label-nordidf26 : Label de Chimie Théorique 2026, Nord-Ile de France
26 Jan-6 Feb 2026 Paris (France)
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Introduction to theoretical chemistry methods
10:00 - 12:00 (2h)
Introduction to theoretical chemistry methods
A. Monari & D. Lauvergnat
Application of Hartree-Fock theory to core-level ionization process
14:00 - 17:00 (3h)
Application of Hartree-Fock theory to core-level ionization process
S. Carniato
Basis in Density Functional Theory
9:00 - 12:00 (3h)
Basis in Density Functional Theory
C. Adamo
Electronic Structure and Spectroscopies: ...
14:00 - 17:00 (3h)
Electronic Structure and Spectroscopies: ...
M. Hochlaf
Introduction to classical molecular simulations #1
9:00 - 12:00 (3h)
Introduction to classical molecular simulations #1
A. Serva
Introduction to classical molecular simulations #2
14:00 - 17:00 (3h)
Introduction to classical molecular simulations #2
A. Serva
Modeling periodic systems at atomic scale with quantum chemical methods
9:00 - 12:00 (3h)
Modeling periodic systems at atomic scale with quantum chemical methods
M. Seydou
Static Analysis of Potential Energy Surfaces
14:00 - 17:00 (3h)
Static Analysis of Potential Energy Surfaces
A. Moncomble
[MME]
Multi-scale methods for molecular simulations of cellular environments
[SEDQA]
TD-DFT in action
9:00 - 12:00 (3h)
[MME]
Multi-scale methods for molecular simulations of cellular environments
F. Sterpone, S. Sacquin Mora
9:00 - 12:00 (3h)
[SEDQA]
TD-DFT in action
I. Ciofini
[MME]
Modeling photoactive systems with TDDFT
[SEDQA]
Topology : recovering classical concepts from quantum chemistry
14:00 - 17:00 (3h)
[MME]
Modeling photoactive systems with TDDFT
A. Perrier-Pineau
14:00 - 17:00 (3h)
[SEDQA]
Topology : recovering classical concepts from quantum chemistry
J. Contreras Garcia, P. Reinhardt
Break
7:00 - 23:55 (16h55)
Break
Break
7:00 - 23:55 (16h55)
Break
[SEDQA]
Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
9:00 - 12:00 (3h)
[SEDQA]
Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
D. Peláez Ruiz
[SEDQA]
Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
14:00 - 17:00 (3h)
[SEDQA]
Quantum dynamic with Multiconfigurational Time-Dependent Hartree (MCTDH) Method
D. Peláez Ruiz
[MME]
Advanced force fields for molecular simulations
[SEDQA]
Excited-state dynamics
9:00 - 12:00 (3h)
[MME]
Advanced force fields for molecular simulations
E. Duboué-Dijon
9:00 - 12:00 (3h)
[SEDQA]
Excited-state dynamics
F. Agostini
[MME]
Hybrid QM/QM’ or QM/MM methodologies
[SEDQA]
Theory of reaction kinetics and dynamics
14:00 - 17:00 (3h)
[MME]
Hybrid QM/QM’ or QM/MM methodologies
E. Derat
14:00 - 17:00 (3h)
[SEDQA]
Theory of reaction kinetics and dynamics
R. Spezia
[MME]
Modeling redox potentials of cations in proteins
[SEDQA]
Valence Bond Theory
9:00 - 12:00 (3h)
[MME]
Modeling redox potentials of cations in proteins
A. de la Lande
10:00 - 12:00 (2h)
[SEDQA]
Valence Bond Theory
B. Braïda
[MME]
Modeling interface reactivity
[SEDQA]
Valence Bond Theory
14:00 - 17:00 (3h)
[MME]
Modeling interface reactivity
F. Labat
14:00 - 17:00 (3h)
[SEDQA]
Valence Bond Theory
B. Braïda
Machine Learning Potentials in Chemistry
9:00 - 12:00 (3h)
Machine Learning Potentials in Chemistry
T. Plé
[MME]
The role and assessment of intermolecular interactions in systems derived from biomineralization and biomaterials
[SEDQA]
Relativistic effects in quantum chemistry
14:00 - 17:00 (3h)
[MME]
The role and assessment of intermolecular interactions in systems derived from biomineralization and biomaterials
F. Tielens
14:00 - 17:00 (3h)
[SEDQA]
Relativistic effects in quantum chemistry
V. Vallet
[MME]
Topological graphs in MD simulations and LLM machine learning for vibrational spectroscopies
9:00 - 12:00 (3h)
[MME]
Topological graphs in MD simulations and LLM machine learning for vibrational spectroscopies
M.-P. Gaigeot
Chimie Théorique et Centres de Calcul
14:00 - 17:00 (3h)
Chimie Théorique et Centres de Calcul
T. Véry
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