Seminars

Upcoming

Title

2018

Title

Dr. Antony Stasyuk
(Institut de Química Computacional i Catàlisi)

Date: 2018-11-21  15:30
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Photoinduced charge shift in Li+ doped giant nested fullerenes (abstract)

Dr. Ferran Feixas
(Institut de Química Computacional i Catàlisi)

Date: 2018-11-21  15:30
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Farewell to Docking: Accelerating ligand binding and unbinding with molecular dynamics simulations (abstract)

Jean-Pierre Oudsen
(Van ’t Hoff Institute for Molecular Sciences, University of Amsterdam (UvA)(The Netherlands))

Date: 2018-10-25  15:30
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Combining theory and experiment, an X-ray absorption spectroscopy study on iron polymerization catalysts (abstract)

María A. Izquierdo
(Zernike Institute for Advanced Materials
University of Groningen (The Netherlands))

Date: 2018-10-23  15:30
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Non-radiative decay paths in optoelectronic materials: A TDDFT and CASPT2 study (abstract)

Prof. Andy Borovik
(University of California (USA))

Date: 2018-09-17  12:00
Location: Aula Magna, Facultat de Ciències


 
Molecular Complexity and Inorganic Chemistry: Utilizaing Non-Covalent Interactions to Control Function (abstract)

Prof. Josene Toldo
(Uppsala University (Sweden))

Date: 2018-07-05  15:30
Location: Sala IQCC, Edifici Monturiol


 
A Three-state model for Photo-Fries rearrangement (abstract)

Prof. Mats Tilset
(University of Oslo (Norway))

Date: 2018-06-20  12:00
Location: Aula E8, Facultat de Ciències


 
Small-molecule chemistry at Au(III)

Prof. Nicholas J. Turner
(Manchester Institute of Biotechnology (United Kingdom))

Date: 2018-06-12  
Location:


 
Design and evolution of new biocatalysts for organic synthesis (abstract)

Prof. Sabine L. Flitsch
(Manchester Institute of Biotechnology (United Kingdom))

Date: 2018-06-12  
Location:


 
Design and implementation of de novo biosynthetic cascades (abstract)

Dr. Jesús Acapulco
(University of Oxford (United Kingdom))

Date: 2018-06-08  12:00
Location: Sala IQCC, Edifici Monturiol


 
Nucleation and Growth of Boron Nitride Nanotubes (abstract)

Prof. James Mayer
(Yale University (USA))

Date: 2018-05-29  12:00
Location: Aula Magna (Facultat de Ciències)


 
Adventures in Proton-Coupled Electron Transfer, from molecules to nanocrystals

Dr. Matthias Lein
(Victoria University of Wellington (New Zealand))

Date: 2018-05-10  12:00
Location: aula E10, Facultat de Ciències


 
A Free Energy Decomposition Analysis (abstract)

Prof. Luis Echegoyen
(University of Texas – El Paso (USA))

Date: 2018-05-09  
Location:


 
From Serendipitous Discoveries to Practical Applications: The Buckyball Story

Prof. Josep M. Poblet
(Universitat Rovira i Virgili (Tarragona, Spain))

Date: 2018-04-27  10:45
Location: Sala de Graus, Facultat de Ciències


 
Computational Modelling of Polyoxometalates: From Redox Properties to Photocatalysis

Prof. Luis Echegoyen
(University of Texas – El Paso (USA))

Date: 2018-04-18  16:00
Location: Sala de Graus, Facultat de Ciències


 
Buckyball Maracas: New Endohedral Fullerene Structures, Reactivity and Supramolecular Interactions

Prof. Sergio Castillón
(Universitat Rovira i Virgili)

Date: 2018-03-20  12:00
Location: Aula E8


 
Métodos de síntesis de vinilaziridinas con y sin metales de transición

Prof. Sam P. de Visser
(The University of Manchester)

Date: 2018-03-15  11:30
Location: Sala de Graus


 
Nonheme iron hydroxylases and halogenases: How does the protein influence the product distributions? (abstract)

Prof. Lutz Ackermann
(Georg-August-Universitaet Goettingen (Germany))

Date: 2018-02-22  16:30
Location: Sala de Graus, Facultat de Ciències


 
Selectivity Control in C-H Activation

Dra. Alicia Casitas
(Institut Català d’Investigació Química (Tarragona, Spain))

Date: 2018-02-15  12:00
Location: Aula E8, Facultat de Ciències


 
Cleavage of stron sigma-bonds mediated by low-valent base metal complexes: from fundamental organometallic studies to photocatalysis

2015-2017

Title

Prof. Karol Grela
(University of Warsaw (Poland))

Date: 2017-12-21  12:30
Location: Aula Magna, Facultat de Ciències


 
Making olefin metathesis work: current advances and retreats

Dr. Arkaitz Correa
(Euskal Herriko Unibertsitatea (Basque Country, Spain))

Date: 2017-11-20  11:30
Location: Sala de Graus, Facultat de Ciències


 
Merging Heterocyclic Chemistry & Sustainable C-H Functionalization

Prof. David J. Tozer
(Durham University (United Kingdom))

Date: 2017-11-16  16:00
Location: Sala de Graus, Facultat de Ciències


 
Density functionals from density scaling

Dr. Leonardo Belpassi
(University of Perugia (Italy))

Date: 2017-11-15  16:00
Location: Sala de Graus, Facultat de Ciències


 
Bond analysis in a relativistic framework: charge displacement analysis via natural spinors for chemical valence (abstract)

Prof. Dr. Petra Imholf
(Freie Universität Berlin (Germany))

Date: 2017-10-27  
Location:


 
How networks can help understanding enzymatic function

Dr. Jordi Frigola
(Institut d’Investigació Biomèdica de Girona Dr. Josep Trueta (Girona, Spain))

Date: 2017-03-29  12:00
Location: Sala de Graus, Facultat de Ciències


 
Replicative helicase, a key player of chromosome replication (abstract)

Dr. Sam P. de Visser
(University of Manchester (United Kingdom))

Date: 2017-03-15  11:30
Location: Sala de Graus, Facultat de Ciències


 
Nonheme iron hydroxylases and halogenases: How does the protein influence the product distributions? (abstract)

Prof. Célia Fonseca Guerra
(Vrije Universiteit (The Netherlands))

Date: 2017-02-22  17:00
Location: Sala de Graus, Facultat de Ciències


 
The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best (abstract)

Dr. Julia Contreras-Garcia
(Université Pierre-et-Marie Curie (France))

Date: 2017-02-16  12:45
Location: Aula E10, Facultat de Ciències


 
From quantum topology and bond alternation to topological insulators (abstract)

Dr. Sara H. Kyne
(University of Lincoln (United Kingdom))

Date: 2017-02-07  12:30
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Iron catalyzed atom transfer radical addition reactions (abstract)

Dr. Lucia Viglianti
(Hong Kong University of Science and Technology (China))

Date: 2017-01-17  13:00
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Aggregation-Induced Emission (AIE) phenomenon: organic molecules shine with a new “light” (abstract)

Dr. Joaquim Jornet Somoza
(Euskal Herriko Unibertsitatea (Basque Country, Spain))

Date: 2016-12-20  11:00
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
TD-DFT Study on Light Harvesting Systems: LHC-II case (abstract)

Dr. David Mendive-Tapia
(Université de Montpellier (France))

