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  2018  

269. J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
Machine learning enables long time scale molecular photodynamics simulations
(submitted), (2018)

J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
Machine learning enables long time scale molecular photodynamics simulations
arXiv:1811.09112, (2018)

268. D. Avagliano, P. A. Sánchez-Murcia, L. González*
DNA-Binding Mechanism of Spiropyran Photoswitches: the Role of Electrostatics
(submitted), (2018)

267. K. Lugsanangarm, P. Wolschann, S. Kokpol, L. González, S. Kupfer
Photo-induced charge transfer in H. Pylori flavodoxin assessed by TDDFT and RASPT2 calculations
(submitted), (2018)

266. I. Sandler, J. J. Nogueira, L. González
Solvent reorganization triggers photo-induced solvated electron generation in solvated phenol
Phys. Chem. Chem. Phys. (accepted), (2018), DOI: 10.1039/C8CP06656F

265. F. Plasser, S. Gómez, M. Menger, S. Mai, L. González
Highly efficient surface hopping dynamics using a linear vibronic coupling model
Phys. Chem. Chem. Phys. (accepted), (2018), DOI: 10.1039/C8CP05662E

264. M. Gastegger, L. González, P. Marquetand
Exploring density functional subspaces with genetic algorithms
Chemical Monthly (accepted), (2018)

263. M. Menger, F. Plasser, B. Mennucci, L. González
Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme
J. Chem. Theory Comput. (in press), (2018), DOI: 10.1021/acs.jctc.8b00763

262. M. De Vetta, L. González, I. Corral
The role of electronic triplets and high-lying singlet states in the deactivation mechanism of the parent BODIPY: an ADC(2) and CASPT2 study
ChemPhotoChem (in press), (2018), DOI: 10.1002/cptc.201800169

261. J. P. Zobel, J. J. Nogueira, L. González
Finite-temperature Wigner phase-space sampling and temperature effects on the excited-state dynamics of 2-Nitronaphthalene
Phys. Chem. Chem. Phys. (in press), (2018), DOI: 10.1039/C8CP03273D

260. M. De Vetta, O. Baig, D. Steen, J. J. Nogueira, L. González
Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States
Molecules 23, 2932, (2018), DOI: 10.3390/molecules23112932

259. S. Mai, A. Mohamadzade, P. Marquetand, L. González, S. Ullrich
Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
Molecules 23(11), 2836, (2018), DOI: 10.3390/molecules23112836

258. S. Mai, P. Marquetand, L. González
Nonadiabatic dynamics: The SHARC approach
Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1370, (2018), DOI: 10.1002/wcms.1370

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Nonadiabatic dynamics: The SHARC approach
Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, (2018), DOI: 10.1002/wcms.1400

257. S. Mai, H. Gattuso, A. Monari, L. González
Novel molecular-dynamics-based protocols for phase space sampling in complex systems
Frontiers in Chem. 6, 495, (2018), DOI: 10.3389/fchem.2018.00495

256. M. Tromayer, P. Gruber, A. Rosspeintner, A. Ajami, W. Husinsky, F. Plasser, L. González, E. Vauthey, A. Ovsianikov, R. Liska
Wavelength-optimized two-photon polymerization using initiators based on multipolar aminostyryl-1,3,5-triazines
Sci. Rep. 8 (11), 17273, (2018), DOI: 10.1038/s41598-018-35301-x

255. B. DeHaven, D. Goodlett, A. Sindt, N. Noll, M. De Vetta, M. Smith, C. Martin, L. González, L. Shimizu
Enhancing the stability of photogenerated benzophenone triplet radical pairs through supramolecular assembly
J. Am. Chem. Soc. 140, 13064-13070, (2018), DOI: 10.1021/jacs.8b08501

254. S. Mai, F. Plasser, P. Marquetand, L. González
“General trajectory surface hopping method for ultrafast nonadiabatic dynamics” in F. Lépine, M. J. J. Vrakking (Eds): Attosecond Molecular Dynamics
RSC Theoretical and Computational Chemistry Series, (2018), DOI: 10.1039/9781788012669-00348

253. A. Huijser, Q. Pan, D. van Duinen, M. Laursen, A. El Nahhas, P. Chabera, L. Freitag, L. González, Q. Kong, X. Zhang, K. Haldrup, W. Browne, G. Smolentsev, J. Uhlig
Shedding light on the nature of photoinduced states formed in a hydrogen generating supramolecular RuPt photocatalyst by ultrafast spectroscopy
J. Phys. Chem. A 122, 6396-6406, (2018), DOI: 10.1021/acs.jpca.8b00916

252. L. González, M. Alcamí, F. Martín
Tribute to Manuel Yáñez and Otilia Mó
J. Phys. Chem. A 122, 5671-5672, (2018), DOI: 10.1021/acs.jpca.8b03669

251. J. J. Nogueira, S. Rossbach, C. Ochsenfeld, L. González
Effect of DNA environment on electronically excited states of methylene blue evaluated by a three-layered QM/QM/MM ONIOM scheme
J. Chem. Theory Comput. 14, 4298-4308, (2018), DOI: 10.1021/acs.jctc.8b00185

250. M. De Vetta, L. González, J. J. Nogueira
Hydrogen bonding regulates the rigidity of liposome-encapsulated chlorin photosensitizers
ChemistryOpen 7, 475-483, (2018), DOI: 10.1002/open.201800050

