May 2011 at 15.00, Aula
3, Dr. Victor Geskin, Service de Chimie des Matériaux Nouveaux, Université
de Mons, Belgium,“Modeling the behavior of organic molecules at and
between inorganic surfaces: quantum chemistry at experimentalists' service.”
May 2011 at 15.00, Aula 3,
Prof. Mark Wilson, Department of Chemistry, University of Durham, United
Kingdom:“New insights from molecular simulation: understanding self
assembly and generating chirality from achiral systems.”
1 February 2011 at 14.30,
Aula 2, Dr.Julien Idé, Université
de Bordeaux, Institut des Sciences Moléculaires, Bordeaux, France:"Supramolecular
Organization and Charge Transport Properties of Self-Assembled Pi-Pi Stacks
of Perylene Diimide Dyes"
9 December 2010 at 15.00,
Aula 3, Prof. Dean R. Evans, Air Force Research Laboratory, Materials and
Wright-Patterson Air Force Base, Ohio, USA: "Making the World's
Smallest Ferroelectric Nanoparticles"
6 December 2010 at
15.00, Aula 2, Prof. Paolo Samorì, Institut
Universitaire de France, Deputy Director Institut de Science et d'Ingénierie
Supramoléculaires (I.S.I.S.), Université de Strasbourg &
CNRS, Strasbourg (France) :"Nanochimica: da singole molecole a
materiali supramolecolari multifunzionali"
8 November 2010 at 15.00,
Aula 2, Prof. Charles Rosenblatt, Case
Western Reserve University, Cleveland, OH, USA : "Surface
chirality and liquid crystals".
Abstract: Chirality and its consequences,
such as optical rotatory power, most often occur when inversion symmetry
is absent in the constituent components, such as molecules or self-assembled
structures. But this is not an absolute requirement: Achiral molecules have
been shown to self-organize into macroscopically chiral phases, and chiral
molecules such as DNA have been used as templates to induce chirality in
inherently achiral materials. In this talk I will discuss how we mechanically
generate chirality in two dimensions, with consequences at the molecular
level, by nanoscribing a polymer-coated substrate. Here 2D chirality is
defined as the inability to superpose an object onto its mirror image by
rotation and translation within a plane; the letter “F” is chiral
in 2D, whereas the letter “E” is achiral. We then coat the scribed
surface with a liquid crystal and, by measuring the molecular rotation as
a function of applied field -- this is the so-called "electroclinic
effect" -- we demonstrate not only the existence of mechanically generated
surface chirality, but also determine its relative strength. In a related
project, we demonstrate and quantify how carbon nanotubes can induce bulk
chiral effects in a neighboring achiral liquid crystal, including an electroclinic
effect and a bulk twist distortion in the nematic phase.
October 2010 at 14.00, Biblio Chimica Fisica,
Prof. Mikhail Osipov, Head of the Continuum Mechanics and Liquid Crystal
Group, Department of Mathematics, University of Strathclyde, UK: "Possibility
of ferroelectric ordering in the chiral biaxial nematic phase"
June 2010 at 14.00, Aula
3 Dr. Francesca Costanzo, Dipartimento di Chimica Fisica e Inorganica, Università
di Bologna: "Application of plane-wave DFT approaches to solid
state and biochemistry studies"
26 April 2010 at 15.00,
Dr. Yoann Olivier , Laboratory for Chemistry
of Novel Materials, University of Mons-Hainaut, BE: "Molecular
Insights on Charge Transport in Conjugated Materials for Applications in
2009 at 11.00, Aula 3: Dr.
Adriana Pietropaolo, ETH Zurich, Computational Science, Lugano, Switzerland
and Università di Catania, : "Free energy landscape using
metadynamics: unravelling the different stability of the D-Trehalose bound
to L and D-carnosine forming copper(II) dimers"
6 May 2009 at 11.00, Aula
3, Prof. Mikhail
Osipov, Head of the Continuum Mechanics and Liquid Crystal Group, Department
of Mathematics, University
of Strathclyde, UK: "General formulae for Frank elastic constants.
How are they derived?"
2009 at 15.00: Dr. Sameet K. Shriyan, Nanosoft Lab, Dept. of ECE, Drexel
University, Philadelphia, PA, USA, "Improved electro-optical response
of PDLC doped with oxidised multi-wall nanotubes"
2009 at 11.00, Dr. Otello
M. Roscioni , Department of Chemistry, University of Southampton (UK), "A
Close Look at Heterogeneous Catalysts, using Theoretical Simulations of
2009 at 15.00, Dr. Enrico
Da Como, Photonics and Optoelectronics Group, Department of Physics and
Ludwig-Maximilians-Universität, Munich (Germany), "Revisiting
charge transfer excitons: the case of conjugated polymers mixed with fullerenes"
2009 at 15.00, Dr. Emel Kilit,
Department of Physics, Middle East Technical University, Ankara, Turkey,
"Analyzing properties close to the phase transitions in some liquid
- 9 December 2008 at
12.00, Prof. Raffaele Guido
Della Valle, Dipartimento di Chimica Fisica e Inorganica, Università
di Bologna,"Crystal Structure Prediction
- 23 October 2008 at
15.30, Aula 8 : Dr. Juho Lintuvuori,
Department of Chemistry, University of Durham, UK, "Soft-core interaction
model for coarse grained simulations of liquid crystals and self-organising
- 15 October 2008 at 11.00, Aula 8 "Padoa":
Dr. Masanao Goto, "Takezoe and
Ishikawa Lab", Department of Organic and Polymeric Materials Tokyo Institute
of Technology, Japan, "Carrier transport simulation in the system
of the biaxial Gay-Berne potential"
- 16 June 2008 at 11.00:
Dr. Kenji Kiyohara,
Senior Research Scientist, Artificial Cell Research Group, Research Institute
for Cell Engineering, AIST, Osaka, Japan, Molecular
Simulations of interfaces. Surface anchoring of Liquid Crystals and voltage-induced
stress in porous electrodes.
