2017  

21) P. A. Sánchez-Murcia, J. del Arco, J. Fernández-Lucas, L. González
Revisiting the catalytic mechanism of nucleoside 2-deoxyribosyltransferase by means of QM/MM methods
QM/MM Methods and Applications, Manchester (UK), 04.09.2017 – 06.09.2017

20) B. Maryasin, L. González, N. Maulide
Enantio- and Regioselectivity of Arylation Reactions with Sulfoxides: Computational Studies Shed the Light on the Mechanism
EUCO-TCC 2017, Barcelona (Spain), 04.09.2017 – 07.09.2017

19) M. Marazzi, D. Roca, L. González, L. A. Eriksson, E. Dumont, S. Grandemange, A. Monari
DNA Photosensitization Mechanisms: Similarities and Differences between Benzophenone, Ibuprofen and Ketoprofen
17th Congress of the European
Society for Photobiology
, Pisa (Italy), 04.09.2017 – 08.09.2017

18) F. Talotta, F. Alary, I. M. Dixon, J.-L. Heully, L. González, M. Boggio-
Pasqua
Computational Studies of the Photoswitching Mechanisms in Photochromic Ruthenium Complexes
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

17) S. Gómez, M. Oppel, C Symonds, D. Shalashilin, G. Worth, L. González
How to describe quantum interferences to separate Nuclear Spin Isomers
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

16) F. Plasser, S. A. Mewes, S. Mai, J. J. Nogueira, A. Dreuw, L. González
Detailed Quantitative and Visual Analysis Methods for Electronic Excitation Processes
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

15) J. J. Nogueira, M. Heindl, L. González
Excited-State Dynamics of a Eumelanin Building Block: Photoprotection or Photodamage?
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

14) B. Maryasin, D. Kaldre, D. Kaiser, O. Gajsek, N. Maulide, L. González
Sulfoxide as a Chirality Information “Storage Device” to Perform Enantioselective Arylation: How Does It Work?
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

13) M. Menger, S. Caprasecca, B. Mennucci
Excited State Gradients within an induced dipole formulation of polarizable QM/MM
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

12) S. Mai, F. Plasser, H. Gattuso, M. Fumanal, A. Monari, C. Daniel, L. González
How to Quantify Charge Transfer Character of Excited States in Transition Metal Complexes
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

11) J. P. Zobel, J. J. Nogueira, L. González
It’s Getting Hot: Temperature-Dependent Wigner Sampling and Excited-State Dynamics f 2-Nitronaphthalene
WATOC 2017, Munich (Germany), 27.08.2017 – 01.09.2017

10) S. Gómez, M. Oppel, C. Symonds, D. Shalashilin, G. Worth, L. González
Towards the separation of Nuclear Spin Isomers in full dimensionality
53rd Symposium on Theoretical Chemistry (STC) – Big Data Analysis, Basel (Switzerland), 21.08.2017 – 25.08.2017

9) M. Oppel, S. Gómez, L. González
Non-Adiabatic Dynamics of Nuclear Spin Isomers
13th Femtochemistry Conference, Cancun (Mexico), 12.08.2017 – 17.08.2017

8) F. Talotta, L. González, M. Boggio-Pasqua
A theoretical investigation of the trans-[RuC(NO)(Py)4]2+ photochemistry
2nd Annual Meeting and Conference of the EJD-TCCM, Leuven (Belgium), 17.07.2017 – 21.07.2017

7) M. De Vetta, J. J. Nogueira, D. Steen, I. Corral, A. Wiehe, L. González
Photosensitizers for photodynamic therapy: from photophysics to assisted delivery
2nd Annual Meeting and Conference of the EJD-TCCM, Leuven (Belgium), 17.07.2017 – 21.07.2017

6) M. Menger, S. Caprasecca, B. Mennucci
Excited state gradients in polarizable QM/MM models: an induced dipole formulation
2nd Annual Meeting and Conference of the EJD-TCCM, Leuven (Belgium), 17.07.2017 – 21.07.2017

5) C. Daniel, M. Fumanal, H. Gattuso, L. González, S. Mai, A. Monari, F. Plasser
Absorption Spectrum of [Re(CO)3 (im)(phen)]+: Solvation and Wave Function Analysis
FemEx Netherlands 2017, Putten (Netherlands), 22.06.2017 – 25.06.2017