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249. T. Schnappinger, M. Marazzi, S. Mai, A. Monari, L. González, R. de Vivie-Riedle
Intersystem crossing as a key component of the non-adiabatic relaxation dynamics of bithiophene and terthiophene
J. Chem. Theory Comput. 14, 4530-4540, (2018), DOI: 10.1021/acs.jctc.8b00492

248. J. P. Zobel, M. Heindl, J. J. Nogueira, L. González
Vibrational sampling and solvent effects on the electronic structure of the absorption spectrum of 2-nitronaphthalene
J. Chem. Theory Comput. 14, 3205-3217, (2018), DOI: 10.1021/acs.jctc.8b00198

247. B. Maryasin, D. Kaldre, R. Galaverna, S. Ruider, M. Drescher, H. Kählig, L.González, M. Eberlin, I. Jurberg, N. Maulide
Unusual mechanisms in claisen rearrangements: Ionic fragmentation and apparent meta-selective arylation
Chem. Sci. 9, 4124-4131, (2018), DOI: 10.1039/C7SC04736C

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246. J.J. Nogueira, L. González
Computational photophysics in the presence of an environment
Annu. Rev. Phys. Chem. 69, 473-497 , (2018), DOI: 10.1146/annurev-physchem-050317-021013

245. M. De Vetta, M. Menger, J. J. Nogueira, L. González
Solvent effects on electronically excited states: QM/continuum vs QM/explicit models
J. Phys. Chem. B 122, 2975-2984, (2018), DOI: 10.1021/acs.jpcb.7b12560

244. S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González
Quantitative wave function analysis for excited states of transition metal complexes
Coord. Chem. Rev. 361, 74-97, (2018), DOI: 10.1016/j.ccr.2018.01.019

S. Mai, F. Plasser, J. Dorn, M. Fumanal, C. Daniel, L. González
Quantitative wave function analysis for excited states of transition metal complexes
arxiv:1711.10707, (2017)

243. J. P. Zobel, J. J. Nogueira, L. González
The mechanism of ultrafast intersystem crossing in 2-nitronaphthalene
Chem. Eur. J. 24, 5379-5387, (2018), DOI: 10.1002/chem.201705854

242. P. Sánchez-Murcia, J. J. Nogueira, L. González
Exciton localization on Ru-based photosensitizers induced by binding to lipid membranes
J. Phys. Chem. Lett. 9, 683-688, (2018), DOI: 10.1021/acs.jpclett.7b03357

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241. A. Pinto, D. Kaiser, B. Maryasin, G. di Mauro, L. González, N. Maulide
Hydrative aminoxylation of ynamides: One reaction, two mechanisms
Chem. Eur. J. 24, 2515-2519, (2018), DOI: 10.1002/chem.201706063

240. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
Stepwise photosensitized thymine dimerization mediated by an exciton intermediate
Monatsh. Chem. 149, 1-9, (2018), DOI: 10.1007/s00706-017-2108-4

239. V. Krewald, L. González
A valence-delocalised osmium dimer capable of dinitrogen photocleavage: ab initio insights into its electronic structure
Chem. Eur. J. 24, 5112-5123, (2018), DOI: 10.1002/chem.201704651

238. J. Pecak, M. Glatz, B. Stöger, R. Bittner, H. Hoffmann, A. Atkins, L. González, K. Kirchner
Visible light-induced cis/trans isomerization of dicarbonyl Fe(II) PNP Pincer complexes
Polyhedron 143, 94-98, (2018), DOI: 10.1016/j.poly.2017.08.040

  2017  

237. F. Talotta, J-L. Heully, F. Alary, I. Dixon, L. González, M. Boggio-Pasqua
Linkage photoisomerization mechanism in a photochromic ruthenium nitrosyl complex: new insights from a MS-CASPT2 study
J. Chem. Theory Comput. 13, 6120-6130, (2017), DOI: 10.1021/acs.jctc.7b00982

236. S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, L. González
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method
J. Chem. Phys. 147, 184109, (2017), DOI: 10.1063/1.4999687

235. F. Plasser, S. Mewes, A. Dreuw, L. González
Detailed wavefunction analysis for multireference methods: Implementation in the Molcas program package and applications to tetracene
J. Chem. Theory Comput. 13, 5343-5353, (2017), DOI: 10.1021/acs.jctc.7b00718

234. S. Mai, H. Gattuso, M. Fumanal, A. Muñoz-Losa, A. Monari, C. Daniel, L. González
Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects
Phys. Chem. Chem. Phys. 19, 27240 – 27250, (2017), DOI: 10.1039/C7CP05126C

This article is part of the themed collection:

2017 PCCP HOT Articles, (2017)

233. T. Schnappinger, P. Kölle, M. Marazzi, A. Monari, L. González, R. de Vivie-Riedle
Ab initio molecular dynamics of thiophene: The interplay of internal conversion and intersystem crossing
Phys. Chem. Chem. Phys. 19, 25662-25670, (2017), DOI: 10.1039/C7CP05061E

232. A. J. Mota, J. Neuhold, M. Drescher, S. Lemouzy, L. González, N. Maulide
Intramolecular hydrogen bonding in conformationally semi-rigid α-acylmethane derivatives: a theoretical NMR study
Org. Biomol. Chem. 15, 7572-7579 , (2017), DOI: 10.1039/C7OB01834G

231. A. Atkins, F. Talotta,L. Freitag, M. Boggio-Pasqua, L. González
Assessing excited state energy gaps with time-dependent density functional theory on Ru(II) complexes
J. Chem. Theory Comput. 13, 4123-4145, (2017), DOI: 10.1021/acs.jctc.7b00379

