Year of publication
Type of material
Licence
Language
1–20 of 1,279 hits
Sort by:
Sort by:
-
Tautomerism of amidoximes and other oxime species
Wiley | 2018|Keywords: density functional theory calculations -
Applications of Few-Layer Nb2C MXene: Narrow-Band Photodetectors and Femtosecond Mode-Locked Fiber Lasers
Free accessAmerican Chemical Society | 2021|Keywords: density functional theory calculations -
Computational prediction of endohedral dimetalloborofullerenes M2@B80 (M=Sc, Y)
Elsevier | 2017|Keywords: Density functional theory calculations -
Behavior of the potential antitumor VIVO complexes formed by flavonoid ligands. 1. Coordination modes and geometry in solution and at the physiological pH
Elsevier | 2014|Keywords: Density functional theory calculations -
Quantum mechanical calculations of different monomeric structures with the same electroactive group to clarify the relationship between structure and ultimate optical and electrochemical properties of their conjugated polymers
Elsevier | 2020|Keywords: Density functional theory calculations -
Electronic band alignment at CuGaS2 chalcopyrite interfaces
Elsevier | 2016|Keywords: Density functional theory calculations -
Temperature dependent lattice misfit and coherency of Al3X (X=Sc, Zr, Ti and Nb) particles in an Al matrix
Elsevier | 2015|Keywords: Density functional theory calculations -
Carbon clustering and effect on hydrogen trapping in tungsten: A first-principles study
Elsevier | 2020|Keywords: Density functional theory calculations -
Microstructural analysis of nitrogen-doped char by Raman spectroscopy: Raman shift analysis from first principles
Elsevier | 2020|Keywords: Density functional theory calculations -
Catalyst Design for Selective Hydrodeoxygenation of Glycerol to 1,3-Propanediol
American Chemical Society | 2020|Keywords: density functional theory calculations -
First-principles study of the adsorption of lysine on hydroxyapatite (100) surface
Elsevier | 2012|Keywords: Density functional theory calculations -
Synthesis and Characterization of the Tetrafluoridochlorates(III) A[ClF4] (A = K, Rb, Cs)
Wiley | 2020|Keywords: Density Functional Theory Calculations -
A potential solution to avoid overdose of mixed drugs in the event of Covid-19: Nanomedicine at the heart of the Covid-19 pandemic
Elsevier | 2020|Keywords: Density functional theory calculations -
Aggregation behavior and non‐covalent functionalization of borofullerenes B28, B38, and B40: A density functional theory investigation
Wiley | 2019|Keywords: density functional theory calculations -
Activation of Ni Particles into Single Ni–N Atoms for Efficient Electrochemical Reduction of CO2
Wiley | 2020|Keywords: density functional theory calculations -
Mechanism of Dibenzofuran Hydrodeoxygenation on the Surface of Pt(111): A DFT Study
Elsevier | 2020|Keywords: Density functional theory calculations -
Realizing zT of 2.3 in Ge1−x−ySbxInyTe via Reducing the Phase‐Transition Temperature and Introducing Resonant Energy Doping
Wiley | 2018|Keywords: density‐functional‐theory calculations -
Interfacial properties of Cu7S4/MnS heterostructure from first-principles calculations
Elsevier | 2019|Keywords: Density functional theory calculations -
Molybdenum Carbide as a Highly Selective Deoxygenation Catalyst for Converting Furfural to 2‐Methylfuran
Wiley | 2014|Keywords: density functional theory calculations -
Density Functional Theory-Based Method to Predict the Activities of Nanomaterials as Peroxidase Mimics
American Chemical Society | 2020|Keywords: density functional theory calculations
Send my search to (beta)
Send your search query (search terms without filters) to other databases, portals and catalogues to find more interesting hits.
Dimensions:
full data search
or
title and abstract search
Dimensions is a database for abstracts and citations that links information on research funding with the resulting publications, studies and patents.
TIB AV portal
In the TIB AV-Portal, audiovisual media from science and teaching can be foundand own scientific videos can be published.
Specialised Information Service for Mobility and Transport Research (FID move)
Open Research Knowledge Graph (ORKG)
The FID move can be used to search for subject-specific literature, research data and other information from mobility and transport research.
The Open Research Knowledge Graph provides structured descriptions of research content and makes it comparable.
Common Union Catalogue (GVK)
Freely accessible part of the collaborative K10plus catalogue with materials relevant for interlibrary loan and direct delivery services.