External Electric Field Effects on Electronic Properties of a Candidate Eco-friendly Biopolymer and Its Anticorrosive Properties in Acidic Media
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Materials Engineering and Performance"
DOI: 10.1007/s11665-020-05328-1
Abstract: In the theoretical/computational section of this work, external electric field effects (EF) on some electronic characteristics (at molecular/atomic scale) of the chitosan-like molecular (as biopolymer) system are studied. These results show that the mechanism of… read more here.
Keywords: external electric; field effects; effects electronic; corrosion ... See more keywords
Practical considerations for array-based surface-wave testing methods with respect to near-field effects and shear-wave velocity profiles
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Applied Geophysics"
DOI: 10.1016/j.jappgeo.2019.103871
Abstract: Abstract An important constraint with geophysical testing methods based on the propagation of surface waves (active surface wave testing methods) comes from the filtering criteria that are used to avoid near and far-field effects. Such… read more here.
Keywords: field effects; surface wave; velocity; testing methods ... See more keywords
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00408
Abstract: Five peptides previously suggested to possess polyproline II (PPII) structure have here been investigated by using atomistic molecular dynamics simulations to compare how well four different force fields known for simulating intrinsically disordered proteins relatively… read more here.
Keywords: force field; field effects; force; force fields ... See more keywords
Electric Field Effects in Oxygen Reduction Kinetics:Rationalizing pH Dependence at the Pt(111), Au(111), and Au(100) Electrodes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c02127
Abstract: In this work, we develop a new microkinetic model for the oxygen reduction reaction (ORR) which incorporates field effects into the established computational hydrogen electrode model. We find that ... read more here.
Keywords: field effects; effects oxygen; electric field; oxygen reduction ... See more keywords
Environmental screening and ligand-field effects to magnetism in CrI3 monolayer
Sign Up to like & getrecommendations! Published in 2021 at "npj Computational Materials"
DOI: 10.1038/s41524-021-00631-4
Abstract: We study the microscopic origin of magnetism in suspended and dielectrically embedded CrI 3 monolayer by down-folding minimal generalized Hubbard models from ab initio calculations using the constrained random phase approximation. These models are capable… read more here.
Keywords: environmental screening; monolayer; field effects; screening ligand ... See more keywords
Multicenter interactions and ligand field effects in platinum(II) tripyrrindione radicals.
Sign Up to like & getrecommendations! Published in 2023 at "Dalton transactions"
DOI: 10.1039/d3dt00894k
Abstract: The tripyrrin-1,14-dione biopyrrin, which shares the scaffold of several naturally occurring heme metabolites, is a redox-active platform for metal coordination. We report the synthesis of square planar platinum(II) tripyrrindiones, in which the biopyrrin binds as… read more here.
Keywords: tripyrrindione radicals; tripyrrindione; multicenter interactions; interactions ligand ... See more keywords
Hyperfine structures and the field effects of IBr molecule in its rovibronic ground state
Sign Up to like & getrecommendations! Published in 2021 at "Chinese Physics B"
DOI: 10.1088/1674-1056/abfc3d
Abstract: Hyperfine structures and the field effects of IBr molecule in its rovibronic ground state are theoretically studied by diagonalizing the effective Hamiltonian matrix. Perturbations of high-J levels up to 4 are taken into account when… read more here.
Keywords: ibr molecule; hyperfine structures; field effects; structures field ... See more keywords
Magnetic field effects in biology from the perspective of the radical pair mechanism
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the Royal Society Interface"
DOI: 10.1098/rsif.2022.0325
Abstract: Hundreds of studies have found that weak magnetic fields can significantly influence various biological systems. However, the underlying mechanisms behind these phenomena remain elusive. Remarkably, the magnetic energies implicated in these effects are much smaller… read more here.
Keywords: radical pair; field effects; biology; pair mechanism ... See more keywords
Magnetic-field effects on the fragile antiferromagnetism in YbBiPt
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review B"
DOI: 10.1103/physrevb.99.184431
Abstract: B. G. Ueland,1, 2 A. Kreyssig,1, 2 E. D. Mun,3, 1, 2 J. W. Lynn,4 L. W. Harriger,4 D. K. Pratt,4 K. Prokeš,5 Z. Hüsges,5 R. Toft-Petersen,5 S. Sauerbrei,1, 2 S. M. Saunders,1, 2 Y.… read more here.
Keywords: fragile antiferromagnetism; effects fragile; physics; antiferromagnetism ybbipt ... See more keywords
Finite volume and magnetic field effects on the two-pion correlation function in relativistic heavy-ion collisions
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review D"
DOI: 10.1103/physrevd.105.056001
Abstract: Alejandro Ayala1,2, Santiago Bernal-Langarica1, and Cristian Villavicencio3 1Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Apartado Postal 70-543, CdMx 04510, Mexico. 2Centre for Theoretical and Mathematical Physics, and Department of Physics, University of Cape… read more here.
Keywords: physics; finite volume; volume magnetic; magnetic field ... See more keywords
Depolarizing-Field Effects in Epitaxial Capacitor Heterostructures.
Sign Up to like & getrecommendations! Published in 2019 at "Physical review letters"
DOI: 10.1103/physrevlett.123.147601
Abstract: We identify a transient enhancement of the depolarizing field, leading to an unexpected quench of net polarization, during the growth of a prototypical metal-ferroelectric-metal epitaxial system made of BaTiO_{3} and SrRuO_{3}. Reduced conductivity and, hence,… read more here.
Keywords: capacitor heterostructures; field effects; depolarizing field; field ... See more keywords