230. A. J. Atkins, L. González
Trajectory surface-hopping dynamics including intersystem crossing in [Ru(bpy)3]2+
J. Phys. Chem. Lett. 8, 3840-3845, (2017), DOI: 10.1021/acs.jpclett.7b01479

229. M. Oppel, L. González
Moleküle im Gebirge
NiU-Chemie 160, 8-12, (2017)

228. G. Di Mauro, B. Maryasin, D. Kaiser, S. Shaaban, L. González, N. Maulide
Mechanistic pathways in amide activation: flexible synthesis of oxazoles and imidazoles
Org. Lett. 19, 3815–3818, (2017), DOI: 10.1021/acs.orglett.7b01678

227. J. J. Nogueira, F. Plasser, L. González
Electronic delocalization, charge transfer and hypochromism in the UV absorption spectrum of polyadenine unravelled by multiscale computations and quantitative wavefunction analysis
Chem. Sci. 8, 5682-5691, (2017), DOI: 10.1039/C7SC01600J

226. J. Sánchez-Rodríguez, A. Mohamadzade, S. Mai, B. Ashwood, M. Pollum, P. Marquetand, L. González, C. Crespo-Hernández, S. Ullrich
2-Thiouracil intersystem crossing photodynamics studied by wavelength-dependent photoelectron and transient absorption spectroscopies
Phys. Chem. Chem. Phys. 19, 19756-19766, (2017), DOI: 10.1039/C7CP02258A

225. V. Tona, B. Maryasin, A. de la Torre, J. Sprachmann, L. González, N. Maulide
Direct regioselective synthesis of tetrazolium salts by activation of secondary amides under mild conditions
Org. Lett. 19, 2662-2665, (2017), DOI: 10.1021/acs.orglett.7b01004

224. S. Mai, B. Ashwood, M. Pollum, P. Marquetand, C. E. Crespo-Hernández, L. González
Solvatochromic effects on the absorption spectrum of 2-Thiocytosine
J. Phys. Chem. B. 121, 5187-5196, (2017), DOI: 10.1021/acs.jpcb.7b02715

223. F. Peccati, S. Mai, L. González
Insights into the dissociation of 5-bromouracil after UV excitation
Phil. Trans. R. Soc. A 375, 20160202, (2017), DOI: 10.1098/rsta.2016.0202

222. J. J. Nogueira, A. Corani, A. El Nahhas, A. Pezzella, M. d’Ischia, L. González, V. Sundström
Sequential proton-coupled electron transfer mediates excited state deactivation of a eumelanin building block
J. Phys. Chem. Lett. 8, 1004-1008, (2017), DOI: 10.1021/acs.jpclett.6b03012

221. S. Gómez, M. Oppel, L. González
Discrimination of 1,1-difluoroethylene nuclear spin isomers in the presence of non-adiabatic coupling terms
Chem. Phys. Lett. 683, 205-210, (2017), DOI: 10.1016/j.cplett.2017.03.022

220. J. J. Nogueira, M. Meixner, M. Bittermann, L. González
Impact of lipid environment on photodamage activation of methylene blue
ChemPhotoChem 1, 178-182, (2017), DOI: 10.1002/cptc.201600062

219. J. Czapla-Masztafiak, J. J. Nogueira, E.Lipiec, W. Kwiatek, B. Wood, G. Deacon, Y. Kayser, D. Abreu Fernandes, M. Pavliuk, J. Szlachetko, L. González, J. Sá
Direct determination of metal complexes interaction with DNA by atomic telemetry and multiscale molecular dynamics
J. Phys. Chem. Lett. 8, 805-811, (2017), DOI: 10.1021/acs.jpclett.7b00070

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J. Phys. Chem. Lett. 8, 889, (2017), DOI: 10.1021/acs.jpclett.7b00298

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218. J. P. Zobel, J. J. Nogueira, L. González
The IPEA dilemma in CASPT2
Chem. Sci. 8, 1482 – 1499, (2017), DOI: 10.1039/C6SC03759C

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217. S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie
Molecular oxygen observed by direct photoproduction from carbon dioxide
Phys. Rev. A 95, 011404, (2017), DOI: 10.1103/PhysRevA.95.011404

S. Larimian, S. Erattupuzha, S. Mai, P. Marquetand, L. González, A. Baltuška, M. Kitzler, X. Xie
Direct observation of molecular oxygen production from carbon dioxide
arXiv:1604.07582, (2017)

216. A. Borin, S. Mai, P. Marquetand, L. González
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine
Phys. Chem. Chem. Phys. 19, 5888-5894, (2017), DOI: 10.1039/C6CP07919A

215. D. Kaldre, B. Maryasin, D. Kaiser, O. Gajsek, L. González, N. Maulide
An asymmetric redox arylation: chirality transfer from sulfur to carbon via a sulfonium [3,3]-rearrangement
Angew. Chem. Int. Ed. 56, 2212-2215, (2017), DOI: 10.1002/anie.201610105

D. Kaldre, B. Maryasin, D. Kaiser, O. Gajsek,, L. González, N. Maulide
Asymmetrische Redoxarylierung: Chiralitätstransfer von Schwefel zu Kohlenstoff durch sigmatrope Sulfonium-[3,3]-Umlagerung
Angew. Chem. 129, 2248-2252, (2017), DOI: 10.1002/ange.201610105

214. S. Mai, M. Richter, P. Marquetand, L. González
The DNA nucleobase thymine in motion – intersystem crossing simulated with surface hopping
Chem. Phys. 482, 9-15, (2017), DOI: 10.1016/j.chemphys.2016.10.003