Date: 2016-10-28  12:00
Location: Sala IQCC, Edifici Narcís Monturiol, Parc Científic i Tecnològic


 
Towards a systematic convergence of multi-layer (ML) multi-configuration time-dependent hartree nuclear wavefunctions: the ML-spawning algorithm (abstract)

Dr. Giovanni Li Manni
(Max Planck Institute for Solid State Research)

Date: 2016-10-04  16:00
Location: Sala de Graus


 
Stochastic-CASSCF and Multi-Configuration Pair-Density Functional Theory: A new era for strongly correlated molecular systems (abstract)

Doctorand Olaf Cussó
(IQCC)

Date: 2016-06-20  10:30
Location: Sala de Graus


 
Highly enantioselective epoxidation with hydrogen peroxide and biologically inspired iron and manganese catalysts

Dr. Josep Maria Luis
(IQCC)

Date: 2016-06-15  12:00
Location: Sala IQCC


 
On the physical origins of the electronic and vibrational (hyper)polarizabilities

Dr. Marcel Swart
(IQCC)

Date: 2016-06-01  12:00
Location: Sala IQCC


 
Metal-ligand bonding patterns in metal-oxo/nitrene systems

Dr. Miquel Solà
(IQCC)

Date: 2016-05-18  12:00
Location: Sala IQCC


 


Dr. Lluís Blancafort
(IQCC)

Date: 2016-05-04  12:00
Location: Sala IQCC


 


Dr. Sílvia Simon
(IQCC)

Date: 2016-04-27  12:00
Location: Sala IQCC


 


Dr. Pedro Salvador
(IQCC)

Date: 2016-04-06  12:00
Location: Sala IQCC


 


Doctorand Juan Pablo Martínez
(IQCC)

Date: 2016-03-30  12:00
Location: Sala IQCC


 


Dr. Ferran Feixas
(IQCC)

Date: 2016-03-09  12:00
Location: Sala IQCC


 


Doctorand Ouissam El Bakouri
(IQCC)

Date: 2016-02-24  12:00
Location: Sala IQCC


 


Doctorand Abril Castro
(IQCC)

Date: 2016-02-10  12:00
Location: Sala IQCC


 
Four-component Relativistic NMR calculations in trans-Platinum Complexes (abstract)

Doctorand Verònica Postils
(IQCC)

Date: 2016-01-13  12:00
Location: Sala IQCC


 
Alternative oxidants for cytochrome P450.
A QM/MM study of the ability of compound I and compound II to catalyse hydrogen-abstraction and hydride-transfer processes

Dr. David J. Nelson
(University of Strathclyde)

Date: 2015-12-09  12:00
Location: Sala de Graus


 
Structure/Activity Relationships in Catalytic C-H and C-X
Functionalisation Reactions (abstract)

Dr. Marc Garcia-Borràs
(IQCC)

Date: 2015-12-02  12:00
Location: Sala IQCC


 
MetalEnzDesign: Multiscale Modeling Strategies for Designing Functional Redox Metalloenzymes (abstract)

Doctorand Adrià Romero
(IQCC)

Date: 2015-11-23  12:00
Location: Sala IQCC


 
Catalase activity of Manganese(III) complexes (abstract)

Dr. Sílvia Osuna
(IQCC)

Date: 2015-11-17  13:00
Location: Sala IQCC


 
Network models for the computational design of enzymes (abstract)

Dr. Albert Poater
(IQCC)

Date: 2015-11-12  12:00
Location: Sala IQCC


 
On the Mechanism of the Dual Metal Catalysis (abstract)

Doctorand Gerard Sabeña
(IQCC)

Date: 2015-10-22  16:00
Location: Sala de Graus


 
HIGH-VALENT NON-HEME TOSYLIMIDO-IRON (IV) SPECIES IN TACN-BASED N5-PENTADENTATE LIGANDS (abstract)

Doctorand Juan Pablo Martínez
(IQCC)

Date: 2015-10-22  16:00
Location: Sala de Graus


 
Partial Charge Transfer States in Fullerene Dye-Sensitized Solar Cells (abstract)

Dr. Sergei F. Vyboishchikov
(IQCC)

Date: 2015-10-14  12:00
Location: Sala IQCC


 
Exchange and correlation in spherically confined atoms (abstract)

Doctorand Ferran Acuña
(IQCC)

Date: 2015-09-30  12:00
Location: Sala IQCC


 
Iron – Cerium adducts as intermediates in the water
oxidation reaction (abstract)

Prof. Wesley R Browne
(University of Groningen)

Date: 2015-07-28  16:00
Location: Sala de Graus


 
Shedding light on mechanisms in catalysis (abstract)

Doctorand Olaf Cussó
(IQCC)

Date: 2015-06-09  16:00
Location: Aula E8


 
Impact of electronic properties and additives in asymmetric epoxidation reactions using iron complexes and H2O2 (abstract)

Doctoranda Ewelina Haraburda
(IQCC)

Date: 2015-06-09  16:00
Location: Aula E8


 
[2+2+2] Cycloaddition reactions involving allenes catalysed by rhodium (abstract)

Dr. Frederic Banse
(Université Paris-Sud)

Date: 2015-06-04  15:30
Location: Sala de Graus


 
Bioinspired activation of small molecules using nonheme iron complexes

Prof. Miquel Solà
(IQCC)

Date: 2015-06-01  13:00
Location: Sala IQCC


 
OTTOSSON’S CUBE (abstract)

Dr. Balazs Pinter
(Vrije Universiteit Brussel )

Date: 2015-05-25  12:30
Location: Sala IQCC


 
Understanding the thermodynamic driving force for ligand-based redox-activity conceptual rules for designing redox active ligands (abstract)

Dr. Josep Maria Luis
(IQCC)

Date: 2015-05-11  12:30
Location: Sala IQCC


 
A comparison of property-oriented basis sets for the computation of electronic and vibrational hyperpolarizabilities (abstract)

Dr. Josep Cornellà
(ICIQ)

Date: 2015-04-24  12:00
Location: Aula E8


 
Nickel Catalysts for the Activation of C–O Bonds and CO2: From Mechanistic Studies to Synthetic Applications

Dr. Ferran Feixas
(IQCC)

Date: 2015-04-13  12:30
Location: Sala IQCC


 
Unraveling the secrets of protein (un)folding:
Dynamics and Free energy landscape (abstract)

Dr. Guido Clever
(Georg-August-Universität Göttingen)

Date: 2015-04-09  16:00
Location: Sala de Graus


 
Switchable and Allosteric Guest Binding in Self-Assembled Coordination Cages

Prof. Stefano Di Stefano
(Università di Roma La Sapienza)

Date: 2015-03-12  11:30
Location: Sala de Graus


 
Theoretical Aspects of Ring-Chain Equilibria and Implications for Real Dynamic Libraries (abstract)

Doctoranda Abril C. Castro
(IQCC)

Date: 2015-03-09  12:30
Location: Sala IQCC


 
Computational study of Nuclear Magnetic Resonance of (in)organic compounds

Doctorand Marc Garcia-Borràs
(IQCC)

Date: 2015-02-23  12:30
Location: Sala IQCC


 
Enantiospecific formation of trans-fulleropyrrolidines

Dr. Eduard Matito
(IQCC)

Date: 2015-02-09  12:30
Location: Sala IQCC


 
Understanding and quantifying electron correlation (abstract)

Doctoranda Verònica Postils
(IQCC)

