Final Program

The Conference starts on Monday April 10th at 9.00 am and closes on Wednesday April 12th at 5.45 pm. First talk is scheduled on Monday 9.30 am. On-site registration opens on Monday April 10th at 8.15 am.

You can also download the MPCS17 program in pdf format clicking  here.

Monday April 10thTuesday April 11thWednesday April 12th

Monday April 10th


08:15
09:00
Registration
09:00
09:30
Opening:
D. Laforenza (President of CNR Research Area of Pisa),
V. Barone (Director of Scuola Normale Superiore)
Session 1 – Chairperson: B. Mennucci
09:30
10:00
L. D. Barron
Chirality, Magnetism and Light: A Cornucopia of Esoteric Molecular Properties
10:00
10:30
R. Berger
Molecules as Sensitive Probes for Violations of Fundamental Symmetries
10:30
11:00
F. E. Hernandez
From the Theoretical Predictions to the Experimental Demonstration of Two-Photon Circular Dichroism: “Uncovering an Esoteric Non-Linear Optical Property of Chiral Molecules”
11:00
11:30
Coffee break
Session 2 – Chairperson: T. Helgaker
11:30
11:45
C. Rizzo
Cotton-Mouton Experiment vs Theory: A Family Affair
11:45
12:15
D. Sundholm
Magnetically Induced Current Densities and Environmental Contributions to NMR Chemical Shifts
12:15
12:45
J. Vaara
Electron and Nuclear Spin Polarization in Rb-Xe Spin-Exchange Optical Hyperpolarization
12:45
13:00
H. Fliegl
Relating Magnetically Induced Currents to Spectroscopy
13:00
13:15
S. San
Spin and Orbital Effects on the Anapole Susceptibilities of Molecules in Strong Magnetic Fields
13:15
15:15
Lunch+ Poster session
Session 3 – Chairperson: J. Cheeseman
15:15
15:45
K. Ruud
Higher-Order Response Functions: Qualitative Insight and Medium Effects
15:45
16:15
B. Champagne
Second and Third-Order Non-Linear Optical Responses of Small Molecules: Interplay Between Theory and Experiment
16:15
16:30
L. Maschio
Calculation of the Dynamic First Electronic Hyperpolarizability (SHG, Pockels Effect) of Periodic Systems
16:30
16:45
F. Magugliani
When Performance Matters: Bridging Quantum Mechanics, Molecular Dynamics and Coarse-Grained Models through Computational Chemistry
16:45
17:15
Coffee break
Session 4 – Chairperson: C. Daniel
17:15
17:45
L. Gagliardi
Computationally Guided Discovery of Metal-Decorated Metal–Organic Frameworks Active for Catalysis
17:45
18:00
J. Peralta
Magnetic Exchange Couplings in Transition Metal Complexes from Local Spin Rotations
18:00
18:30
J. Autschbach
Chemical Bonding and Magnetic Properties of Selected Actinide Complexes
18:30
18:45
M. Pastore
TDDFT and Multireference Perturbation Theory Calculations of the Optical Absorption Spectrum of a Typical Ru(II) Polypyridyl Complex: Solvation versus Relaxation Effects