S. Mai, M. Richter, P. Marquetand, L. González
The DNA nucleobase thymine in motion – intersystem crossing simulated with surface hopping
arXiv:1610.04436, (2016)

213. P. Marquetand, J. J. Nogueira, S. Mai, F. Plasser, L. González
Challenges in simulating light-induced processes in DNA
Molecules 22, 49, (2017), DOI: 10.3390/molecules22010049

  2016  

212. X. Chen, S. Ruider, R. Hartmann, L. González, N. Maulide
Metal-free meta-selective alkyne oxyarylation with pyridine N-oxides: Rapid assembly of metyrapone analogues
Angew. Chem. Int. Ed. 55, 15424-15428, (2016), DOI: 10.1002/anie.201607988

X. Chen, S. Ruider, R. Hartmann, L. González, N. Maulide
Metallfreie meta-selektive Oxyarylierung von Alkinen mit Pyridin-N-oxiden: schnelle Synthese von Metyrapon-Analoga
Ang. Chem. 128, 15650-15654, (2016), DOI: 10.1002/ange.201607988

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211. S. Mai, N. Dunn, L. Martinez-Fernandez, M. Pollum, P. Marquetand, I. Corral, C. Crespo-Hernández, L. González
The origin of efficient triplet state population in sulfur-substituted nucleobases
Nat. Commun. 7, 13077, (2016), DOI: 10.1038/ncomms13077

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210. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
Cyclobutane thymine photodimerization mechanism revealed by nonadiabatic molecular dynamics
J. Am. Chem. Soc. 138, 15911-15916, (2016), DOI: 10.1021/jacs.6b06701

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209. V. Tona, A.de la Torre, M. Padmanaban, S. Ruider, L. González, N. Maulide
Divergent ynamide reactivity in the presence of azides – An experimental and computational study
Chem. Sci. 7, 6032-6040, (2016), DOI: 10.1039/C6SC01945E

208. F. Plasser, L. González
Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps
J. Chem. Phys. 145, 021103, (2016), DOI: 10.1063/1.4958462

207. S. Mai, P. Marquetand, L. González
Intersystem crossing pathways in the noncanonical nucleobase 2-thiouracil: A time-dependent picture
J. Phys. Chem. Lett. 7, 1978-1983, (2016), DOI: 10.1021/acs.jpclett.6b00616

206. H. Yu, J. A. Sanchez-Rodriguez, M. Pollum, C. E. Crespo-Hernández, S. Mai, P. Marquetand, L. González, S. Ullrich
Internal conversion and intersystem crossing pathways in UV Excited, isolated uracils and their implications in prebiotic chemistry
Phys. Chem. Chem. Phys. 18, 20168-20176, (2016), DOI: 10.1039/C6CP01790H

205. V. Tona, A. de la Torre, M. Padmanaban, S. Ruider, L. González, N. Maulide
Chemo- and stereoselective transition metal-free amination of amides with azides
J. Am. Chem. Soc. 138, 8348-8351, (2016), DOI: 10.1021/jacs.6b04061

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204. P. S. Kuhn, S. M. Meier, K. K. Jovanović, I. Sandler, L. Freitag, G. Novitchi, L. González, S. Radulović, V. B. Arion
Ruthenium-carbonyl complexes with azole heterocycles: Synthesis, X-ray diffraction structures, DFT calculations, solution behavior and antiproliferative activity
Eur. J. Inorg. Chem. 2016, 1566-1576, (2016), DOI: 10.1002/ejic.201501393

203. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
Revealing deactivation pathways hidden in time-resolved photoelectron spectra
Sci. Rep. 6, 35522 , (2016), DOI: 10.1038/srep35522

202. F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. González
Efficient and flexible computation of many-electron wavefunction overlaps
J. Chem. Theory Comput. 12, 1207-1219, (2016), DOI: 10.1021/acs.jctc.5b01148

201. B. Curchod, C. Rauer, P. Marquetand, L. González, T. Martinez
Communication: GAIMS – generalized ab initio multiple spawning for both internal conversion and intersystem crossing processes
J. Chem. Phys. 144, 101102, (2016), DOI: 10.1063/1.4943571

200. M. Waldl, M. Oppel, L. González
Controlling the excited state dynamics of nuclear spin isomers using the dynamic Stark effect
J. Phys Chem. A 120, 4907-4914, (2016), DOI: 10.1021/acs.jpca.5b12542

199. M. Marazzi, S. Mai, D. Roca-Sanjuán, M. Delcey, R. Lindh, L. González, A. Monari
“Benzophenone ultrafast triplet population: revisiting the kinetic model by surface hopping dynamics”
J. Phys. Chem. Lett. 7, 622-626, (2016), DOI: 10.1021/acs.jpclett.5b02792

198. L. Xie, S. Niyomchon, A. Mota, L. González, N. Maulide
Metal-free intermolecular formal cycloadditions enable an orthogonal access to nitrogen heterocycles
Nat. Commun. 7, 10914 , (2016), DOI: 10.1038/ncomms10914

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197. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
Photoelectron spectra of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil
J. Chem. Phys. 144, 074303, (2016), DOI: 10.1063/1.4941948

M. Ruckenbauer, S. Mai, P. Marquetand, L. González
Photoelectron spectra of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil
arXiv:1512.02905, (2016)

