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Approximation of Collective Variables by anncolvar
Biomolecular simulations are computationally expensive. This limits their application in drug or protein design and related fields. Several methods have been developed to... -
Regioselective 3-O-Substitution of Unprotected Thiodigalactosides: Route to S...
Regioselective derivatization of oligosaccharides is a challenging issue in carbohydrate chemistry. A commonly required series of (de)protection steps substantially lowers... -
Reducing the Number of Mean-Square Deviation Calculations with Floating Close...
Biomolecular simulations are computationally expensive. This limits their application in protein folding simulations, protein engineering, drug design and related fields.... -
Is a single conformer sufficient to describe the reorganization energy of amo...
The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility... -
High Li-ion conductivity in tetragonal LGPO: a comparative first-principles s...
This work presents extensive first-principles (Car-Parrinello) molecular dynamics simulations of the solid-state electrolyte Li10GeP2O12 (LGPO) in a tetragonal phase -not... -
Yield strength and misfit volumes of NiCoCr and implications for short-range-...
The face-centered cubic medium-entropy alloy NiCoCr has received considerable attention for its good mechanical properties, uncertain stacking fault energy, etc, some of which... -
Mid-infrared radiative emission from bright hot plasmons in graphene
The decay dynamics of excited carriers in graphene have attracted wide scientific attention, as the gapless Dirac electronic band structure opens up relaxation channels that are... -
On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbo...
In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for... -
Magnetic exchange interactions in monolayer CrI₃ from many-body wavefunction ...
The marked interplay between the crystalline, electronic, and magnetic structure of atomically thin magnets has been regarded as the key feature for designing next-generation... -
Smart local orbitals for efficient calculations within density functional the...
The record contains data to support our research findings regarding the development of a novel method for deriving localized basis sets in the projector augmented wave... -
Double-hybrid DFT functionals for the condensed phase: Gaussian and plane wav...
Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper... -
Analysis of minerals as electrode materials for Ca-based rechargeable batteries
Rechargeable lithium-ion batteries dominate the consumer electronics and electric vehicle markets. However, concerns on Li availability have prompted the development of... -
Metal-organic frameworks as kinetic modulators for branched selectivity in hy...
Finding heterogeneous catalysts that are superior to homogeneous ones for selective organic transformation is a major challenge in catalysis. Here we show how micropores in... -
Geometric landscapes for material discovery within energy-structure-function ...
Porous molecular crystals are an emerging class of porous materials formed by crystallisation of molecules with weak intermolecular interactions, which distinguishes them from... -
In silico discovery of covalent organic frameworks for carbon capture
We screen a database of more than 69,000 hypothetical covalent organic frameworks (COFs) for carbon capture, using parasitic energy as a metric. In order to compute... -
Vibrational frequencies of cerium oxide-bound CO: a challenge for conventiona...
In ceria-based catalysis, the shape of the catalyst particle, which determines the exposed crystal facets, profoundly affects its reactivity. The vibrational frequency of... -
Linear and quadratic magnetoresistance in the semimetal SiP2
Multiple mechanisms for extremely large magnetoresistance (XMR) found in many topologically nontrivial/trivial semimetals have been theoretically proposed, but experimentally it... -
Large magnetoresistance and nonzero Berry phase in the nodal-line semimetal MoO2
We performed calculations of the electronic band structure and the Fermi surface as well as measured the longitudinal resistivity ρxx(T,H), Hall resistivity ρxy(T,H), and... -
Transport signatures of temperature-induced chemical potential shift and Lifs...
Temperature-induced Lifshitz transitions have been identified in several materials. Their chemical potential shows a substantial shift with changing temperature. The common... -
Correlated states in twisted double bilayer graphene
Electron–electron interactions play an important role in graphene and related systems and can induce exotic quantum states, especially in a stacked bilayer with a small twist...