Tuesday April 11th


Session 5 – Chairperson: J. Olsen
09:00
9:30
C. Ochsenfeld
Linear- and Sublinear-Scaling Quantum-Chemical Methods
09:30
10:00
C. Angeli
The Electronic Structure with Unpaired Electrons: a Challenge for Theory
10:00
10:15
S. Knecht
New Developments of Matrix-Product State Wavefunction
10:15
10:30
E. Ronca
Density Matrix Renormalization Group Based Methods for the Simulations of Spectra of Strongly Correlated Systems in Quantum Chemistry
10:30
10:45
L. Frediani
Show Me Your Basis and I Will Tell You how Wrong You Are
10:45
11:15
Coffee break
Session 6 – Chairperson: L. Di Bari
11:15
11:45
J. Crassous
Chiral Multifunctional Molecules Based on Elicenes
11:45
12:15
B. Fernandez
Evaluation of Electron Circular Dichroism Spectra in Poly(phenylacetylene)s
12:15
12:45
M. M. Cid
Axially Chiral Shape-Persistent Containers as Encapsulating Agents: Chiral Cages and Allenophanes
12:45
13:00
N. Holmgaard List
Revisiting the Chiroptical Properties of a Well-Known Minor-Groove Binder
13:00
15:00
Lunch+ Poster session
Session 7 – Chairperson: R. Zanasi
15:00
15:30
C. Puzzarini
Molecular Properties: A Joint Quantum-Chemistry and Rotational Spectroscopy Approach
15:30
16:00
T. Bondo Pedersen
Esoteric or Exoteric? Gauge invariance, Time Propagation, and Coupled-Cluster Theory
16:00
16:30
K. Kristensen
Simplified Natural Transition Orbital Framework for Large-scale Coupled-Cluster Excitation Energy calculations (SNOFLEx)
16:30
17:00
T. D. Crawford
Properties, Pisa, and (Love) Pictures
17:00
17:30
Coffee break
Session 8 – Chairperson: R. Cammi
17:30
18:00
J. Kongsted
Excited States in Complex Systems through Polarizable (Density) Embedding
18:00
18:15
G. Prampolini
Development of QMD-FFs: From Intermolecular Interactions to Condensed Phase Properties
18:15
18:30
M. Caricato
How Number of Layers and Relative Position Modulate the Interlayer Electron Transfer in π-Stacked 2D Materials
20:00
Social Dinner
Restaurant La Clessidra, Via del Castelletto 26/30 Pisa, more info here

Wednesday April 12th


Session 9 – Chairperson: P. Decleva
09:00
9:30
L. Avaldi
Spectroscopy and Dynamics of Molecules of Biological Interest
09:30
10:00
R. Improta
Understanding the DNA Photoactivated Dynamics: the Contribution of Computational Spectroscopy
10:00
10:15
M. Odelius
Core-Level Spectrum Simulations of Ultra-fast Dynamics
10:15
10:30
D. R. Rehn
Resonant Inelastic X-ray Scattering Amplitudes in the ADC/ISR Framework
10:30
10:45
B. Jansik
Accelerating Hybrid Total FETI Solver by Local Schur Complement Method
10:45
11:15
Coffee break
Session 10 – Chairperson: H. Ågren
11:15
11:45
C. Hättig
Ultrafast Excited-State Dynamics of Berenil: A Combined ADC(2) and Experimental Study
11:45
12:15
N. Rega
Photoreactivity Understood by Time Resolved Vibrational Analysis and Excited State Ab-initio Molecular Dynamics
12:15
12:30
J. Cerezo
Simulation of Electronic Spectra of Flexible Molecules Using an Adiabatic Approximation and a Quantum-Classical Approach
12:30
12:45
I. Rivalta
Towards Accurate Simulations of 2D Electronic Spectroscopy
12:45
13:00
F. Plasser
Excited State Wavefunction Analysis: From Practical Tools to Esoteric Effects
13:00
14:15
Lunch
Session 11 – Chairperson: V. Carravetta
14:15
14:45
J. Gauss
Beyond the Born-Oppenheimer Approximation: Perturbative Quantum-Chemical Treatments
14:45
15:15
H. Koch
Recent Developments of Multi-Level Coupled Cluster Core-Excitations
15:15
15:45
D. Yeager
Recent Developments And Applications With The Complex Scaled Multiconfigurational Spin-Tensor Electron Propagator Method (CMCSTEP)
15:45
16:15
Coffee Break
Session 12 – Chairperson:  M. Jaszuński
16:15
16:45
M. Pecul
Chirality of Excited State: Spin-Allowed and Spin-Forbidden Transitions
16:45
17:15
N. Lin
Time-Independent and Time-Dependent Approaches to the Study of Vibrationally-Resolved Molecular Spectroscopies
17:15
17:30
F. Egidi
Anharmonicity Effects on Electronic Excited States: A Perturbative Treatment for the Accurate Modeling of Spectroscopic Properties
Closing