196. Q. Pan, L. Freitag, T. Kowacs, J. C. Falgenhauer, J. P. Korterik, D.Schlettwein, W. R. Browne, M. T. Pryce, S. Rau, L. González, J. G. Vos, A. Huijser
Peripheral ligands as electron storage reservoirs and their role in enhancement of photocatalytic hydrogen generation
Chem. Comm. 52, 9371-9374, (2016), DOI: 10.1039/C6CC05222C

  2015  

195. M. Oppel, J. J. Nogueira, L. González
Mit Theoretischer Chemie photodynamische Wirkstoffe entwickeln
Laborpraxis 11, 24-26, (2015)

194. S. Mai, P. Marquetand, L. González
A static picture of the relaxation and intersystem crossing mechanisms of photoexcited 2-thiouracil
J. Phys. Chem. A, 119, 9524-9533, (2015), DOI: 10.1021/acs.jpca.5b06639

193. J. P. Zobel, J.J. Nogueira, L. González
Quenching of charge transfer in nitrobenzene induced by vibrational motion
J. Phys. Chem. Lett. 6, 3006-3011, (2015), DOI: 10.1021/acs.jpclett.5b00990

192. D. Kinzel, S. Zilberg, L. González
Origin of the regioselectivity in the gas-phase aniline + CH3+ electrophilic aromatic substitution
ChemPhysChem 16, 2366-2374, (2015), DOI: 10.1002/cphc.201500256

191. R. Obaid, D. Kinzel, M. Oppel, L. González
Separating nuclear spin isomers using a pump-dump laser scheme
Theor. Chem. Acc. 134, 46, (2015), DOI: 10.1007/s00214-015-1644-4

190. S. Mai, M. Richter, P. Marquetand, L. González
Ultrafast intersystem crossing in SO2 and nucleobases
Ultrafast Phenomena XIX, Springer Proceedings in Physics 162, 509-513, (2015), DOI: 10.1007/978-3-319-13242-6_124

S. Mai, M. Richter, P. Marquetand, L. González
Ultrafast intersystem crossing in SO2 and nucleobases
arxiv: 1703.09494, (2017)

189. M. Jäger, L. Freitag, L. González
Using computational chemistry to design Ru photosensitizers with directional charge transfer
Coord. Chem. Rev. 304, 146-165, (2015), DOI: 10.1016/j.ccr.2015.03.019

188. S. Mai, P. Marquetand, L. González
A general method to describe intersystem crossing dynamics in trajectory surface hopping
Int. J. Quant. Chem. 115, 1215-1231, (2015), DOI: 10.1002/qua.24891

S. Mai, P. Marquetand, L. González
A general method to describe intersystem crossing dynamics in trajectory surface hopping
arXiv:1703.09456, (2015)

187. J. J. Nogueira, M. Oppel, L. González
Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA
Angew. Chem. Int. Ed. 54, 4375 – 4378, (2015), DOI: 10.1002/anie.201411456

J. J. Nogueira, M. Oppel, L. González
Steigerung der Interkombinationseffizienz von Phenotiaziniumfarbstoffen durch Einlagerung in DNA
Angew. Chem. 127, 4450 – 4453, (2015), DOI: 10.1002/ange.201411456

Press release:
Medienportal Uni Wien,

186. A. Ribeiro Santos, D. Escudero, L. González, G. Orellana
Unravelling the quenching mechanisms of a luminescent Ru(II) probe for Cu(II)
Chem. Asian J. 10, 622-629, (2015), DOI: 10.1002/asia.201403340

185. C. Crespo-Hernández, L. Martinez-Fernandez, C. Rauer, C. Reichardt, S. Mai, M. Pollum, P. Marquetand, L. González, I. Corral
Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives
J. Am. Chem. Soc. 137, 4368-4381, (2015), DOI: 10.1021/ja512536c

184. L. Martinez-Fernandez, J. González-Vázquez, L. González, I. Corral
Time-resolved insight into the photosensitized generation of singlet oxygen in endoperoxides
J. Chem. Theory Comput. 11, 406-414, (2015), DOI: 10.1021/ct500909a

183. L. Freitag, S. Knecht, S. F. Keller, M. G. Delcey, F. Aquilante, T. B. Pedersen, R. Lindh, M. Reiher, L. González
Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex
Phys. Chem. Chem. Phys., 17, 14383 – 14392, (2015), DOI: 10.1039/C4CP05278A

L. Freitag, S. Knecht, S. F. Keller, M. G. Delcey, F. Aquilante, T. B. Pedersen, R. Lindh, M. Reiher, L. González
Correction: Orbital entanglement and CASSCF analysis of the Ru-NO bond in a ruthenium nitrosyl complex
Phys. Chem. Chem. Phys., 17, 13769-13769, (2015), DOI: 10.1039/C5CP90073E

182. S. Mai, M. Richter, P. Marquetand, L. González
“Excitation of nucleobases from a computational perspective II: Dynamics” in M. Barbatti, A. C. Borin, S. Ullrich (Eds.): Photoinduced phenomena in nucleic acids
Topics in Current Chemistry 355, 99-153, (2015), DOI: 10.1007/128_2014_549

S. Mai, M. Richter, P. Marquetand, L. González
Excitation of nucleobases from a computational perspective II: Dynamics
arXiv:1703.09483, (2017)

  2014  

181. M. Richter, S. Mai, P. Marquetand, L. González
Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
Phys. Chem. Chem. Phys. 16, 24423 – 24436, (2014), DOI: 10.1039/C4CP04158E

180. S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka, L. González
Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
J. Chem. Phys. 141, 074105, (2014), DOI: 10.1063/1.4892060