4) M. Menger, S. Caprasecca, B. Mennucci
Excited State Gradients for the induced dipole formulation of the polarizable QM/MM methods
4th BSC Severo Ochoa Doctoral Symposium, Barcelona (Spain), 02.05.2017 – 04.05.2017

3) M. De Vetta, L. González, I. Corral
The deactivation mechanism of the parent BODIPY: theoretical insights for improving its photosensitizing properties.
Molecular Properties and Computational Spectroscopy from Esoteric Effects to Novel Probing Tools, Pisa (Italy), 10.04.2017 – 12.04.2017

2) M. Menger, S. Caprasecca, B. Mennucci
Excited State Gradients within a polarizable QM/MM formulation
Molecular Properties and Computational Spectroscopy from Esoteric Effects to Novel Probing Tools, Pisa (Italy), 10.04.2017 – 12.04.2017

1) A. J. Atkins
Assessment of Density Functional and Wave Function Method Dependence on the Non-adiabatic Molecular Dynamics of CH2S
Molecular Properties and Computational Spectroscopy from Esoteric Effects to Novel Probing Tools, Pisa (Italy), 10.04.2017 – 12.04.2017

  2016  

19) M. Menger, S. Caprasecca, L. González, B. Mennucci
Analytic Energy Gradients of Excited States within the TDDFT/MMPol Framework
52nd Symposium on Theoretical Chemistry, Bochum (Germany), 26.09.2016 – 29.09.2016

18) A. J. Atkins
Unmasking The Mechanism of Ultrafast Intersystem Crossing of the Archetypal Photosensitizer [Ru(bpy)3]2+
25. Lecture Conference on Photochemistry, Jena (Germany), 26.09.2016 – 28.09.2016

17) A. J. Atkins
Unveiling The Mechanism of Ultrafast Intersystem Crossing of the Archetypal Photosensitizer [Ru(bpy)3]2+
ECOSTBio (Explicit Control over Spin-states in Technology and Biochemistry) fifth scientific meeting, Krak&oacutew (Poland), 08.09.2016 – 09.09.2016

16) S. Mai, H. Yu, J. A. Sanchez-Rodriguez, S. Ullrich, P. Marquetand, L. González
Excited-State Dynamics of 2-Thiouracil: Simulation of Neutral Dynamics and Time-Resolved Photoelectron Spectrum
Ultrafast Imaging of Photochemical Dynamics: Faraday Discussion, Edinburgh (United Kingdom), 31.08.2016 – 02.09.2016

15) S. Goméz, C. Rauer, M. Oppel, L. González
Direct Non-adiabatic Dynamics of 1,1-Difluoroethylene
5th workshop on “High dimensional quantum dynamics: challenges and opportunities”, Rostock (Germany), 31.08.2016 – 03.09.2016

14) V. Krewald, D.A. Pantazis
Principles of redox accumulation: understanding the oxygen evolving complex and tuning synthetic analogues
The 17th International Congress on Photosynthesis Research, Maastricht (Netherlands), 07.08.2016 – 12.08.2016

13) M. de Vetta, I. Corral, L. González, D. Steen, A. Wiehe
Theoretical insight into the photosensitizing properties of BODIPYs
1st Annual Meeting of the EJD-TCCM, Paris (France), 18.07.2016 – 20.07.2016

12) J. P. Zobel, J. J. Nogueira, L. Gonz&aacutelez
Nuclear Motion Affects Charge Transfer in Excited Nitrobenzene
Gordon Research Seminar & Gordon Research Conference on Molecular Interactions and Dynamics, Easton (USA), 10.07.2016 – 15.07.2016

11) F. Talotta, M. Boggio-Pasqua, J.-L. Heully, F. Alary, L. González
Ab initio investigation of trans-[RuCl(NO)(py)4]+2 photoinduced isomerization
RCTF 2016, Lyon (France), 27.06.2016 – 01.07.2016

10) L. Freitag, S. Knecht, L. González, M. Reiher
Multiconfigurational calculations and active space selection for excited states of ruthenium tris-bipyridine
8th Molecular Quantum Mechanics, Uppsala (Sweden), 26.06.2016 – 01.07.2016

