相关论文: CPMD simulation of Cu2+ -- phenylalanine complex u…
We develop a correlated-electron minimal model for the normal state of charged phenanthrene ions in the solid state, within the reduced space of the two lowest antibonding molecular orbitals of phenanthrene. Our model is general and can be…
We study the structure of complexes formed between ionic surfactants (SF) and a single oppositely charged polyelectrolyte (PE) chain. For our computer simulation we use the ``primitive'' electrolyte model: while the polyelectrolyte is…
We discuss the reliability of integral-equation methods based on several commonly used closure relations in determining the phase diagram of coarse-grained models of soft-matter systems characterized by mutually interacting soft and…
The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS2 and WS2. Cubic pentlandite [cPn, (Fe, Ni)9S8] can be a…
The interaction of phosphate groups with ions in an aqueous environment has a strong impact on the structure and folding processes of DNA and RNA. The dynamic variety of ionic arrangements, including both contact pairs and water separated…
Evolutionary algorithms (EA) coupled with Density Functional Theory (DFT) calculations have been used to predict the most stable hydrides of phosphorous (PHn, n = 1-6) at 100, 150 and 200 GPa. At these pressures phosphine is unstable with…
We employ all-atom well-tempered metadynamics simulations to study the mechanistic details of both the early stages of nucleation and crystal decomposition for the benchmark metal-organic framework ZIF-8. To do so, we developed and…
We study the interplay of particle-hole symmetry and fermion-vortex duality in multicomponent half-filled Landau levels, such as quantum Hall gallium arsenide bilayers and graphene. For the $\nu{=}1/2{+}1/2$ bilayer, we show that…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
It is challenging to parameterize the force field for calcium ions (Ca2+) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding atoms required for stability. In this work, we observed wide…
Perfluoropentacene (PFP), an $n$-type organic semiconductor, is deposited at monolayer and bilayer coverage on Cu(111). Scanning tunneling microscopy at various bias voltages is used to investigate the geometric and electronic structure of…
MSr2Y1.5Ce0.5Cu2Oz (M-1222) compounds, with M = Fe and Co, have been synthesized through a solid-state reaction route. Both compounds crystallize in a tetragonal structure (space group I4/mmm). A Rietveld structural refinement of…
We propose a measure of the stability of composite fermions (CF's) at even-denominator Landau-level filling fractions. Assuming Landau-level mixing effects are not strong, we show that the CF liquid at $\nu=2+1/2$ in the $n=1$ Landau level…
Solute segregation to interfaces significantly impacts material behavior. A large majority of theoretical works focus on grain boundaries and coherent interfaces. Studies on semi-coherent interfaces are usually prohibited by the structural…
We present the synthesis and a detailed investigation of structural and magnetic properties of metal-organic compound Cu$_2$(IPA)$_2$(DMF)(H$_2$O) by means of x-ray diffraction, magnetization, and heat capacity measurements. Single crystals…
Two- and three-body correlations of incompressible quantum liquids are studied numerically. Pairing of composite fermions (CFs) in the 1/3-filled second CF Landau level is found at nu_e=4/11. It is explained by reduced short-range repulsion…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…
Surface oxidation processes are crucial for the functionality of Cu-based catalytic systems used for methanol synthesis, partial oxidation of methanol or the water-gas shift reaction. We assess the stability and population of the…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…