179. L. González, P. Marquetand, M. Richter, J. González-Vázquez, I. Sola
“Ultrafast laser-induced processes described by ab initio molecular dynamics” in R. de Nalda and L. Banares (Eds): Ultrafast phenomena in molecular sciences
Springer Series in Chemical Physics 107, 145 – 170, (2014), DOI: 10.1007/978-3-319-02051-8_7

178. R. Obaid, D. Kinzel, M. Oppel, L. González
Discrimination of nuclear spin isomers exploiting the excited state dynamics of a duinodimethane derivative
J. Chem. Phys. 141, 164323, (2014), DOI: 10.1063/1.4899178

177. D. Kinzel, S. Zilberg, L. González
Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics
Phys. Chem. Chem. Phys. 16, 18686 – 18689, (2014), DOI: 10.1039/C4CP01456A

176. I. Corral, L. González, B. Mennucci
Quantum chemistry for excited states: from gas phase to complex environments. Special issue
Compt. Theor. Chem 1040 -1041, v, (2014), DOI: 10.1016/S2210-271X(14)00276-X

175. S. Mai, P. Marquetand, L. González
Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
J. Chem. Phys. 140, 204302, (2014), DOI: 10.1063/1.4875036

S. Mai, P. Marquetand, L. González
Excited-state dynamics in SO2: II. The role of triplet states in the bound state relaxation studied by surface-hopping simulations
arXiv:1302.1438, (2014)

174. M. G. Delcey, L. Freitag, T. B. Pedersen, F. Aquilante, R. Lindh, L. González
Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex
J. Chem. Phys. 140, 174103, (2014), DOI: 10.1063/1.4873349

173. L. Freitag, L. González
Theoretical spectroscopy and photodynamics of a ruthenium nitrosyl complex
Inorg. Chem. 53, 6415 – 6426, (2014), DOI: 10.1021/ic500283y

172. J. J. Nogueira, L. González
Molecular dynamics simulations of binding modes between methylene blue and DNA with alternating GC and AT sequences
Biochemistry 53, 2391-2412, (2014), DOI: 10.1021/bi500068z

171. D. Ferro-Costas, A. M. Pendas, L. González, R. A. Mosquera
Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
Phys. Chem. Chem. Phys. 16, 9249-9258, (2014), DOI: 10.1039/C4CP00431K

170. P. Kuhn, A. Gavriluta, G.E. Büchel, V.B. Arion, L. Freitag, L. González, G. Novitchi, J. Tommasino, E. Jeanneau, D. Luneau
Mechanism elucidation of the cis-trans isomerization of an azole
Journal of Biological Inorganic Chemistry 19, S612, (2014), DOI: 10.1007/s00775-014-1095-8

169. M. Oppel, L. González
50 Jahre Symposium für Theoretische Chemie und 3000 Jahre Atome, Moleküle und chemische Bindung
Bunsen Magazin 2, 52, (2014)

168. Y. Yang, M. Linke, T. von Haimberger, R. Matute, L. González, P. Schmieder, K. Heyne
Active and silent chromophore isoforms for phytochrome Pr photoisomerization: An alternative evolutionary strategy to optimize photoreaction quantum yields
Structural Dynamics 1, 014701, (2014), DOI: 10.1063/1.4865233

167. P. Marquetand, T. Weinacht, T. Rozgonyi, J. González-Vázquez, D. Geissler, L. González
“Vibrational and electronic wavepackets driven by strong field multiphoton ionization” in S. H. Lin, A. A. Villaeys, Y. Fujimura (Eds): Advances in Multiphoton Processes and Spectroscopy (AMPS), Vol. 21
World Scientific 21, 1-54, (2014), DOI: 10.1142/8851

  2013  

166. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, L. González
Singlet and triplet excited-state dynamics study of the keto and enol tautomers of cytosine
ChemPhysChem 14, 2920 – 2931, (2013), DOI: 10.1002/cphc.201300370

165. Y. Halpin, M. Schulz, A.C. Brooks, W.R. Browne, J.D. Wallis, L. González, P. Day, J.G. Vos
Electrochemistry and time dependent DFT study of a (Vinylenedithio)-TTF derivative in different oxidation states
Electrochimica Acta 100, 188 – 196, (2013), DOI: 10.1016/j.electacta.2013.03.114

164. M. Atsumi, R. Lindh, L. González, C. Gourlaouen, C. Daniel
Ab initio and DFT analysis of the low-lying electronic states of metal dihalides: Quantum chemical calculations on the neutral BrMCl (M=Cu, Ag, Au)
Phys. Chem. Chem. Phys. 15, 10151-10157, (2013), DOI: 10.1039/C3CP51150B

163. A. Gavriluta, G. Büchel, L. Freitag, G. Novitchi, J.-B. Tommasino, E. Jeanneau, P.-S. Kuhn, L. González, V. Arion, D. Luneau
Mechanism elucidation of the cis-trans isomerization of an Azole Ruthenium-Nitrosyl complex and its Osmium counterpart
Inorg. Chem. 52, 6260-6272, (2013), DOI: 10.1021/ic4004824

162. R. Goy, U.-P. Apfel, C. Elleouet, D. Escudero, M. Elstner, H. Görls, B. Dietzek, J. Talarmin, P. Schollhammer, L. González, W. Weigand
A silicon-heteroaromatic system as photosensitizer for light-driven hydrogen production by hydrogenase mimics
Eur. J. Inorg. Chem. 2013, 4466 – 4472, (2013), DOI: 10.1002/ejic.201300537