- 8 April 2008 at 12.00,
Aula 8: Dr.Philippe Marsal , Laboratory for the Chemistry of Novel Materials,
Université de Mons-Hainaut, Belgium, "Theoretical
study of Triplet excited states in Oligothiophenes"
- 28 March 2008 at 15.00,
Aula 8: Dr. Patrick Brocorens, Service de Chimie des Matériaux Nouveaux,
Université de Mons-Hainaut and ASPO (Association for the Study of Peak
Oil and Gas) Belgium, "Do
the high oil prices signal that we have reached Peak Oil?"
- 19 March 2008 at 14.30:
Dr. Adriana Pietropaolo, Dipartmento
di Chimica, Università di Catania, "Structure Determination
of proteins and peptides in solution: Simulation, Chirality and NMR studies"
- 20 February 2008 at
11.00: Prof. Mark R. Wilson,
Department of Chemistry, University of Durham, UK, "Computer simulations
of soft self-organising molecular materials" (abstract)
- 16 January 2008 at
12.00: Dr. Patrick Brocorens,
Service de Chimie des Matériaux Nouveaux, Université de Mons-Hainaut,
Belgium: "Modelling of the
of Thiophene-based Oligomers".
2007 at 11.00: Dr. Antonio Pizzirusso, Dipartimento di Chimica Fisica e
Inorganica, Università di Bologna: "Computer simulation
of solutes in a nematic solvent".
2007 at 15.00: Dr. Antonio
Monari, Dipartimento di Chimica Fisica e Inorganica, Università di
Bologna: "High level computation on small systems: 1) Lithium Clusters
and the 'no-pair' bonding. 2) The Precursor of Metal Insulator Transition
in Li chains.".
2007 at 12.00: Dr. Domenico
Summa, Dipartimento di Neuroscienze, Sez. Farmacologia, Università
di Siena: "Protein-thiol substitution or protein dethiolation by
sh/ss exchange Reactions: the albumin model".
2007 at 12.00: Dr. Saeedeh Shoarinejad, Department of Physics, Isfahan University
(IR): " Guest-host interaction of some dye molecules dopant in
liquid crystalline matrix".
2007 at 15.00: Dr. Kashma
Rai, Department of Electrical and Computer Engineering, Drexel University,
Philadelphia (US): Innovative Electro Optic Applications and Morphological
Studies of Holographic Polymer Dispersed Liquid Crystals.
2007 at 15.00, Aula 2: Dr.
Anke Hoffmann, Institut fuer Makromolekulare Chemie Albert-Ludwigs-Universitaet
Freiburg: 2H NMR Studies on Phase Biaxiality in Side-Chain Liquid Crystalline
2007 at 10.30 : Dr. Francesca
Costanzo, Dipartimento di Chimica Fisica e Inorganica, Università
di Bologna: Dinamica molecolare ab initio applicata a molecole in soluzione
e chemisorbite su superfici.
2007 at 15.00, Aula 2 : Dr. P. Marsal, Laboratory
for Photochemistry & Spectroscopy, Chemistry Department, Katholieke
Universiteit Leuven (BE): How a theoretical chemist can help a spectroscopist.
Two experimental problems.
2007 at 11.00, Prof. M. Osipov, Department of Mathematics, University of
Strathclyde, Glasgow (UK): Molecular
models for SmA-Sm C phase transiton: de Vries behaviour and the role of
2007 at 11.00, Dr. Marco Giorgetti, Dipartimento di Chimica Fisica e Inorganica,
Università di Bologna: Spettroscopia di Assorbimento di Raggi X come
sonda strutturale: Introduzione ed Esempi.
6 December 2006 at 11.00,
Dott.sa Adriana Pietropaolo, Dipartimento di Chimica Fisica e Inorganica,
Università di Bologna: Computational approaches for determining
the secondary structures of peptides and proteins: MD and chirality studies
29 November 2006 at 12.00,
Dr. Roberto Berardi, Dipartimento di Chimica Fisica e Inorganica, Università
di Bologna: Computer simulations techniques for Free Energy computations
17 November 2006 at 11.00,
Dott. Matteo Savini, Dipartimento di Scienze e Tecnologie Agroambientali
(DiSTA), Università di Bologna, "Ureg e Ured: Approccio
molecolare e computazionale per lo studio di proteine accessorie dell' Ureasi"
November 2006 at 10.30, Dott.
Gouripeddi Sai Preeti, School of Physics, University of Hyderabad, India,
"A non-Boltzmann Monte Carlo simulation of hybrid films"
October 2006 at 10.00, Dipartimento di Fisica, via Irnerio, 46, Sala Riunioni
: Dott. Giustiniano Tiberio, Dipartimento
di Chimica Fisica e Inorganica, Università di Bologna, "Azobenzene
photoisomerization: modelling and simulations"
September 2006 at 15.00, Dr. Tobias Cramer, Institut für Physikalische
Chemie, Universität Freiburg, DE: "From to
: simulation of charge transfer
in DNA and related materials"
14 July 2006 at 15.00, Dr.
Gregor Skacej, Department of
Physics, University of Ljubljana, Slovenia, Lattice modeling of liquid
29 June 2006 at 15.00, Dr.
Silvia Orlandi, Dipartimento di Chimica Fisica e Inorganica, Università
di Bologna, Molecular models for mesogenic fullerene derivatives.
12 May 2006 at 15.00, Aula
2 Facoltà Chimica Industriale, Dr. Yoann Olivier , Laboratory for
Chemistry of Novel Materials, University of Mons-Hainaut, BE.Monte Carlo
simulations of charge transport in conjugated materials: linking the molecular
and macroscopic visions.
7 March 2006 at 15,00 Prof.
Gianni Bendazzoli, Dipartimento di Chimica Fisica e Inorganica, Univ.
Bologna: Metodi CI di calcolo di forze intermolecolari
17 February 2006 at 11,00,
Aula 2. Prof. Pino Milano, MoLNaC (Modeling Lab for Nanostructures and Catalysis),
Dipartimento di Chimica Università di Salerno: Metodi Multiscala
per la Simulazione di Materiali Polimerici
26 January 2006 at 12,00,
Aula 3. Prof. Riccardo Tarroni, Dipartimento di Chimica Fisica e Inorganica,
Università di Bologna: (I)Tecniche 13C NMR per lo studio di probes
in cristalli liquidi (II) Studio di clusters di SiO2 per mezzo di metodi
14 December 2005 at 12,00
Dr. Marialore Sulpizi, Cambridge University Centre for Computational Chemistry,
Department of Chemistry, University of Cambridge, UK : Ab Initio Molecular
Dynamics Simulations of Redox Reactions: The Marcus Perspective
- Electron transfer reactions are
among the most fundamental chemical processes and are crucial in a number
of important biological processes, such as photosynthesis and cell respiration.
Nature and chemists alike have been tuning electron donor (D) and acceptor
(A) sites or their environments to obtain ET rates and relative D-A
stabilities optimized for a particular task. Here we employ an atomistic
theoretical approach based on molecular mechanics and ab initio molecular
mechanics to quantitative predicts the effects of such modifications
on parameters that control the ET within the Marcus theory perspective.
In particular examples of ruthenium-amine complexes and quinones in
different solvents will be discussed. Our work confirms recent experiments
and helps to rationalize the differences in redox potentials and reorganization
energies due to chemical substitutions and changes in the environments.
30 November 2005 at 15,00:
Dott . Giustiniano Tiberio, Dipartimento di Chimica Fisica e Inorganica,
Università di Bologna, Simulazioni atomistiche e cristalli liquidi:
quello che gli altri non dicono!
3 November 2005, at 12,00:
Dr. Corrado Bacchiocchi, INSTM and Dipartimento di Chimica Fisica e Inorganica,
Università di Bologna, Intra vs. inter-molecular energy transfer
in a condensed phase formed by trifluorene molecules end-capped with perylene.
A Computer Simulation approach
19 September 2005, at 15.00:
Mr. Sholto McLaren, Self-Organising Molecular Systems centre, University
of Leeds, UK, "Discotic liquid crystals, polymers and the complimentary
22 July 2005; 15.00 Dott.
Marco Mazzeo, "Acceleration strategies for molecular simulations."
27 June 2005, at 15.00:
Dott.sa Ilaria Vecchi, "Effect of trans and cis azobenzene-derivatives
on a liquid crystal matrix. An ESR study."
19 May 2005, at 11,00: Dr.
Ozhan Kayacan, Celal Bayar University, Muradiye, Manisa, Turkey, "Tsallis
statistics and its application to nematic liquid crystals."
22 April 2005, at 15,00:
Dott. Davide Micheletti, Dipartimento di Chimica Fisica, Università
di Bologna, "Constant Force Monte Carlo Simulations"
22 February 2005 at 15,00:
Dr. Francesca Costanzo, Dipartimento di Chimica Fisica, Università
"Cation-Pi interaction betweeen Phenylalanine and Na+ cation in
water: from classical MD to ab initio MD"
18 January 2005, 15,30:
Dr. Luca Muccioli, Dipartimento di Chimica Fisica, Università di
Bologna, "Soft molecular models for liquid crystals",