9) A. J. Atkins, L. Freitag, L. González
SHARC Non-Adiabatic Molecular Dynamics with Linear Response TD-DFT for Simulating Intersystem Crossing
8th Molecular Quantum Mechanics, Uppsala (Sweden), 26.06.2016 – 01.07.2016

8) J. P. Zobel, J. J. Nogueira, L. Gonz&aacutelez
The IPEA Dilemma in CASPT2
8th Molecular Quantum Mechnics Conference, Uppsala (Sweden), 26.06.2016 – 01.07.2016

7) M. de Vetta, I. Corral, L. Gonzá , D. Steen, A. Wiehe
Theoretical insight into BODIPYs excited states: in the pursuit of improved photodynamic therapy
8th Molecular Quantum Mechanics , Uppsala (Sweden), 26.06.2016 – 01.07.2016

6) S. Goméz, M. Oppel, L. González
Role of Non-Adiabatic Coupling Terms in The Identification of 1,1-Difluoroethylene Nuclear-Spin Isomers
Different Routes to Quantum Molecular Dynamics (CECAM Workshop), CECAM-HQ-EPFL, Lausanne (Switzerland), 06.06.2016 – 10.06.2016

5) M. Gastegger, C. Kauffmann, J. Behler, P. Marquetand
High-Dimensional Neural Network Potentials: Inherent Fragmentation Capabilities and Impact of Structural Descriptors
CECAM Workshop “Exploring Chemical Space with Machine Learning and Quantum Mechanics”, Zürich (Switzerland), 30.05.2016 – 03.06.2016

4) A. J. Atkins, L. González
A new theoretical Tool for studying the dynamics of Photocatalytic transition Metal Complexes
12th Girona Seminar: Predictive Catalysis: Transition-Metal Reactivity by Design, Girona (Spain), 17.04.2016 – 20.04.2016

3) L. Freitag, S. Knecht, L. González, M. Reiher
On the active space selection in multiconfigurational calculations of excited states of [Ru(bpy)₃]&sup2+;
4th scientific workshop of the Cost Action CM1305: ECOSTBio, Prague (Czech Republic), 13.04.2016 – 15.04.2016

2) S. Goméz, M. Oppel, L. González
Torsional Dynamics of 1,1-Difluoroethylene in the Presence of Non-Adiabatic Couplings
MOLIM 2016, Curia (Portugal), 30.03.2016 – 03.04.2016

1) I. Sandler, L. Freitag, L. González
Quantum chemical calculations on derivatives of the anticancer compound KP1019
18. JCF Frühjahrssymposium, Kiel (Germany), 16.03.2016 – 19.03.2016

  2015  

16) M. Marazzi, S. Mai, L. González, A. Monari
Ultrafast Population of the Benzophenone Triplet Manifold: a Photochemical Study for an Improved Understanding of DNA Photosensitization
CECAM Workshop: DNA damages: modeling & rationalize structure & reactivity, Lyon (France), 03.11.2015 – 06.11.2015

15) S. Mai, P. Marquetand, L. González
Substitution Patterns of Nucleobase Analogues Studied with SHARC Molecular Dynamics
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 – 24.09.2015

14) J. P. Zobel, J. J. Nogueira, L. González
Quenching of Charge Transfer in Nitrobenzene Induced by Nuclear Motion
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 – 24.09.2015

13) M. Ruckenbauer, S. Mai, F. Plasser, P. Marquetand, L. González
Efficient ab-initio photoelectron spectra using
Dyson norms

51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 – 24.09.2015

12) L. Freitag, S. Knecht, M. Reiher, L. González
Orbital entanglement-based active space selection for multiconfigurational
calculations: application on ruthenium tris-bipyridyl

51st Symposium on Theoretical Chemistry, (STC 2015), Potsdam (Germany), 20.09.2015 – 24.09.2015

11) C. Rauer, P. Marquetand, L. González
The Cyclobutane Thymine Dimer is formed from the Doubly Excited Singlet State
51st Symposium on Theoretical Chemistry (STC 2015), Potsdam (Germany), 20.09.2015 – 24.09.2015

10) M. Gastegger, P. Marquetand
An Improved Training Algorithm for High-Dimensional Neural Network Potentials Applied to a Claisen Reaction
51st Symposium on Theoretical Chemistry, (STC 2015), Potsdam (Germany), 20.09.2015 – 24.09.2015