161. L. González, A. Stolow, M. Vrakking
Special issue on ultrafast and theoretical spectroscopy
ChemPhysChem 13, 1299-1305, (2013), DOI: 10.1002/cphc.201390031

160. S. Belz, O. Deeb, L. González, T. Grohmann, D. Kinzel, M. Leibscher, J. Manz, R. Obaid, M. Oppel, G.D. Xavier, S. Zilberg
Nuclear spin selective torsional states: implications of molecular symmetry
Z. Phys. Chem. 227, 1021 – 1048, (2013), DOI: 10.1524/zpch.2013.0385

159. D. Almeida, D. Kinzel, F. Ferreira da Silva, B. Puschnigg, D. Gschliesser, P. Scheier, S. Denifl, G. García, L. González, P. Limão-Vieira
N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initio calculation
Phys. Chem. Chem. Phys. 15, 11431-11440, (2013), DOI: 10.1039/C3CP50548K

158. R. Menzel, S. Kupfer, R. Mede, H. Görls, L. González, R. Beckert
Synthesis, properties and quantum chemical evaluation of solvatochromic pyridinium-phenyl-1,3-thiazol-4-olate betaine dyes
Tetrahedron 69, 1489-1498, (2013), DOI: 10.1016/j.tet.2012.12.016

157. S. Kupfer, J. Guthmuller, L. González
An assessment of RASSCF and TDDFT energies and gradients on an organic donor-acceptor dye assisted by resonance Raman spectroscopy
J. Chem. Theory Comput. 9, 543-554, (2013), DOI: 10.1021/ct3009057

  2012  

156. L. González, O. Kühn, P. Saalfrank
Tribute to Jörn Manz
J. Phys. Chem. A 116, 11041-11042, (2012), DOI: 10.1021/jp308136z

155. M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, L. González
Femtosecond intersystem crossing in the DNA nucleobase cytosine
J. Phys. Chem. Lett. 3, 3090-3095, (2012), DOI: 10.1021/jz301312h

154. M. Labuda, J. González-Vázquez, L. González
Ultrafast charge transfer dynamics induced by low energy collisions. Application to ion-atom and ion-molecule systems
Journal of Physics Conference Series 388, 082054, (2012), DOI: 10.1088/1742-6596/388/8/082054

153. S. Kupfer, M. Wächtler, J. Guthmuller, J. Popp, B. Dietzek, L. González
A novel Ru(II) polypyridine black dye investigated by resonance Raman spectroscopy and TDDFT calculations
J. Phys. Chem. C 116, 19968-19977, (2012), DOI: 10.1021/jp3067958

152. D. Geißler, P. Marquetand, J. González-Vázquez, L. González, T. Rozgonyi, T. Weinacht
Control of nuclear dynamics with strong ultrashort laser pulses
J. Phys. Chem. A 116, 11434-11440, (2012), DOI: 10.1021/jp306686n

151. M. Wächtler, S. Kupfer, J. Guthmuller, S. Rau, L. González, B. Dietzek
Structural control of photoinduced dynamics in 4H-imidazole-Ruthenium dyes
J. Phys. Chem. C 116, 5664-25676, (2012), DOI: 10.1021/jp309148u

150. G. Perez-Hernandez, J. González-Vázquez, L. González
IR spectrum of FHF- and FDF- revisited using a spectral method in four dimensions
J. Phys. Chem. A 116, 11361-11369, (2012), DOI: 10.1021/jp3058383

149. R. Menzel, S. Kupfer, R. Mede, D. Weiß, R. Beckert, L. González, H. Görls
Arylamine-modified thiazoles as donor-acceptor dyes: Quantum chemical evaluation of the charge transfer process and test as ligands in Ruthenium(II) complexes
Eur. J. Org. Chem. 27, 5231-5247, (2012), DOI: 10.1002/ejoc.201200688

148. M. Assmann, G. Worth, L. González
9D nonadiabatic quantum dynamics through a four-state degeneracy: Investigating the homolysis of the O-O bond in anthracene-9,10-endoperoxide
J. Chem. Phys. 137, 22A524, (2012), DOI: 10.1063/1.4742908

147. R. Menzel, D. Ogermann, S. Kupfer, D. Weiß, H. Görls, K. Kleinermanns, L. González, R. Beckert
4-Methoxy-1,3-thiazole based donor-acceptor dyes: Characterization, X-ray structure, DFT calculations and test as sensitizers for DSSC
Dyes Pigm. 94, 512-524, (2012), DOI: 10.1016/j.dyepig.2012.02.014

146. L. Martínez-Fernández, L. González, I. Corral
An ab initio mechanism for efficient population of triplet states in cytotoxic sulfur substituted DNA bases: The case of 6-thioguanine
Chem. Comm. 48, 2134-2136, (2012), DOI: 10.1039/c2cc15775f

145. C. Shu, T. Rozgonyi, L. González, N. Henriksen
A theoretical investigation of the feasibility of Tannor-Rice type control: Application to selective bond breakage in gas-phase dihalomethanes
J. Chem. Phys. 136, 174303, (2012), DOI: 10.1063/1.4706603

144. L. González, P. Marquetand
Photoinduced ultrafast dynamics and control of chemical reactions: from quantum to classical dynamics
Bunsen-Magazin 1, 13-23, (2012)

143. B. Schulze, D. Escudero, C. Friebe, R. Siebert, H. Görls, S. Sinn, M. Thomas, S. Mai, J. Popp, B. Dietzek, L. González, U. S. Schubert
Ruthenium(II) photosensitizers of tridentate click-derived cyclometalating ligands: A joint experimental and computational study
Chem. Eur. J. 18, 4010-4025, (2012), DOI: 10.1002/chem.201103451

