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In SilicoStructural and Functional Analysis of Fragments of the Ankyrin Repeat Protein p18INK4c
Accurate surface energies from first principles
Insenstivity to Close Contacts and Inability to Predict Protein Foldability
Dissociation of Water at Iron Surfaces: Generalized Gradient Functional and Range-Separated Hybrid Functional Study
First-principles study of the mechanism of wettability transition of defective graphene
Band Gaps and Optical Spectra of Chlorographene, Fluorographene and Graphane from G0W0, GW0 and GW Calculations on Top of PBE and HSE06 Orbitals
Band gaps and optical spectra from single‐ and double‐layer fluorographene to graphite fluoride: many‐body effects and excitonic states
Role of the Edge Properties in the Hydrogen Evolution Reaction on MoS2
Exact roles of individual chemical forms of nitrogen in the photoluminescent properties of nitrogen-doped carbon dots
Challenges in the theoretical description of nanoparticle reactivity: Nano zero‐valent iron
First Step in the Reaction of Zerovalent Iron with Water
Functionally relevant motions of haloalkane dehalogenases occur in the specificity‐modulating cap domains
Editorial [Hot Topic: Cytochromes P450: Flexibility and Plasticity - Properties Determining Substrate Preferences (Guest Editors: Michal Otyepka and Pavel Anzenbacher)]
Structural Dynamics of Carbon Dots in Water and N,N-Dimethylformamide Probed by All-Atom Molecular Dynamics Simulations
Communication of molecular fluorophores with other photoluminescence centres in carbon dots
Contribution of the Molecular Fluorophore IPCA to Excitation-Independent Photoluminescence of Carbon Dots
Molecular Fluorophores Self-Organize into C-Dot Seeds and Incorporate into C-Dot Structures
Band-Edge Engineering at the Carbon Dot–TiO2 Interface by Substitutional Boron Doping