9) A. Atkins, L. Freitag, L. González
Benchmarking TD-DFT Calculations for the Energetic Manifolds of [Ru(bpy)3]2+ against CASPT2
STC2015, , 20.09.2015 – 24.09.2015

8) S. Mai, P. Marquetand, L. González
Demonstration of the SHARC ab initio Molecular Dynamics Package
10th European Conference on Computational Chemistry (EuCoCC), Fulda (Germany), 31.08.2015 – 03.09.2015

7) A. Atkins, L. Freitag, L. González
Benchmarking TD-DFT Calculations for the Energetic Manifolds of [Ru(bpy)3]2+ against CASPT2
ECOST-Meeting CM 1305, Belgrade (Serbia), 23.08.2015 – 25.08.2015

6) Q. Pan, T. Kowacs, L. Freitag, L. González, J.P. Korterik, P. Lang, S. Rau, W.R. Browne, J.G. Vos, A. Huijser
A new photophysical insight into high turn over numbers for H2 generation in Ru(II)-polypyridine-Pt(II) photocatalytic complexes
The Hamburg Conference on Femtochemistry, FEMTO12, Hamburg (Germany), 12.07.2015 – 17.07.2015

5) M. Pollum, C. Reichardt, C. E. Crespo-Hernández, L. Martínez-Fernández, I. Corral, C. Rauer, S. Mai, P. Marquetand, L. González
Which Electronic and Structural Factors Control the Photostability of DNA and RNA Purine Nucleobases?
International Symposium on Molecular Spectroscopy, Illinois (USA), 22.06.2015 – 26.06.2015

4) P. Marquetand
SHARC molecular dynamics and neural networks
CECAM workshop: Molecular Quantum Dynamics Methods, Lausanne (Switzerland), 15.06.2015 – 19.06.2015

3) M. Gastegger, P. Marquetand
An Improved Training Algorithm for High-Dimensional Neural Network Potentials Applied to a Claisen Reaction
From Many-Body Hamiltonians to Machine Learning and Back (CECAM-Workshop), Berlin (Germany), 11.05.2015 – 13.05.2015

2) Q. Pan, T. Kowacs, L. Freitag, L. González, J. P. Korterik, S. Rau, W. R. Browne, J. G. Vos, A. Huijser
A new photophysical insight into high TON values in Ru(II)-polypyridine-Pt(II) photocatalytic complexes
1st International Solar Fuels Conference (ISF-1), Uppsala (Sweden), 26.04.2015 – 01.05.2015

1) P. Zobel, L. González
Ultraschnelles Intersystem Crossing in Organischen Molekülen
Feierliche Stipendienverleihung 2015 der Österreichischen Akademie der
Wissenschaften
, Vienna (Austria), 30.01.2015

  2014  

22) N. J. Dunn, M. Pollum, S. Mai, L. Martínez-Fernández, P. Marquetand, L. González, I. Corral Pérez, C. E. Crespo-Hernández
Sub-picosecond intersystem crossing dynamics of 2-thiocytosine in aqueous buffer solution
ACS Central Regional Meeting 2014, Pittsburgh, PA (USA), 29.10.2014 – 01.11.2014

21) C. Rauer, S. Mai, P.Marquetand, L. González
The S1 as a doorway to intersystem crossing in purine – a joint theoretical and experimental study
50th Symposium on Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

20) P. Marquetand, M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl
Simulating surface-enhanced Raman scattering
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

19) L. Freitag, L. González
Ground and Excited State Studies of Ruthenium Nitrosyl Complexes
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

18) M. Oppel, R. Obaid, D. Kinzel, L. González
Separating Nuclear Spin Isomers of a Quinodimethane Derivative via Pump-Dump control
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

17) M.Waldl, M. Oppel, L. González
Exploiting the Dynamic Stark Effect to discriminate Nuclear Spin Isomers
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

16) M. Ruckenbauer, P. Marquetand, S. Mai, L. González
Computation of Photoelectron Spectra for Molecular Dyamics
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

15) J. J. Nogueira, L. González
The Role of Hydrogen Bonding in the Photosensitization Mechanism of
Methylene Blue. An excited state QM/MM study

50th Symposium on Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

14) F. Latorre, P. Marquetand
Spin-Orbit Coupling effects in the resonance Raman scattering spectra of a
small organic molecule attached to gold nanoclusters