142. Y. Yang, M. Linke, T. von Haimberger, J. Hahn, R. Matute, L. González, P. Schmieder, K. Heyne
Real-time tracking of phytochrome’s orientational changes during Pr photoisomerization
J. Am. Chem. Soc. 134, 1408-1411, (2012), DOI: 10.1021/ja209413d

141. M. Wächtler, J. Guthmuller, L. González, B. Dietzek
Analysis and characterization of coordination compounds by Resonance Raman spectroscopy
Coord. Chem. Rev. 256, 1479-1508, (2012), DOI: 10.1016/j.ccr.2012.02.004

140. D. Kinzel, P. Marquetand, L. González
Stark control of a chiral fluoroethylene derivative
J. Phys. Chem. A 116, 2743-2749, (2012), DOI: 10.1021/jp207947x

139. J. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, L. González
Mixed quantum-classical dynamics in the adiabatic representation to simulate molecules driven by strong laser pulses
J. Phys. Chem. A 116, 2800-2807, (2012), DOI: 10.1021/jp208997r

138. L. González, D. Escudero, L. Serrano-Andres
Progress and challenges in the calculation of electronic excited states
ChemPhysChem 13, 28-51, (2012), DOI: 10.1002/cphc.201100200

137. S. Kupfer, G. Pérez-Hernández, L. González
Singlet oxygen generation versus O–O homolysis in phenyl-substituted anthracene endoperoxides investigated by RASPT2, CASPT2, CC2 and TD-DFT methods
Theor. Chem. Acc. 131, 1295, (2012), DOI: 10.1007/s00214-012-1295-7

136. D. Escudero, B. Happ, A. Winter, M. Hager, U. Schubert, L. González
The radiative decay rates tune the emissive properties of Ru(II)polypyridyl complexes: A computational study
Chem. Asian J. 7, 667-671, (2012), DOI: 10.1002/asia.201100864

135. D. Kinzel, J. González-Váquez, L. González
H-abstraction is more efficient than cis-trans isomerization in (4-methylcyclohexylidene) fluoromethane. An ab initio molecular dynamics study
Phys. Chem. Chem. Phys. 14, 6241-6249, (2012), DOI: 10.1039/C1CP22646K

134. D. Escudero, L. González
RASPT2/RASSCF vs range-separated/hybrid DFT methods: Assessing the excited states of a Ru(II)bipyridyl complex
J. Chem. Theory Comp. 8, 203-213, (2012), DOI: 10.1021/ct200640q

133. R. Kretschmer, D. Kinzel, L. González
The role of hydrogen bonds in protein-ligand interactions. DFT calculations in 1,3-dihydrobenzimidazole-2 thione derivatives with glycinamide as model HIV RT inhibitors
Int. J. Quant. Chem. 112, 1786-1795, (2012), DOI: 10.1002/qua.23001

132. M. Łabuda, J. González-Vázquez, F. Martín, L. González
A non-adiabatic wavepacket dynamics of the low energy charge transfer process in the S3+ + H collision
Chem. Phys. 400, 165-170, (2012), DOI: 10.1016/j.chemphys.2012.03.019

  2011  

131. D. Kinzel, J. González-Vázquez, L. González
The role of πσ* states in the photochemistry of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane
Int. J. Quant. Chem. 11, 3394-3404, (2011), DOI: 10.1002/qua.23026

130. L. Martínez-Fernández, L. González, I. Corral
Can TD-DFT predict excited states in endoperoxides?
Comp. Theo. Chem. 975, 13-19, (2011), DOI: 10.1016/j.comptc.2011.03.021

129. B. Dietzek, S. Fey, R. Matute, L. González, M. Schmitt, J. Popp, A. Yartsev, G. Hermann
Wavelength-dependent photoproduct formation of phycocyanobilin in solution – indications for competing reaction pathways
Chem. Phys. Lett. 515, 163-169, (2011), DOI: 10.1016/j.cplett.2011.08.086

128. M. Wächtler, S. Kupfer, J. Guthmuller, J. Popp, L. González, B. Dietzek
Influence of multiple protonation on the initial excitation in a black dye
J. Phys. Chem. C 115, 24004-24012, (2011), DOI: 10.1021/jp2100717

127. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, P. Marquetand, T. Weinacht
Pulse shape dependent strong field ionization viewed with velocity map imaging
Phys. Rev. A 84, 053422, (2011), DOI: 10.1103/PhysRevA.84.053422

126. S. Kupfer, J. Guthmuller, M. Wächtler, S. Losse, S. Rau, B. Dietzek, J. Popp, L. González
Protonation effects on the resonance Raman properties of a novel (terpyridine)Ru(imidazole) complex: An experimental and theoretical case study
Phys. Chem. Chem. Phys. 13, 15580-15588, (2011), DOI: 10.1039/C1CP21521C

125. V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, L. González
A non-adiabatic quantum-classical dynamical study of the intramolecular excited state hydrogen transfer in ortho-Nitrobenzaldehyde
Phys. Chem. Chem. Phys. 13, 14685-14693, (2011), DOI: 10.1039/C1CP20620F

124. P. Marquetand, M. Richter, J. González-Vázquez, I. Sola, L. González
Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Faraday Discuss. 153, 261-273, (2011), DOI: 10.1039/C1FD00055A

123. R. Siebert, Chr. Hunger, J. Guthmuller, F. Schlütter, A. Winter, U. Schubert, L. González, B. Dietzek, J. