Molim Working Group 3:

Ab-Initio Modelling of Molecular Processes Under Confinement


The meeting will start on Monday morning 3 December and end on Wednesday (5 December) before lunch time.

Presentation time is 30 minutes (25+5 min) for invited lectures and 20 minutes (17+3 min) for invited contributed talks. Additionally, a poster session is planned for Tuesday afternoon

Here you have the preliminary program of the second MOLIM Working Group 3 meeting.

Book of Abstracts

A list of the exciting titles of the invited talks follows:

Attila G. Császár (MTA-ELTE Complex Chemical Systems Research Group)

Structure and Spectroscopy of Hn+Hem Complexes

Majdi Hochlaf (Université Paris-Est Marne-la-Vallée)

Microscopic Investigations of Site and Functional Selectivity of N-rich Heterocycles for CO2: Solvation and Confinement Induced Spectroscopic Shifts and Applications

Vincenzo Barone (Scuola Normale Superiore di Pisa)

Virtual Instruments for Computational Spectroscopy in Gas and Condensed Phases

Alberto García-Vela (Consejo Superior de Investigaciones Científicas)

Weak-field Coherent Control of the Behavior of a Resonance State

Cristina Puzzarini (University of Bologna)

Accurate Spectroscopic Characterization of Molecular Complexes as a First Step Toward the Understanding of Intermolecular Interactions in Condensed Phase

Marti Pi (Universitat de Barcelona)

Density Functional Theory of Doped Helium Nanodroplets

Malgorzata Biczysko (Shanghai University)

Molecular Systems Interacting with MIR to UV Light

Leticia González (University of Vienna)

Excited State Dynamics in Solution

David A. Micha (University of Florida)

Combined reduced density matrix – ab initio electronic treatment for photoinduced electron transfer and conductivity at semiconductor surfaces

Marta I. Hernández (Instituto de Física Fundamental IFF-CSIC)

Solvation of Alkali Ions by Helium and Hydrogen: a Computational Study

Berta Fernández (University of Santiago de Compostela)

Improving the Accuracy of Intermolecular Potential Energy Surfaces and Rovibrational Spectra of Weak-Bonded Complexes

João Brandão (Universidade do Algarve)

Hydrogen Combustion in Carbon Nanotubes

Alexandre Zanchet (Universidad Complutense de Madrid)

Theoretical Insights into the Oxidation of Subnanometer-Sized Cu5 Clusters

Patrick Cassam-Chenaï (CNRS-UCA)

Bounded Electrons in Vibrating Nuclear Potentials

Arturo M. López-Quintela (Universidad de Santiago de Compostela)

Small Metal Clusters: a Novel Area of Materials at the Bottom of the Nanoscale

Kaido Sillar (University of Tartu)

Adsorption Beyond Zero Coverage: Lateral Interactions between Adsorbed Molecules in Metal−Organic Frameworks (MOFs)

Martin Quack (ETH Zurich)

Fundamental and Approximate Symmetries in Free Molecules and Under Confinement

Alexander O. Mitrushchenkov (Université Paris-Est Marne-la-Vallée)

Ab Initio Modelling of Molecular Motion Under Confinement in Helium Nanodroplets

Alexander Alijah (University of Reims)

Effective Nuclear Masses to Simulate Non-Adiabatic Vibrational Shifts in Small Molecules

Javier Aizpurua (Center for Materials Physics in San Sebastian, CSIC-UPV/EHU)

Addressing Plasmon-Enhanced Molecular Spectroscopy at the Atomic Scale

Lauri Halonen (University of Helsinki)

Ab Initio Molecular Dynamics Simulations of Some Atmospherically Interesting Systems

Antonio J. Sarsa Rubio (Universidad de Córdoba)

Quantum Monte Carlo and Nuclear Embedding: Can Be Bonded or Do They Repel?

Jiri Vanicek (EPFL Lausanne)

On-the-fly Ab Initio Semiclassical Approach to Vibrationally Resolved Electronic Spectra

Rita Prosmiti (Consejo Superior de Investigaciones Científicas)

Stability of Nanoconfined Species in Clathrate Hydrates

Teresa Head-Gordon (University of California)

The Role of Interfaces for Chemical Transformations and Transport under Confinement

Miguel González (University  of Barcelona)

Reactive and Energy Transfer Processes involving

Atoms/Molecules and Superfluid Helium Nanodroplets

Henrik Koch (Scuola Normale Superiore di Pisa / NTNU, Trondheim)

Multilevel Coupled Cluster Methods

Vanda Glezakou (Pacific Northwest National Laboratory, US)

Large Scale Simulations in the Study of Chemical Bonding and Entropic Effects Under Confinement

Cristina García Iriepa (Université Paris-Est Marne-la-Vallée)

Analyzing the Influence of the Surrounding in the Emission of Fireflies'Oxyluciferin Chemical Forms