
Keywords: aggregation; water; effects fullerene; nuclear quantum ... See more keywords