50th Symposium of Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

13) S. Mai, P. Marquetand, M. Richter, L. González
Sharc: Overview and Applications
50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

12) M. Gastegger, P. Marquetand, C. Flamm, L. González
A Genetic Algorithm for the Creation of Olefin Metathesis
Active Sites in /De-Novo/ Enzyme Design

50th Syposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

11) J. P. Zobel, J. J. Nogueira, L. González
The effects of solvation on the absorbtion spectrum and excited charge-transfer state of nitrobenzene
50th Symposium on Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.11.2014

10) A. Muñoz-Losa, S. Frutos-Puerto, F. G. Fernández-Prieto, M. E. Martín, M. A. Aguilar
Solvent effects in photophysical processes of the p-coumaric acid
derivatives

50th Symposium for Theoretical Chemistry, Vienna (Austria), 14.09.2014 – 18.09.2014

9) L. Freitag, L. González
Exploring Ground and Excited States of Ruthenium Nitrosyl Complexes
Gordon Research Conference on Computational Chemistry, Mount Snow Resort, West Dover, VT (USA), 20.07.2014 – 25.07.2014

8) C. Rauer, P. Marquetand, L. González
Ab initio molecular dynamics of the cyclobutane thymine dimer
Gordon Research Seminar on Atomic and Molecular Interactions, Stonehill College in Easton, Massachusetts (USA), 13.07.2014 – 18.07.2014

7) M. Oppel, R. Obaid, D. Kinzel, L. González
Separating Nuclear Spin Isomers of a Quinodimethane Derivative using Pump-Dump
control

ESPA 2014, Badajoz (Spain), 02.07.2014 – 04.07.2014

6) C. Rauer, P. Marquetand, L. González
Ab initio molecular dynamics of the cyclobutane thymine dimer
ESPA 2014, Badajoz (Spain), 02.07.2014 – 04.07.2014

5) J. J. Nogueira, L. González
Influence of the Environment on Intersystem Crossing
ESPA 2014, Badajoz (Spain), 02.07.2014 – 04.07.2014

4) P. Marquetand, M. Ruckenbauer, T. Rozgonyi, M. Poetzlberger, W. Lunden, P. Sándor, T. Weinacht
Simulating strong-field ionization of small molecules
AttoFEL & XLIC WG1 meeting 2014, London (Great Britain), 30.06.2014 – 04.07.2014

3) M. Gastegger, P. Marquetand, L. González, C. Flamm
An Evolutionary Approach to Computational De-Novo Enzyme Design for Olefin Metathesis

MDMM 2014 – Modelling and Design of Molecular Materials, Kudowa Zdrój (Poland), 29.06.2014 – 03.07.2014

2) K. Lugsanangarm, S. Kupfer, P. Wolschann, S. Pianwanit, S. Kokpol, F. Tanaka, L. González
Photoinduced inter-molecular charge transfer in H. Pylori flavodoxin: Assessment through TD-DFT and MS-RASPT2 calculations
97th Canadian Chemistry Conference and Exhibition, CSC 2014, Vancouver (Canada), 01.06.2014 – 05.06.2014

1) L. Freitag, L. González
Theoretical Insights into Excited States and Photodegradation Pathways in Ruthenium Nitrosyl and Polypyridyl Complexes
Current Challenges in Supramolecular Artificial Photosynthesis, European Symposium & Young Researchers Meeting, Jena (Germany), 09.03.2014 – 13.03.2014

  2013  

11) S. Mai, P. Marquetand, M. Richter, J. Gonzalez-Vazquez, O. Njoya, T. C. Weinacht, M. Spanner, L. González
Interpreting pump-probe spectra of cytosine tautomers using singlet and triplet excited-state dynamics
1st XLIC General Meeting, Madrid (Spain), 11.11.2013 – 14.11.2013

10) J. J. Nogueira, L. González
Molecular Dynamics Simulations of Methylene Blue Binding to DNA Sequences
ESCE 2013 – Excited States and Complex Environments, Münster (Germany), 08.10.2013 – 11.10.2013

9) M. Richter, P. Marquetand, L. González
Internal Convesion and Intersystem Crossing in Uracil and Thymine
ESCE 2013 – Excited States and Complex Environments, Münster (Germany), 08.10.2013 – 11.10.2013