Date: 2015-02-02  12:30
Location: Sala IQCC


 
New Nickel-based catalyst and new mechanism for alkene hydrosilylation processes (abstract)

Doctorand Juan Pablo Martínez
(IQCC)

Date: 2015-01-12  12:30
Location: Sala IQCC


 
Miyaura-Suzuki on C60, how? (abstract)

2010-2014

Title

Mr. Stepan Stepanovic
(University of Belgrade)

Date: 2014-12-16  12:00
Location: Sala de Graus


 
DFTstudy of spin state preferences in substitueted polypyrazolylborato transition metal complexes (abstract)

Doctoranda Marta Soler
(IQCC)

Date: 2014-12-16  15:30
Location: Sala de Graus


 
Peptide conjugates containing chlorambucil or tetradentate aminopyridine ligands for anticancer treatment (abstract)

Doctoranda Marta González-Bártulos
(IQCC)

Date: 2014-12-16  15:30
Location: Sala de Graus


 
N-based ligands with intracellular oxidative activity as potential anti-tumor agents (abstract)

Doctorand Mauricio Rodríguez-Mayorga
(IQCC)

Date: 2014-12-15  12:30
Location: Sala IQCC


 
Flanking the DFT catastrophe for NLOP with RHO.OPS.1.1 (abstract)

Dr. Eloy Ramos-Cordoba
(IQCC)

Date: 2014-11-24  12:30
Location: Sala IQCC


 
A new index for electron correlation (abstract)

Doctorand Adrià Romero
(IQCC)

Date: 2014-11-10  16:30
Location: Sala IQCC


 
Mechanisms of action of salen-manganese antioxidant complexes: the catalase reaction to neutralize oxygen species (abstract)

Dr. Sílvia Osuna
(IQCC)

Date: 2014-10-27  16:30
Location: Sala IQCC


 
Conferring natural enzymes new synthetically useful functionalities (abstract)

Prof. Massimo Bietti
(Universitat Rome tor Vergata)

Date: 2014-09-25  12:30
Location: aulari CE Girompren


 
Reactions of the Cumyloxyl Radical with Amides and Hydrogen Bonded Phenols. The Role of Structural and Medium Effects on the Hydrogen Atom Transfer Reactivity and Selectivity

Dr. Fabrizio Santoro
(CNR Pisa (Italy))

Date: 2014-09-18  16:00
Location: FC C1-E2


 
RECENT PROGRESSES TOWARDS THE TIME-DEPENDENT CALCULATION OF VIBRONIC SPECTRA OF FLEXIBLE AND (OR) NONADIABATIC SYSTEMS (abstract)

Dr. Graham A. Worth
(Birmingham University (UK))

Date: 2014-09-18  16:00
Location: FC C1-E2


 
Quantum Dynamics Simulations of Photo-excited Molecules – From Grid-based to Direct Dynamics (abstract)

Dr. Tomás Rocha-Rinza
(CINESTAV)

Date: 2014-07-15  12:00
Location: Sala de Graus


 
Some applications and developments within the QTAIM and IQA

topological methods (abstract)


Zsuzsanna Benda
(Eötvös University)

Date: 2014-07-15  13:00
Location: Sala de Graus


 
Details of the Excited State Potential Energy Surfaces of Adenine by Coupled-Cluster Techniques (abstract)

Prof. Jacek Styszynsky
(University of Szczecin)

Date: 2014-07-08  12:00
Location: Sala de Graus


 
Relativistic effects in molecules: metal carbonyl cations [M(CO)n]

x+ (abstract)


Dr. Ferran Feixas
(IQCC)

Date: 2014-06-23  16:00
Location: Sala de Graus


 
ACCELERATED MOLECULAR DYNAMICS: A VERSATILE TOOL TO STUDY PROTEIN DYNAMICS, PROTEIN FOLDING AND BIOMOLECULAR RECOGNITION (abstract)

Doctorand Marc Garcia-Borràs
(IQCC)

Date: 2014-06-17  16:00
Location: Sala de Graus


 
The Key Role of Aromaticity in Determining the Molecular Structure and Reactivity of (Endohedral Metallo)Fullerenes (abstract)

Doctorand Marc Font
(IQCC)

Date: 2014-06-17  16:30
Location: Sala de Graus


 
Aryl halide macrocyclic model substrates for mechanism elucidation of coinage
metal-catalysed cross-coupling reactions (abstract)

Dr. Eduard Matito
(IQCC)

Date: 2014-06-09  16:00
Location: Sala de Graus


 
New stringent conditions for the cumulant matrix (abstract)

Dr. Maja Gruden-Pavlovic
(University of Belgrade)

Date: 2014-05-29  12:00
Location: Sala de Graus


 
Density Functional Theory and Intrinsic Distortion Path in the analysis of the Jahn-Teller effect (abstract)

Doctorand Antony Stasyuk
(Warsaw University)

Date: 2014-05-26  16:00
Location: Sala de Graus


 
Acidic C-H bond as proton donor in excited-state intramolecular
proton transfer
(abstract)

Dr. Marko Hapke
(Universität Rostock)

Date: 2014-05-19  16:00
Location: Sala de Graus


 
Synthesis and catalysis of Co(I)-complexes in cycloaddition reactions – Photochemistry and more

Doctorand Ferran Acuña
(IQCC)

Date: 2014-05-12  16:00
Location: PCiT Aulari 2


 
Computational mechanistic study of the water
reduction reaction by cobalt catalysts based on
aminopyridine ligands (abstract)

Dr. Lynn Kamerlin
(Uppsala University, Sweden)

Date: 2014-05-12  12:00
Location: Sala de Graus


 
Chemically-Driven Protein Evolution in the Alkaline Phosphatase Superfamily (abstract)

Doctorand Marc Garcia-Borràs
(IQCC)

Date: 2014-04-28  16:00
Location: PCiT Aulari 2


 
Determining Factors of the Regioisomeric Ratios of
M3N@Ih-C80 Fulleropyrrolidines (abstract)

Dr. Carles Ayats
(Institut Català d’Investigacions Químiques)

Date: 2014-04-25  12:00
Location: Aula E4


 
Supported Organocatalysts for Enantioselective Reactions in Continuous Flow

Dr. Julia Contreras-Garcia
(CNRS)

Date: 2014-04-10  11:00
Location: Sala de Graus


 
Understanding the fundamental role of pi/pi, sigma/sigma, and sigma/pi dispersion interactions in shaping carbon-based Materials (abstract)

Prof. Dr. Ricardo Mata
(Georg-August-Universität Göttingen)

Date: 2014-04-08  12:00
Location: Sala de Graus


 
A hierarchy of embedding approaches for the study of molecular properties (abstract)

Dra. Sílvia Simon
(IQCC)

Date: 2014-04-07  16:00
Location: PCiT Aulari 2


 
From Dihydrogen Bonded Systems to Hydrogen Storage Materials (abstract)

Doctorand Sergi Ruiz
(IQCC)

Date: 2014-03-31  16:00
Location: PCiT Aulari 2


 
Improved Strategies for Modelling and Simulation of Electronically Excited States:
Conical Intersection Optimization with a Double Newton-Raphson Algorithm and
Optical Control of Fulvene Photophysic (abstract)

Dr. Agustí Lledó Ponsati
(IQCC)

Date: 2014-03-25  16:00
Location: Sala de Graus


 
A Tale of Two Cities. Research Endeavours in the Fields of Organometallic and Supramolecular Chemistry (abstract)

