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H2020 projects about "dft"

The page lists 36 projects related to the topic "dft".

# achronym  title  year 
1 OrganoMag Organometallic Single-Molecule Magnets 2015
2 NEW4NEW New methods for new materials 2015
3 C-Xaq Cross-Coupling (C-X): Pioneering Mild Aqueous Cross-Coupling Methodologies to Enable Selective Functionalisation and Diversification of Halogenated Natural Products 2015
4 AccuCT Accurate characterization of charge-transfer excited states 2016
5 DYNECAT Microscopic Surface Dynamics of Pt and Pt Alloy Electrocatalysts under operation conditions 2015
6 corr-DFT Improving the accuracy and reliability of electronic structure calculations: New exchange-correlation functionals from a rigorous expansion at infinite coupling strength 2015
7 ARPEMA Anionic redox processes: A transformational approach for advanced energy materials 2015
8 QFluctTrans Thermodynamics of Quantum Transport 2016
9 VSHER Mechanistic Understanding of Heterogenised Hydrogen Evolution Catalysts Through Vibrational Spectroelectrochemistry 2016
10 ThermalDFT Density-Functional Theory for Thermoelectric Phenomena 2016
11 HECATE Hydrogen at Extreme Conditions: Applying Theory to Experiment for creation, verification and understanding 2016
12 QSpec-NewMat Quantum Spectroscopy: exploring new states of matter out of equilibrium 2016
13 IMPACT The giant impact and the Earth and Moon formation 2016
14 MECHANISM The effect of water on the Fischer-Tropsch reaction mechanism and kinetics over bimetallic Co-based catalysts: Theoretical and experimental studies 2017
15 CONIN Effects of confinement on inhomogeneous systems 2017
16 MDFT Mathematics of Density Functional Theory 2017
17 RelPro Relativistic non-linear optical property calculations with density functional theory 2017
18 QCLAB Revolutionary new quantum chemical software for molecular simulations 2017
19 CLUNATRA Discovering new Catalysts in the Cluster-Nanoparticle Transition Regime 2017
20 3DMOSHBOND Three-Dimensional Mapping Of a Single Hydrogen Bond 2018
21 MAGSPEC Spectra of Molecules in Strong Magnetic Fields 2018
22 VHDD Computer-aided Van der Waal Heterostructure Device Design using Unique Response to Electric Fields 2018
23 topDFT A topological approach to electron correlation in density-functional theories 2018
24 LIDOS Light-Induced Spin Switch using Dynamic Organic Species 2018
25 TNFL-TMML Topological New Fermions under Laser and New Topological Material Exploring via Machine Learning 2018
26 OTmeetsDFT Multi-marginal Optimal Transport and Density Functional Theory: a mathematical setting for physical ideas 2019
27 SOT-2DvdW Spin-Orbit Torque in 2D van der Waals Heterostructures 2018
28 PATCHES Protein Adsorption onTo CHarged surfacES 2018
29 UBioRec Development and Testing of a Reference Computational Platform for Understanding BiomolecularRecognition 2018
30 SCP-Disorder Disordered and strongly-correlated systems: a new theoretical approach 2019
31 EMPaTHY use of multiscale modElling to Minimize coke ProducTion during the methanol-to- HYdrocarbon process 2019
32 Biogas2Syngas Rational Design for Coke-resistant Dry Reforming Catalyst using Combined Theory and Operando Raman Experiments 2019
33 CompBat Computer aided desing for next generation flow batteries 2020
34 THEOCORPES Theoretical Methods for Better Core Level Photoelectron Spectroscopy 2021
35 MesoSi-CO2 Design of low-cost and carbon-resistant Ni-based mesoporous silicas for chemical CO2 utilization through tri-reforming of methane 2020
36 ReReDMFT Development and implementation of reduced density matrix functionals for relativistic quantum chemistry. 2021