Final report


Deliverable 1
Develop database of potential energy and property hypersurfaces of small and mediumsized molecules
PDF file: molim.deliv1.pdf

Deliverable 2
Description of fundamental effects such as quantum confinement, quantum tunneling and zero point energy effects in nanomaterials.
PDF file: molim.deliv2.pdf

Deliverable 3
The accurate modeling of weak interactions between practically inert molecules and carbon material of a given shape, metallic nanoparticles, membranes and supramolecular structures in two or three dimensions.
PDF file: molim.deliv3.pdf

Deliverable 4
Accurate description of gas adsorption, separation and storage via nanoporous materials, temperature effects, and accurate thermochemistry predictions.
PDF file: molim.deliv4.pdf

Deliverable 5
Method development in high resolution molecular spectroscopy in the GHz, THz, FTIR, VIS-UV, and VUV regions.
PDF file: molim.deliv5.pdf

Deliverable 6
Advancing short time kinetic spectroscopy.
PDF file: molim.deliv6.pdf

Deliverable 7
Mixed quantum-classical description of linear absorption spectra, quantum corrections of vibrational satellites.
PDF file: molim.deliv7.pdf

Deliverable 8
Method developments concerning nonlinear optical spectroscopic techniques.
PDF file: molim.deliv8.pdf

Deliverable 9
Improving the capabilities of Global Optimization Techniques.
PDF file: molim.deliv9.pdf

Deliverable 10
Improve our understanding of spectral features in the frame of excitation-energy-transferbased spectroscopic techniques in the gas phase by an accurate theoretical description of nuclear-electronic coupling, with special emphasis on large systems.
PDF file: molim.deliv10.pdf

Deliverable 13
Quantum MCTDH computations for studying spectroscopy of nano-confined molecules, including clathrate-like systems.
PDF file: molim.deliv13.pdf

Deliverable 14
Enhance the description of first-principles ion-water interactions: from clusters to the bulk phase.
PDF file: molim.deliv14.pdf

Deliverable 16
Efficient adaptive-density guided construction of potential energy surfaces based on explicitly correlated coupled cluster electronic structure theory, applied to DNA bases.
PDF file: molim.deliv16.pdf

Deliverable 17
Realization of protocols to improve the classical formulation of the formation of diatomic ions through radiative association.
PDF file: molim.deliv17.pdf

Deliverable 18
Molecular dynamics simulations of collision-induced absorption implemented in LAMMPS.
PDF file: molim.deliv18.pdf

Deliverable 19
Development and implementation of the local-mode perturbation theory model.
PDF file: molim.deliv19.pdf

Deliverable 20
Implementation and application of Multiconformational Transition State Theory.
PDF file: molim.deliv20.pdf

Deliverable 21
Development of a Quantum Monte Carlo code for the GPU.
PDF file: molim.deliv21.pdf

Deliverable 22
Method development resulting in the observation of broadband spectra of radicals produced in a discharge using an optical frequency comb + high finesse optical cavity.
PDF file: molim.deliv22.pdf

Deliverable 25
Development of different cavity-enhanced spectroscopy techniques referenced to primary frequency standards.
PDF file: molim.deliv25.pdf

Deliverable 26
Determination of experimental bounds on dark matter detection.
PDF file: molim.deliv26.pdf

Deliverable 27
Development of a QM/MM protocol for ion's charge calculations in ionic liquid systems.
PDF file: molim.deliv27.pdf

Deliverable 28
Development of accurate and computationally efficient methods (theory, computer codes, and protocols) to simulate femtosecond X-ray absorption, emission and photoelectron spectroscopy observables.
PDF file: molim.deliv28.pdf

Deliverable 29
Interface CC Dyson orbital codes with a B-spline DFT code to allow interpreting complex photoelectron spectra.
PDF file: molim.deliv29.pdf

Deliverable 30
Make recommendations to improve the uncertainty quantification for atomic and molecular sciences.
PDF file: molim.deliv30.pdf

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