8) S. Mai, P. Marquetand, M. Richter, J. Gonzalez-Vazquez, L. González
Ab initio molecular dynamics including triplet states: Application to the
excited-state dynamics of cytosine tautomers

49th STC – Bridging Scales in Theoretical Chemistry, Erlangen (Germany), 22.09.2013 – 26.09.2013

7) R. Obaid, M. Oppel, D. Kinzel, T. Grohmann, O. Deeb, J. Manz, L. González
Determining the nuclear spin
isomers of a derivative of quinodimethane in the T –> 0 limit using the
molecular symmetry group

49th STC – Bridging Scales in Theoretical Chemistry, Erlangen (Germany), 22.09.2013 – 26.09.2013

6) L. Freitag, L. González
Ab-initio multiconfigurational calculations on [Ru(bipy)3 ]2+
9th European Conference on Computational Chemistry, Sopron (Hungary), 01.09.2013 – 05.09.2013

5) L. Freitag, M. Delcey, T.B. Pedersen, F. Aquilante, R. Lindh, L. González
A new look at the electronic structure of the {RuNO}6 moiety using density-fitting
CASSCF calculations and localised orbitals

ISTCP-VIII, Budapest (Hungary), 25.08.2013 – 31.08.2013

4) P.-S. Kuhn, A. Gavriluta, G.E. Büchel, L. Freitag, G. Novitchi, J.B. Tommasini, E. Jeanneau, L. González, V.B. Arion, D. Luneau
Mechanism elucidation of the cis-trans isomerization of an Azole Ruthenium-Nitrosyl complex and its Osmium counterpart

ICBIC 16, Grenoble (France), 22.07.2013 – 26.07.2013

3) B. Dietzek, M. Wächtler, L. González, S. Rau
Structural control of photoinduced dynamics in 4H-imidazole Ruthenium complexes
ISPPCC 2013, Traverse City/Michigan (USA), 07.07.2013 – 11.07.2013

2) S. Mai, P. Marquetand, M. Richter, J. Gonzalez-Vazquez, L. González
The singlet and triplet excited-state dynamics of keto and enol cytosine
tautomers

FEMTO11 — The Copenhagen Conference on Femtochemistry (Niels Engholm
Hendriksen)
, Copenhagen (Denmark), 07.07.2013 – 12.07.2013

1) F. Latore, J, Guthmuller, P. Marquetand, L. González
A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
Bunsentagung 2013, Karlsruhe Institute of Technology, KIT (Germany), 09.05.2013 – 11.05.2013

  2012  

12) M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
Investigating cis-trans isomerization in push-pull quinodimethanes
STC 2012 – 48th Symposium on Theoretical Chemistry, Karlsruhe (Germany), 23.09.2012 – 27.09.2012

11) F. Latorre, J. Guthmüller, P. Marquetand, L. González
Resonance Raman spectroscopy for cis/trans isomers of penta-2, 4, -dienoic acid attached to gold nanoclusters
STC 2012 – 48th Symposium on Theoretical Chemistry, Karlsruhe (Germany), 23.09.2012 – 27.09.2012

10) M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, L. González
Ultrafast intersystem crossing in the DNA nucleobase cytosine
European Conference on the Dynamics of Molecular System (MOLEC 2012), Oxford (UK), 09.09.2012 – 14.09.2012

9) M. Wächtler, S. Kupfer, J. Guthmuller, M. Maiuri, D. Brida, G. Cerullo, S. Rau, L. González, J. Popp, B. Dietzek
Structural control of photoinduced dynamics in 4H-imidazole Ruthenium complexes
4th EuCheMS Chemistry Congress, Prague (Czech Republic), 26.08.2012 – 30.08.2012

8) M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
Conical intersections and non-adiabatic dynamics in push-pull quinodimethanes

ACS Fall Meeting 2012, Philadelphia (USA), 19.08.2012 – 23.08.2012

7) P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
The role of intersystem crossing in the
photorelaxation of the DNA nucleobase cytosine: a surface hopping study

Gordon Research Conferences on “Atomic and Molecular Interactions”, Easton/MA (USA), 15.07.2012 – 20.07.2012