Prof. Kara Bren
(University of Rochester, USA)

Date: 2014-03-20  12:00
Location: Sala de Graus


 
Engineered Cytochromes for Solar Fuels (abstract)

Doctoranda Laia Guillaumes
(IQCC)

Date: 2014-03-18  16:00
Location: Sala de Graus


 
The influence of the number of π electrons on hydrogen bonds in Adenine-Thymine and derivative systems (abstract)

Doctorand Zoel Codolà
(IQCC)

Date: 2014-03-18  16:30
Location: Sala de Graus


 
Evidence for an Oxygen Evolving Fe–O–Ce Intermediate
in Iron-Catalysed Water Oxidation
Evidence for an Oxygen Evolving Fe–O–Ce Intermediate
in Iron-Catalysed Water Oxidation
(abstract)

Doctorand Mauricio Rodríguez
(IQCC)

Date: 2014-03-17  16:00
Location: PCiT Aulari 2


 
GGA’s role in electronic correlation in two-electron
harmonium atom and a new electron correlation tool. (abstract)

Dr. Josep Maria Luis
(IQCC)

Date: 2014-03-03  16:00
Location: PCiT Aulari 2


 
Advances and future prospects in the theoretical evaluation of Nonlinear optical properties (abstract)

Dr. Josep Llaveria
(University of Bristol)

Date: 2014-02-18  12:00
Location: Aula E6


 
SYNTHESIS OF NATURAL PRODUCTS BY TRANSITON METAL-CATALYZED REACTIONS

Doctorand Eloy Ramos
(IQCC)

Date: 2014-02-17  16:00
Location: PCiT Aulari 2


 
Characterization and quantification of polyradical character (abstract)

Doctoranda Laia Guillaumes
(IQCC)

Date: 2014-02-03  16:00
Location: PCiT Aulari 2


 
The influence of the number of π electrons on hydrogen bonds in Adenine-Thymine and derivative systems

Dr. Lluís Blancafort
(IQCC)

Date: 2014-01-27  16:00
Location: PCiT Aulari 2


 
The response of the electronic structure to electronic excitation and double bond torsion: a combined QTAIM, stress tensor and MO perspective (abstract)

Prof. Matthias Bickelhaupt
(VU University Amsterdam, Netherlands)

Date: 2014-01-24  12:00
Location: Aula E8


 
Halogen Bonds and the sigma-Hole Myth (abstract)

Dr. Eugeni Roura
(University of Queensland)

Date: 2013-12-19  12:00
Location: Sala de Graus


 
Molecular and computational biochemistry in the hunt for the real cola taste without sugar (abstract)

Dr. Robert Zalesny
(Wrocław University of Technology)

Date: 2013-12-19  13:00
Location: Sala de Graus


 
Physical origins of interaction-induced electric dipole properties of molecular complexes (abstract)

Doctorand Erik Díaz-Cervantes
(IQCC)

Date: 2013-12-17  16:00
Location: PCiT Aulari 2


 
Design of anticancer drug-transport-nanodevices and a model for their interaction with proteins overexpressed in neoplastic cells (abstract)

Doctorand Sergi Ruiz-Barragan
(IQCC)

Date: 2013-12-16  15:30
Location: Sala de Graus


 
Photophysics of fulvene under the non-resonant Stark effect. Shaping the conical intersection seam (abstract)

Doctoranda Magda Parera
(IQCC)

Date: 2013-12-16  15:30
Location: Sala de Graus


 
Rh(I)-catalyzed [2+2+2] cycloaddition reactions: methodological and mechanistic studies (abstract)

Doctoranda Verònica Postils
(IQCC)

Date: 2013-12-09  16:00
Location: PCiT Aulari 2


 
Mechanistic Study of C-H Hydroxylation Reactions by Fe(XPyTACN) Catalyst. Rebound Mechanism vs. Asynchronous Concerted Process (abstract)

Dr. Jordi Solà
(Institut de Química Avançada de Catalunya (IQAC-CSIC))

Date: 2013-12-05  12:30
Location: Sala de Graus


 
A short walk through Supramolecular Chemistry (abstract)

Doctorand Juan Pablo Martínez
(IQCC)

Date: 2013-11-18  16:00
Location: PCiT Aulari 2


 
Charge Transfer Reactions in Dye-Sensitized Solar Cells (abstract)

Doctoranda Abril Carolina Castro
(IQCC)

Date: 2013-11-04  16:00
Location: PCiT Aulari 2


 
Exploring the Potential Energy Surface of E2P4 clusters (E = Group 13 Element): The quest of inverse carbon-free sandwiches (abstract)

Dr. Sambhu N. Datta
(Indian Institute of Technology)

Date: 2013-10-30  12:00
Location: Sala de Graus


 
Theoretical Investigation of Stilbene as Photochromic Spin Coupler (abstract)

Prof. Miquel Solà
(IQCC)

Date: 2013-10-21  16:00
Location: PCiT Aulari 2


 
A simple link between hydrocarbon and boronhydride chemistries (abstract)

Prof. Paola Belanzoni
(University of Perugia)

Date: 2013-10-16  16:00
Location: Sala de Graus


 
Tuning a metal-oxo group for water oxidation (abstract)

Doctorand Majid El-Hamdi
(IQCC)

Date: 2013-10-07  16:00
Location: PCiT Aulari 2


 
On the use of energy decomposition analyses to unravel the origin of the relative stabilities of isomers (abstract)

Dr. Albert Poater
(IQCC)

Date: 2013-09-24  16:00
Location: Sala de Graus


 
Computational hints in Olefin Metathesis (abstract)

Dr. Julio Lloret-Fillol
(IQCC)

Date: 2013-09-24  16:00
Location: Sala de Graus


 
Homogeneous Water Oxidation Catalysis with Iron Coordination Complexes (abstract)

Prof. Paolo Carloni
(German Research School for Simulation Sciences)

Date: 2013-09-13  16:00
Location: PB25


 
Multiscale modeling of membrane proteins

Prof. Sergei Baranovski
(University of Marburg)

Date: 2013-09-09  12:00
Location: Sala de Graus


 
Electron Glass

Prof. Dimitri G. Gusev
(Department of Chemistry, Wilfrid Laurier University, Waterloo, Canada)

Date: 2013-06-21  12:00
Location: Sala de Graus


 
Catalytic Reduction of Esters (abstract)

Doctorand Eloy Ramos
(IQC)

Date: 2013-06-13  16:00
Location: PCiT Aulari 2


 
APOST-3D: A Program for Wavefunction Analysis (abstract)

Prof. Marcel Swart
(IQC)

Date: 2013-06-05  16:00
Location: PCiT Aulari 2


 
New advances in spin-states in biochemistry and inorganic chemistry (abstract)

Dr. Igor Larrosa
(Queen Mary, University of London)

Date: 2013-05-31  12:00
Location: Aula Magna


 
From C-C to C-H activation: new transformations for organic synthesis

Dr. Eduard Matito
(IQC)

Date: 2013-05-22  16:00
Location: PCiT Aulari 2


 
Theoretical Characterization and Identification of Electrides (abstract)

Prof. Massimo Bietti
(Dipartimento di Scienze e Tecnologie Chimiche of the Università di Roma “Tor Vergata”)

Date: 2013-05-21  12:00
Location: Aula Magna


 
Reactivity patterns of alkoxyl radical in hydrogen abstraction reactions from aliphatic C-H bonds. The role of structural and medium effects

Doctorand Yevhen Horbatenko
(IQC)

Date: 2013-05-08  16:00
Location: PCiT Aulari 2


 
Si···H interligand interactions in cobalt(V) and iridium(V) bis(silyl)bis(hydride) complexes (abstract)

Dra. Sílvia Osuna
(IQC)

Date: 2013-04-24  16:00
Location: PCiT Aulari 2


 
Exploring the basis of enzyme catalysis to computationally design biocatalysts of medical and industrial interest (abstract)

Dr. Mikael Johansson
(IQC)

Date: 2013-04-03  16:00
Location: PCiT Aulari 2


 
A New Type of Halogen–Halogen Bonds (abstract)

Dr. Driess Matthias
(Technische Universität Berlin (Germany))

Date: 2013-04-03  12:00
Location: Sala de Graus


 
Unifying Catalysis Through Synthesis of Hybrid Materials (abstract)

Dr. Balazs Pinter
(Vrije Universiteit Brussel)

Date: 2013-03-21  12:00
Location: Sala de Graus


 
Structural and electronic contributions to redox non- innocent behavior (abstract)

Doctorand Ferran Acuña
(IQC)

Date: 2013-03-13  16:00
Location: PCiT Aulari 2


 
Unraveling the mechanism of water oxidation catalyzed by non-heme iron complexes (abstract)

Dr. Pedro Salvador
(IQC)

Date: 2013-03-06  16:00
Location: PCiT Aulari 2


 
The atomic orbitals of the topological atom (abstract)

Dra. Alexandra Carvalho
(IQC)

Date: 2013-02-20  16:00
Location: PCiT Aulari 2


 
Molecular Dynamics of Complex II within a Lipid Membrane: structural insights on protein regulation of electron and proton transfer (abstract)

Doctorand Marc Garcia
(IQC)

Date: 2013-02-06  16:00
Location: PCiT Aulari 2


 
A Computational View of Endohedral Metallofullerenes Chemistry (abstract)

Prof. F. Matthias Bickelhaupt
(VU University Amsterdam, Netherlands)

Date: 2013-01-22  13:00
Location: Sala de Graus


 
Bite Angles in Catalytic Bond Activation: Steric and Electronic Tuning (abstract)

Dr. Jon M. Matxain
(Euskal Herriko Unibertsitatea, Donostia)

Date: 2013-01-17  12:00
Location: Sala de Graus


 
Natural Orbital Functional Theory Applied to Biologically relevant systems: Oxydative Stress in Amino Acid Side Chains (abstract)

Dr. Fernando Ruipérez
(Euskal Herriko Unibertsitatea, Donostia)

Date: 2013-01-17  12:30
Location: Sala de Graus


 
Structure and bonding in transition metal containing systems: natural orbital functional and wavefunction-based calculations (abstract)

Prof. Mario Piris
(Euskal Herriko Unibertsitatea, Donostia)

Date: 2013-01-15  12:00
Location: Sala de Graus


 
NOF Theory of the molecular electronic structure (abstract)

Prof. Henrik Ottosson
(Uppsala University, Sweden)

Date: 2013-01-11  12:00
Location: Sala de Graus


 
Excited state aromaticity and
antiaromaticity: Opportunities for photophysical and photochemical
rationalizations (abstract)

Doctorand Majid El-Hamdi
(IQC)

Date: 2012-12-17  12:00
Location: PCiT Aulari 1


 
X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences
(X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te) (abstract)

Dr. Ryosuke Miyake
(Graduate School of Humanities and Sciences, Ochanomizu University)

Date: 2012-12-12  13:00
Location: PB24


 
Properties of crystalline nano-cavities of metallo-macrocyle with dipeptide ligand (abstract)

Dr. Jordi Poater
(IQC)

Date: 2012-12-10  12:00
Location: PCiT Aulari 1


 
Hydrogen Bonding Interactions in Stacked Watson-Crick and Mismatched DNA Base Pairs (abstract)

Dr. Quansong Li
(IQC)

Date: 2012-11-26  12:00
Location: PCiT Aulari 1


 
Insights on the excited state dynamics of the quinone radical anion

Dra. Marta Mas-Torrent
(Institut de Ciència de Materials de Barcelona (ICMAB-CSIC))

Date: 2012-11-19  11:00
Location: Sala de Graus


 
Organic Field Effect Transistors: From the Molecule to the Device

Doctoranda Laia Guillaumes
(IQC)

Date: 2012-11-12  12:00
Location: PCiT Aulari 2


 
The origin of RAHB in hydrogen bonds (HB): which are the main effects? (abstract)

Dr. Ivan Castillo Pérez
(Instituto de Química, UNAM (Mèxic))

Date: 2012-10-23  11:00
Location: Sala de Graus


 
Complejos de cobre inspirados en enzimas monooxigenasas con donadores bencimidazólicos, y tioéter

Dr. Oscar Jimenez-Halla
(University of Würzburg)

Date: 2012-10-22  12:00
Location: Sala de Graus


 
Regioselectivity of Allenyl- and Propargyl- Phosphonate Pd-catalysed Cross-Coupling Reactions. Reaction Mechanisms and Effect of Heteroatom Substitution (abstract)

Dr. Rafael Islas
(IQC)

Date: 2012-10-08  12:00
Location: PCiT Aulari 1


 
The induced magnetic field in the study of the aromaticity (abstract)

Doctorand Sergi Ruiz Barragán
(IQC)

Date: 2012-09-24  12:00
Location: PCiT Aulari 2


 
Minimum-Energy Conical Intersection optimization with
Double Newton-Raphson Algorithm inside ONIOM Scheme (abstract)

Prof. Larry Que
(University of Minnesota(USA))

Date: 2012-09-17  16:00
Location: Aula E6. Facultat de


 
High-Valent Iron: Structures, Spin States, and Reactivity

Prof. Dr. Guoqiang Yang
(Institute of Chemistry, Chinese Academy of Sciences (CHINA))

Date: 2012-07-24  11:00
Location: Sala de Graus


 
Novel fluorescent probes based on the intramolecular charge transfer compounds and proton transfer compounds

Prof. Dr. Yi Li
(Technical Institute of Physics and Chemistry, Chinese Academy of Sciences (CHINA))

Date: 2012-07-24  12:00
Location: Sala de Graus


 
Photophysic and Photochemistry within Dendritic Systems

Prof. Klaus Pörschke
(Max-Planck Institute für Kohlenforschung,)

Date: 2012-07-20  12:00
Location: Sala de Graus


 
Bispidine analogs of cisplatin, carboplatin, and oxaliplatin


Dr. Tomás Rocha Rinza
(Institute of Chemistry, National Autonomous University of Mexico(MEXICO))

Date: 2012-07-13  11:00
Location: Sala de Graus


 
Inclusion of electron correlation within the Interacting
Quantum Atoms energy partition by means of closed shell
coupled cluster theory (abstract)

Prof. Dr. Gerard Roelfes
(Stratingh Institute, University of Groningen (the Netherlands))

Date: 2012-07-06  12:00
Location: Sala de Graus


 
Artificial metalloenzymes for enantioselective catalysis

Prof. Dr. Alceo Macchioni
(Dipartimento di Chimica
Università di Perugia)

Date: 2012-06-29  11:00
Location: Sala de Graus


 
Oxidative Splitting of Water Catalyzed by Iridium Complexes (abstract)


Prof. Dr. Miquel Solà
(IQC)

Date: 2012-06-25  12:00
Location: Auditori Josep Irla


 
The concept of TOF-determining transition state (TDTS) and the TOF-determining intermediate (TDI) and the limitations of the rate determining step definition (abstract)


Doctorand Lluís Armangué
(IQC)

Date: 2012-06-15  12:00
Location: PCiT Aulari 2


 
NMR shieldings of water clusters: Is it possible to reach the complete basis set limit by extrapolation?
(abstract)

Dr. Duncan Mowbray
(Centro de Fiśica de Materiales CSIC-UPV/EHU, Donosti-San Sebastián)

Date: 2012-06-07  12:00
Location: Sala de Graus


 
Catalysis by Gold (abstract)

Prof. Dr. Didier BOURISSOU
(UNIVERSITE PAUL SABATIER – TOULOUSE (FRANCE))

Date: 2012-05-31  17:15
Location: Sala de Graus


 
METAL COMPLEXES DERIVING FROM POLYFUNCTIONAL LIGANDS: FROM UNUSUAL COORDINATION MODES TO ORIGINAL REACTIVITY PATTERNS


Prof. Dr. Marcel Swart
(ICREA and IQC)

Date: 2012-05-18  12:00
Location: PCiT Aulari 2


 
Chemical bonding in supermolecular flowers (abstract)


Dra Ester Barrabés
(Informatics and Applied
Mathematics Department(UdG))

Date: 2012-05-04  12:00
Location: Sala de Graus


 
Dynamical Systems Tools for the study of hydrogen atom in a circularly polarized microwave (abstract)

Prof. Dr. Luz H. Gade
(Anorganisch-Chemisches Institut der Universität Heidelberg, (Germany))

Date: 2012-04-27  16:00
Location: Sala de Graus


 
Some Construction Principles in the Development of New Molecular Catalysts (abstract)

Dr. Manuel Lopez
(Universidad de Malaga)

Date: 2012-04-26  12:00
Location: Sala de Graus


 
Oligofenilenos, teofilinas y nanopartículas para la modificación de superficies (abstract)


Prof. Carme Rovira
(Parc Científic de Barcelona)

Date: 2012-04-20  12:00
Location: Sala de Graus


 
The molecular mechanism of catalase by Car-Parrinello QM/MM metadynamics (abstract)

Dra. Alexandra Carvalho
(Universidade do Porto (Portugal))

Date: 2012-04-18  16:00
Location: Sala de Graus


 
From MD studies on large biomolecules to DFT calculations on small models (abstract)


Dr. Sergei Vyboishchikov
(IQC)

Date: 2012-04-13  12:00
Location: PCiT Aulari 2


 
Activation of H–H and Si–H bonds by boranes (abstract)

Prof. Gwilherm Evano
(Laboratoire de Chimie Organique – Université Libre de Bruxelles (Belgium))

Date: 2012-04-12  16:00
Location: Aula Magna. Facultat


 
From Natural Product Synthesis to Methodology:

Short Stories in Copper Catalysis (abstract)


Estudiant de Màster Abril Carolina Castro
(Departamento de Química, Universidad de Guanajuato(México))

Date: 2012-03-30  12:00
Location: PCiT Aulari 2


 
Planar Hypercoordinate Carbon Atoms (abstract)

Prof. Mihai Putz
(Department of Chemistry, West University of Timisoara (Romania))

Date: 2012-03-21  12:00
Location: Sala de Graus


 
Reactivity Indices in Density Functional Softness Theory (abstract)

Dr. David Balcells
(Departament de Química, Unitat de Química Física,Universitat Autònoma de Barcelona)

Date: 2012-03-16  12:00
Location: Sala de Graus. Facul


 
Mechanistic Insight into Metal-Catalyzed C-H Oxidation from a DFT Perspective (abstract)


Dr. Mikael Johansson
(IQC)

Date: 2012-03-02  12:00
Location: PCiT Aulari 2


 
Fully chlorinated hydrocarbons ? not as simple as they seem (abstract)

Prof. Ilya D. Gridnev
(Tokyo Institute of Technology, Japan)

Date: 2012-02-27  12:00
Location: Sala de Graus


 
On the Mechanism of Stereoselection in the Important Enantioselective Reactions: Combined NMR and DFT Studies (abstract)

Dra. Lourdes F. Vega
(MATGAS Research Center, Campus UAB, Barcelona, Spain Carburos Metálicos, Air Products Group, Barcel)

Date: 2012-02-22  12:00
Location: Sala de Graus


 
CO2 un problema o una oportunitat? (abstract)

Dr. Eduard Matito
(IQC)

Date: 2012-02-10  12:00
Location: PCiT Aulari 2


 
New approximation for the third-order reduced density matrix (abstract)


Prof. Josep Lluís De la Rosa
(EASY Innovation Center, UdG)

Date: 2012-01-27  12:00
Location: PCiT Aulari 2


 
Citation Auctions as a New Method for Boosting Science (abstract)


Doctorand Marc Garcia
(IQC)

Date: 2012-01-13  12:00
Location: PCiT Aulari 2


 
The Frozen Cage Model: a computationally low-cost tool for predicting the exohedral regioselectivity of cycloaddition reactions involving endohedral metallofullerene derivatives (abstract)


Doctorand Yevhen Horbatenko
(IQC)

Date: 2011-12-16  12:00
Location: PCiT Aulari 2


 
Si···H···Si VIBRATIONS IN ORGANOMETALLIC COMPLEXES (abstract)


Doctoranda Cristina Butchosa
(IQC)

Date: 2011-12-02  12:00
Location: PCiT Aulari 2


 
Computational Modeling of Charge Transfer in Nucleobase-Aromatic Amino Acid Complexes (abstract)

Dr. Quansong Li
(IQC)

Date: 2011-10-28  12:00
Location: PCiT Aulari 2


 
Looking at the aggregation-induced emission effect from a theoretical perspective

Prof. István Mayer
(Chemical Research Center, Hungarian Academy of Sciences)

Date: 2011-10-19  15:00
Location: Sala de Graus


 
Molecular energy decompositions (abstract)


Prof. Kimihiko Hirao
(RIKEN, Advanced Institute for Computational Science (Kobe, Japan))

Date: 2011-10-13  12:00
Location: Sala de reunions C1


 
Recent Progress of LC-DFT. Do Kohn-Sham orbitals and orbital energies have physical meaning?

Doctoranda Laia Guillaumes
(IQC)

Date: 2011-09-30  12:00
Location: PCiT Aulari 2


 
Fuzzy versus AIM schemes in hydrogen bonds (abstract)

Doctorand Majid El-Hamdi
(IQC)

Date: 2011-09-20  11:00
Location: PCiT Aulari 2


 
An Analysis of the Isomerization Energies of Pyridazine/Pyrimidine, Pyrazole/Imidazole, and 1,2-/1,3-Diazacyclobutadiene with the Turn-Upside-Down Approach (abstract)

Dr. Albert Poater
(Institut Català de Recerca de l’Aigua)

Date: 2011-09-06  11:00
Location: PCiT Aulari 2


 
A computational perspective of olefins metathesis catalyzed by N-heterocyclic carbene ruthenium (pre)catalysts (abstract)


Dr. Sergei Tretiak
(Theoretical Divison, Los Alamos National Laboratory, USA)

Date: 2011-07-28  12:30
Location: PCiT Aulari 2


 
Modeling of photoinduced relaxation pathways in conjugated polymers and carbon nanotubes (abstract)

Prof. Miquel Solà
(IQC)

Date: 2011-07-12  11:00
Location: PCiT Aulari 2


 
Recent Studies on Aspects Related to Aromaticity (abstract)


Prof. Georgii I. Nikonov
(Brock University, Canadà)

Date: 2011-07-08  12:15
Location: Sala de Graus


 
Chemoselective Catalytic Reduction of Nitriles, Pyridines, and Acyl Chlorides

Dr. Ferran Feixas
(IQC)

Date: 2011-07-05  11:00
Location: PCiT Aulari 2


 
Understanding Chemical Bonding and Aromaticity From Electronic Delocalization Descriptors (abstract)

Doctorand Sergi Ruíz
(IQC)

Date: 2011-06-29  11:00
Location: PCiT Aulari 2


 
Conical Intersection Optimization algorithms based on the Intersection Space Hessian (abstract)

ICREA Research Professor Marcel Swart
(IQC)

Date: 2011-06-07  11:00
Location: PCiT Aulari 2


 
Efficient transition state searches (abstract)

Dr. Carles Curutchet
(IQC)

Date: 2011-05-31  11:00
Location: PCiT Aulari 2


 
Triplet-triplet energy transfer in DNA: A process that occurs on the nanosecond timescale (abstract)

Doctoranda Anna Díaz
(IQC)

Date: 2011-05-24  11:00
Location: PCiT Aulari 2


 
Dual Action of Cyclic Antimicrobial Peptides: Fusion and Leakage (abstract)

Doctorand Lluís Armangué
(IQC)

Date: 2011-05-17  11:00
Location: PCiT Aulari 2


 
NMR chemical shifts in nucleotides: Influence of the Mg (II) coordination site (abstract)

Dr. Jordi Poater
(IQC)

Date: 2011-05-10  11:00
Location: PCiT Aulari 2


 
Analysis of the selectivity in the DNA replication mechanism through solvation, π-stacking and hydrogen bonding effects (abstract)


Dra. Célia Fonseca Guerra
(Department of Theoretical Chemistry, Vrije Universiteit (Netherlands))

Date: 2011-05-03  11:00
Location: PCiT Aulari 2


 
Covalency in Hydrogen Bonds Causes Cooperativity in Guanine Quartets (abstract)


Prof. Todd J. Martínez
(Department of Chemistry, Stanford University (USA))

Date: 2011-04-28  11:00
Location: Aula PB33 – Ciències


 
Controlling Chemistry with Light and Force (abstract)

Doctorand Eloy Ramos
(IQC)

Date: 2011-04-12  11:00
Location: PCiT Aulari 2


 
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations (abstract)

Dra. Deyana Tchitchekova
(Department of Chemistry, University of Massachusetts (USA))

Date: 2011-04-05  11:00
Location: PCiT Aulari 2


 
Multi-electron molecular systems in intense short laser fields (abstract)


Prof. Michael Robb
(Chemistry Dept. Imperial College London)

Date: 2011-03-29  12:00
Location: Sala de Graus


 
Mechanisms of Photochemistry and Photobiological reactivity: Studies using Quantum Chemistry and Quantum Dynamics (abstract)

Prof. Lluís Blancafort
(IQC)

Date: 2011-03-22  11:00
Location: PCiT Aulari 2


 
Ultrafast Irreversible Phototautomerization of ortho-Nitrobenzaldehyde through a Conical Intersection Triangle and Cascade (abstract)

Dr. Stefano Caprasecca
(University of Pisa (Italy))

Date: 2011-03-15  11:00
Location: PCiT Aulari 2


 
Low energy electron collisions with small molecular clusters: a Multiple Scattering approach (abstract)


Prof. Adrian Roitberg
(University of Florida. Gainesville, FL (USA))

Date: 2011-03-01  11:00
Location: Sala de Graus


 
Protein Simulations at constant pH. Sometimes a pKa is not a pKa (abstract)

Dr. Mikael Johansson
(IQC)

Date: 2011-02-15  11:00
Location: PCiT Aulari 2


 
Modelling the polymerisation mechanism of a-diimine iron catalysts (abstract)


Prof. Noémi Barros
(University of Perpignan Via Domitia (France))

Date: 2011-02-10  12:00
Location: Sala de Graus


 
Mutiscale study of the magnetization dynamics in magnetic nanostructures: surface and interaction effects (abstract)

Prof. Paul Geerlings
(Vrije Universiteit Brussel (Belgium))

Date: 2011-02-03  17:30
Location: Sala de Graus


 
Conceptual DFT: the linear response function and third order derivatives (abstract)

Doctorand Yevhen Horbatenko
(IQC)

Date: 2011-01-25  11:00
Location: PCiT Aulari 2


 
Quartic force field representation of the potential energy surface. Vibrational SCF, vibrational MP2 and vibrational CI methods (abstract)

Doctorand Miquel Huix
(Institut de Chimie Moléculaire de Grenoble, Université Joseph Fourier (France))

Date: 2010-12-23  12:00
Location: Sala de Graus


 
Conical Intersections and Double excitations within Time-Dependent Density-Functional Theory (abstract)

Dr. Julien Preat
(Facultés Universitaires Notre-Dame de la Paix (Belgium))

Date: 2010-12-21  11:00
Location: Sala de Graus


 
Third Generation Photovoltaic Solar Cells: Prediction and Improvement of Metal-free Organic Dyes Properties (abstract)

Doctorand Quansong Li
(IQC)

Date: 2010-12-13  11:00
Location: PCiT Aulari 2


 
Potential Energy Surface for the Photophysics of Adenine-Uracil Monophosphate Dimer (ApU) (abstract)

Doctoranda Cristina Butchosa
(IQC)

Date: 2010-11-09  11:00
Location: PCiT Aulari 2


 
Hole Transfer Conformational Dependence in Modeled DNA-Protein Complexes (abstract)

Dr. Pablo D. Dans
(Institut Pasteur de Montevideo (Uruguay))

Date: 2010-10-22  12:00
Location: PCiT Aulari 2


 
Hybrid All-Atom/Coarse-Grain Models for DNA Simulations in Implicit and Explicit Solvents (abstract)

Dra. Alisa Krishtal
(Universiteit Antwerpen (Belgium))

Date: 2010-09-21  12:00
Location: PCiT Aulari 2


 
The role of anisotropy in the evaluation of dispersion energy (abstract)

UK Web Focus Brian Kelly
(UKOLN, University of Bath (UK))

Date: 2010-09-03  12:30
Location: Sala Ernest Lluch de


 
What Can We Learn From Amplified Events? (abstract)

Dr. William Tiznado
(Universidad Andrés Bello (Chile))

Date: 2010-07-29  10:30
Location: PCiT Aulari 2


 
Topological analysis of some electron density derived Functions (abstract)

Prof. Artem Masunov
(University of Central Florida (U.S.A.))

Date: 2010-07-20  11:30
Location: Sala de Graus


 
Theoretical principles and computational design of two-photon absorbing photochromic chromophores (abstract)

Dr. Carles Curutchet
(IQC)

Date: 2010-06-29  12:00
Location: PCiT Aulari 2


 
How Do Proteins Regulate the Driving Force of Excitation Transfer in a Photosynthetic Marine Algae? (abstract)

Dr. Durba Sengupta
(Groningen Biomolecular Sciences and Biotechnology Institute, University of Groningen (Netherlands))

Date: 2010-06-21  12:00
Location: Sala de Graus


 
What Happens When a Bee Stings? Using Molecular Dynamics Simulations to Study the Mechanism of Action (abstract)

Prof. Miquel Sola
(IQC)

Date: 2010-06-15  9:30
Location: Centre Cultural de C


 
Didehydrophenanthrenes: Structure, Singlet?Triplet Splitting, and Aromaticity (abstract)

Doctoranda Anna Dachs
(IQC)

Date: 2010-06-01  12:00
Location: PCiT Aulari 2


 
Substituent Effect on Cycloaddition [2+2+2]. Reactions using the Wilkinson’s Catalyst. DFT calculations (abstract)

Doctorand Eloy Ramos
(IQC)

Date: 2010-05-18  12:00
Location: PCiT Aulari 2


 
Local spin in the 3D analysis: single determinant and correlated case (abstract)


Directora Ejecutiva María Fernanda González
(InnoQuant)

Date: 2010-05-11  13:00
Location: Sala de Graus


 
Social Network Analysis (abstract)

Dr. Mikael Johansson
(IQC)

Date: 2010-05-04  12:00
Location: PCiT Aulari 2


 
Ring currents and aromaticity (abstract)

Dr. David Lauvergnat
(Laboratoire de Chimie Physique, Université Paris-Sud (France))

Date: 2010-04-28  12:00
Location: Sala de Graus


 
Quantum dynamics of floppy molecular systems with ElVibRot and Tnum (abstract)

Doctorand Yevhen Horbatenko
(IQC)

Date: 2010-04-20  12:00
Location: PCiT Aulari 2


 
Proton behavior in proton sponges (abstract)

RCUK Academic Fellow Narcis Fernandez-Fuentes
(Leeds Institute of Molecular Medicine, University of Leeds (UK))

Date: 2010-04-13  11:00
Location: Sala de Graus


 
Structural bioinformatics: Getting the most out of your protein structure (abstract)

Doctoranda Anna Díaz
(IQC)

Date: 2010-04-06  12:00
Location: PCiT Aulari 2


 
How do Cyclic Antimicrobial Peptides Form a Pore? (abstract)

Dr. Rachel Crespo
(Universidad de la Habana)

Date: 2010-03-23  12:00
Location: PCiT Aulari 1


 
Intermolecular complexes between nitric oxide (NO) and closed shell molecules: A theoretical study (abstract)

Doctorand Juan Manuel Barroso
(IQC)

Date: 2010-03-02  12:30
Location: Sala de reunions C1


 
Google Wave

Prof. Javier García
(Departament de Física, Universitat de Girona)

Date: 2010-02-23  12:30
Location: Sala de Graus


 
Introducció a la computació quàntica (abstract)

Dr. Quansong Li
(IQC)

Date: 2010-02-09  12:00
Location: PCiT Aulari 2


 
Insights into the mechanism of the photoinduced Wolff rearrangement of diazonaphthoquinone (abstract)

Prof. Lluís Blancafort
(IQC)

Date: 2010-01-27  16:00
Location: PCiT Aulari 2


 
Dynamics of fulvene excited state with MCTDH (Multiconfiguration Time-dependent Hartree) (abstract)

Older than 2010

Title

Doctoranda Sílvia Osuna
(IQC)

Date: 2009-12-16  16:00
Location: PCiT Aulari 2


 
On the mechanism of action of fullerene derivatives for superoxide dismutation (abstract)

Prof. Gabriel Merino
(Facultad de Química, Universidad de Guanajuato (Méjico))

Date: 2009-11-26  12:00
Location:


 
Moléculas exóticas de carbono y la Teoría de Bader (abstract)

ICREA Researcher Marcel Swart
(IQC)

Date: 2009-11-18  16:00
Location:


 
Explanation of a new density functional (SSB-D) (abstract)

Prof. Leonardo Pardo
(Universitat Autònoma de Barcelona)

Date: 2009-11-09  12:00
Location:


 
Descifrando los mecanismos de activación de receptores acoplados a proteinas G (abstract)

Doctorand Ferran Feixas
(IQC)

Date: 2009-11-04  16:00
Location:


 
Theoretical evaluation of electron delocalization in organometallic compounds: from agostic bond to aromaticity (abstract)

Doctorand Yevhen Horbatenko
(IQC)

Date: 2009-10-21  16:00
Location:


 
Proton behavior in proton sponges: a theoretical study (abstract)

Ilya Yadunov
()

Date: 2009-10-09  12:30
Location:


 
Hydrogenation of acrolein on silver catalysts: DFT study of reaction mechanism (abstract)

Mr. Martín Félix
(IQC)

Date: 2009-09-30  16:00
Location:


 
DFT estimations of hole transfer parameters in DNA pi-stacks (abstract)

Georgii Nikonov
()

Date: 2009-07-13  9:30
Location:


 
Marriage between basic and applied chemistry: the story of an agostic silyl amido complex of molybdenum (abstract)

Dr. Jordi Poater
(IQC)

Date: 2009-04-29  9:30
Location:


 
DNA replication mechanism: effects of solvation, pi-stacking, and hydrogen bonding on the selectivity (abstract)

Prof. Luis Serrano-Andrés
(Universitat de València)

Date: 2009-04-02  12:00
Location:


 
Molecular Basis of Photobiology in the Light of Quantum Chemistry: From DNA Photochemistry to Phototherapy with Psoralens (abstract)

Doctoranda Anna Dachs
(IQC)

Date: 2009-03-18  9:30
Location:


 
Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-,20-, and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies (abstract)

Matthias Bickelhaupt
()

Date: 2009-02-27  12:00
Location:


 
Hypervalent versus Nonhypervalent Carbon. Disk-between-Balls Model (abstract)

Andrey Belyaev
()

Date: 2009-01-15  10:30
Location:


 
Nonadiabatic effects within the standard adiabatic Born-Oppenheimer approach (abstract)

Doctorand Evgenii Horbatenko
(IQC)

Date: 2009-01-14  13:00
Location: PCiT Aulari 2


 


Prof. Sergei Vyboishchikov
(IQC)

Date: 2009-01-07  10:30
Location:


 
Sigma-pi separation of diatomic interaction energies (abstract)

Dr. Carles Curutchet
(University of Toronto (Canada))

Date: 2008-12-19  12:00
Location: PB6


 
How solvent controls electronic energy transfer and light harvesting (abstract)

Annapaola Migani
()

Date: 2008-12-03  10:30
Location: PCiT


 
Low-energy localized states of ceria nanoparticles computed using DFT+U method and interatomic potentials (abstract)

Joan Bertran
()

Date: 2008-11-18  16:00
Location: Sala de Graus


 
Disseny per ordinador de catalitzadors biol?gics

David Reha
()

Date: 2008-11-12  10:30
Location:


 
Multi-scale dynamic model of charge transport through DNA structures (abstract)

Raúl Cruz
(Universitat de Girona)

Date: 2008-11-05  10:30
Location: PCiT Aulari 2


 
Smectic ordering of homogeneous semi
fl
exible polymers and rod–coil diblock copolymers (abstract)

Eduard Matito
()

Date: 2008-11-04  10:30
Location: PCiT Aulari 2


 
Vibrational auto-adjusting perturbation theory (abstract)