ERD

Multilevel Density Functional Theory.

Project: COSINE

Updated at: 28-04-2024

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Gator: a Python-driven program for spectroscopy simulations using correlated wave functions

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Updated at: 28-04-2024

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Accurate Description of Photoionization Dynamical Parameters

Project: COSINE

Updated at: 28-04-2024

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Training at kick-off meeting

Project: COSINE

Updated at: 28-04-2024

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Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Methods for X-ray/PES spectroscopies

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

CC program implementation

Project: COSINE

Updated at: 28-04-2024

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Formulation of design principles

Project: COSINE

Updated at: 28-04-2024

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Protein probe interactions

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Complementary skills courses completed

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC...

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

X-ray program implementation

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Meth...

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Environmental effects in ADC model

Project: COSINE

Updated at: 28-04-2024

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Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagat...

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Covalent organic frameworks

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic ca...

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Data Management Plan presented

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

COSINE Schools

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Rational Design of Nile Red Analogs for Sensing in Membranes

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance comp...

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electro...

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of groun...

Project: COSINE

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Project acronym COSINE

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Participation in international meetings

Project: COSINE

Updated at: 28-04-2024

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Project acronym COSINE

Resources

Selected filters:

Multilevel Density Functional Theory.

Gator: a Python-driven program for spectroscopy simulations using correlated wave functions

Accurate Description of Photoionization Dynamical Parameters

Training at kick-off meeting

Probing competing relaxation pathways in malonaldehyde with transient X-ray absorption spectroscopy

Methods for X-ray/PES spectroscopies

CC program implementation

Formulation of design principles

Protein probe interactions

On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy

Complementary skills courses completed

Thermodynamics and Intermolecular Interactions during the Insertion of Anionic Naproxen into Model Cell Membranes

Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC...

X-ray program implementation

Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Meth...

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

Environmental effects in ADC model

Analytical gradients for core-excited states in the algebraic diagrammatic construction (ADC) framework

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagat...

Covalent organic frameworks

An efficient and robust procedure to calculate absorption spectra of aqueous charged species applied to NO2−

Vibrationally resolved coupled-cluster x-ray absorption spectra from vibrational configuration interaction anharmonic ca...

Data Management Plan presented

COSINE Schools

Rational Design of Nile Red Analogs for Sensing in Membranes

VeloxChem: A Python‐driven density‐functional theory program for spectroscopy simulations in high‐performance comp...

Structure Elucidation of Prenyl- and Geranyl-Substituted Coumarins in Gerbera piloselloides by NMR Spectroscopy, Electro...

Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of groun...

Nonadiabatic Molecular Dynamics on Graphics Processing Units: Performance and Application to Rotary Molecular Motors

Participation in international meetings