6) Y. Yang, M. Linke, T. von Haimberger, K. Heyne, J. Hahn, P. Schmieder, R. Matute, L. González
Real-time tracking of phytochrome’s ring D orientational changes during Pr photoisomerization: Two Pr isoforms with different photoisomerization yields
Ultrafast Phenomena 2012, Lausanne (Switzerland), 08.07.2012 – 13.07.2012

5) L. Martínez-Fernández, G. Granucci, L. González, M. Persico
Theoretical insight into the origin of the cytotoxic properties of sulfur
substituted DNA nucleobases

ESPA 2012, Barcelona (Spain), 26.06.2012 – 29.06.2012

4) L. Freitag, L. González, R. Lindh
Effect of electron correlation on valence-Rydberg mixing in a fluoroethylene derivative
Conference “Electronic Structure Theory for Strongly Correlated Systems”, Palermo (Italy), 30.05.2012 – 01.06.2012

3) M. Assmann, I. Corral, D. Mollenhauer, L. González
Dynamics of an endoperoxide through a four-state conical intersection
High-dimensional quantum dynamics: challenges and opportunities. CECAM Workshop 2012, Birmingham (UK), 12.04.2012 – 14.04.2012

2) P. Marquetand, T. Rozgonyi, J. González-Vázquez, D. Geißler, T. Weinacht, L. González
Unraveling the dynamics in dihalomethanes after strong-field ionization

4th Annual Meeting of the COST Action CUSPFEL 2012, Cluj (Romania), 21.03.2012 – 23.03.2012

1) M. Assmann, C. Sanz Sanz, G. A. Worth, L. González
Excited state dynamics and laser control of a molecular rotor in the presence of conical intersections
4th annual meeting of the COST Action CUSPFEL, Cluj (Romania), 21.03.2012 – 23.03.2012

  2011  

6) M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
SHARC – A new surface hopping methodology including arbitrary couplings in the adiabatic representation.

Excited states and non-adiabatic processes in complex systems. Theoretical approaches (satellite meeting of the WATOC 2011), Sant Feliu de Guíxols (Girona, Spain), 25.07.2011 – 27.07.2011

5) M. Assmann, C. Sanz Sanz, G. Pérez-Hernández, G. A. Worth, L. González
Excited state dynamics of a molecular rotor in the presence of conical intersections
Excited states and non-adiabatic processes in complex systems. Theoretical approaches (satellite meeting of the WATOC 2011), Sant Feliu de Guíxols (Girona, Spain), 25.07.2011 – 27.07.2011

4) D. Escudero, L. González
RASPT2 vs long-range/hybrid TDDFT methods: benchmarking the excited states of Ru(II) polypyridyl complexes
9th Triennial Congress of World Association of Theoretical and Computational Chemists (WATOC 2011), Santiago de Compostela (Spain), 18.07.2011 – 22.07.2011

3) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Excited State Dynamics and Laser Control of an Asymmetric Molecular Rotor
FEMTO 10 – The Madrid Conference on Femtochemistry, Madrid (Spain), 10.07.2011 – 15.07.2011

2) P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
Surface-hopping ab initio molecular dynamics including arbitrary couplings
FEMTO 10 – The Madrid Conference on Femtochemistry , Madrid (Spain), 10.07.2011 – 15.07.2011

1) B. Dietzek, R. Siebert, M. Wächtler, M. Schmitt, S. Rau, L. González
Excited-state dynamics in Ruthenium(II)-polypyridine based
black absorbers and white emitters

ISPPCC, Strasbourg (France), 03.07.2011 – 07.07.2011

  2010  

8) T. Rozgonyi, J. González-Vázquez, P. Marquetand, L. González, T. Weinacht, D. Geißler, S. Nichols
Dynamics induced by strong-field ionization of dihalomethanes in the presence of coupled electronic states
COST Action 2103 Workshop, Crete (Greece), 20.10.2010 – 22.10.2010

7) D. Escudero, L. González
2H-Azirines: Quantum chemistry for excited states and surface hopping dynamical simulations
8th European Conference on Computational Chemistry (EUCO-CC8), Lund (Sweden), 25.08.2010 – 28.08.2010

6) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, L. González
Different excited state hydrogen transfer mechanisms in ortho-nitrobenzaldehyde by ab initio quantum methods
XXIIIth IUPAC Symposium on Photochemistry, Ferrara (Italy), 11.07.2010 – 16.07.2010

5) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Quantum chemistry and excited state dynamics of an asymmetric molecular rotor
Quantum chemistry beyond the Arctic Circle – promoting female excellence in theoretical and computational chemistry. CTCC international workshop, Sommarøy and Tromsø (Norway), 23.06.2010 – 26.06.2010

4) C. Buendía-Atencioa, V. Leyva, L. González
Excited states and thermochemistry of alkyl peroxynitrates R-OONO2 (R= CH3, C2H5, C3H7)

First principles quantum chemistry: from elementary reactions to enzymes. An international conference in honour of Hans-Joachim Werner 60th birthday, Bad Herrenalb (Germany), 14.04.2010 – 17.04.2010

3) D. Escudero, L. González
A theoretical insight into a complete photophysical picture of Ir(III) and Ru(II) organometallic complexes
International Bunsen Discussion Meeting on Light Harvesting and Solar Energy Conversion, Stuttgart (Germany), 29.03.2010 – 31.03.2010

2) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Excited state dynamics of an asymmetric molecular rotor using MCTDH
239th ACS National Meeting & Exposition, Spring 2010, San Francisco (USA), 21.03.2010 – 25.03.2010

1) Markus Oppel
Theory of ultrafast non-resonant multiphoton transitions in polyatomic molecules: Basics and application to optimal control theory
239th ACS National Meeting & Exposition, Spring 2010, San Francisco (USA), 21.03.2010 – 24.03.2010

  2009  

6) M. Assmann, G. Pérez-Hernández, C. Sanz Sanz, G. A. Worth, L. González
Conformations and dynamics of 2-Cyclopentylidene-tetrahydrofuran
International Workshop on Atomic Physics, Dresden (Germany), 23.11.2009 – 27.11.2009

5) D. Escudero, L. González
Quantum chemistry for excited states and surface hopping simulations in 2H-Azirines
45th Symposium on Theoretical Chemistry. Excited states: from Photophysics to Photobiology, Neuss am Rhein (Germany), 08.09.2009 – 12.09.2009

4) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, L. González
Photoreaction mechanism of the intramolecular hydrogen transfer in ortho-nitrobenzaldehyde by ab initio methods
XXIV International Conference on Photochemistry (ICP 2009), Toledo (Spain), 19.07.2009 – 24.07.2009

3) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, L. González
The deactivation mechanism of excited state intramolecular hydrogen transfer in ortho-nitrobenzaldehyde explained by CASSCF and CASPT2 calculations
13th ICQC International Congress of Quantum Chemistry, Helsinki (Finland), 22.06.2009 – 27.06.2009

2) D. Escudero, L. González
2H-Azirines: Quantum chemistry for excited states and non-adiabatic molecular dynamics
13th ICQC International Congress of Quantum Chemistry, Helsinki (Finland), 22.06.2009 – 27.06.2009

1) D. Escudero, L. González
Photochemical properties of iridium and platinum complexes
Molecular Properties ’09 – Bridging the Gap between Theory and Experiment. An ICQC 2009 Satellite Symposium, Oslo (Norway), 18.06.2009 – 21.06.2009

  2008  

5) T. Rozgonyi, L. González
Quantum-control of the dissociation of the CH2BrCl molecule: theoretical computations
Kvantumelektronika 2008, Budapest (Hungary), 17.10.2008

4) D. Escudero, S. Rau, L. González
Photochemical studies on Ru(II) polypyridyl complexes: towards the profit of sun light
6th Congress on Electronic Structure: Principles and Applications (ESPA 2008), Palma (Spain), 02.10.2008 – 05.10.2008

3) D. Escudero, L. González
The performance of TD-DFT on organometallic complexes
XIVth European Seminar on Computational Methods in Quantum Chemistry, Elba (Italy), 02.10.2008 – 06.10.2008

2) F. Feixas, A. Migani, L. Blancafort, V. Leyva, I. Corral, L. González
Mechanism of excited state intramolecular hydrogen transfer in ortho-nitrobenzaldehyde by ab initio methods
XXII IUPAC Symposium on Photochemistry, Goteborg (Sweden), 28.07.2008 – 01.08.2008

1) V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, L. González
A computational insight in the hydrogen transfer mechanism of the ortho-nitrobenzaldehyde
Computational Molecular Science Congress 2008, Cirencester/London (UK), 22.06.2008 – 25.06.2008