相关论文: CPMD simulation of Cu2+ -- phenylalanine complex u…
The kinetic stability of collisionless, sloshing beam-ion (45{\deg} pitch angle) plasma is studied in a 3D simple magnetic mirror, mimicking the Wisconsin High-temperature superconductor Axisymmetric Mirror (WHAM) experiment. The…
To optimize the processing conditions for the (Cr,Fe)S non-equilibrium phase with a pyrrhotite-type structure, the phase states and magnetic properties of the specimens obtained at various sintering temperatures were investigated. A…
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
We study the strain relaxation mechanisms of Cu on Pd(111) up to the monolayer regime using two different computational methodologies, basin-hopping global optimization and energy minimization with a repulsive bias potential. Our numerical…
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed…
Steric hindered frustrated Lewis pairs (FLPs) have been shown to activate hydrogen molecules, and their reactivity is strongly determined by the geometric parameters of the Lewis acid s and bases. A recent experimental study showed that…
We propose an experimental approach, by which thin films of copper polyphthalocyanine (CuPPC) can be directly synthesized in a chemical vapor deposition (CVD) set-up at mild temperature (420 {\deg}C). High polymerization degree and high…
Ab initio investigation of the two porous coordination polymers Cu[Cu(pdt)$ _{2} $] and Cu[Ni(pdt)$ _{2} $] has been performed. The dispersion laws and partial density of states was obtained with the PBE0 hybrid functional. The results…
We have used the AMR hydrodynamic code, MG, to perform idealised 3D MHD simulations of the formation of clumpy and filamentary structure in a thermally unstable medium without turbulence. A stationary thermally unstable spherical diffuse…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
We report a biased QM/MM molecular dynamics study of the dissociation process of cytidine-cytidine complexes mediated by Ag+ or H+ ions. We performed calculations under real solvent conditions and obtained the free energy profiles (FEP) by…
We perform an exhaustive theoretical study of the phase diagram of Cu-I binaries, focusing on Cu-poor compositions, relevant for p-type transparent conduction. We find that the interaction between neighboring Cu vacancies is the determining…
The authors use ab initio molecular dynamics and the density functional theory+U (DFT+U) method to compute the hydration environment of the manganese ion in manganese (II) and manganese (III) porphines (MnP) dispersed in liquid water. These…
We report thermodynamic and transport properties, and also theoretical calculations, for Cu-based compound Ca2Cu6P5 and compare with CaCu(2-x)P2. Both materials have layers of edge-sharing copper pnictide tetrahedral CuP4, similar to Fe-As…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
Montmorillonite (MMT) is the main mineral component of bentonite, which is currently proposed as a sealing material in deep geological repositories (DGRs) for used nuclear fuel. In the Canadian program, which will utilize copper-cladded…
The Quantum Chromodynamics (QCD) phase structure has been studied using the Polyakov-loop augmented quark-meson model (PQM) in the extended mean field approximation (e-MFA) where the quark one-loop vacuum term is included.~When the…
High-entropy MBenes (HE-MBenes) represent a promising, unexplored class of 2D materials for electrocatalysis. In this work, we present a systematic computational screening of 56 equiatomic quinary HE-MBene compositions from the {Ti, V, Cr,…
Simulations have acted as a cornerstone to understand MOF/polymer interface structure, however, no molecular-level simulation has yet been performed at the nanoparticle scale. In this work, a hybrid MARTINI/Force Matching (FM) force field…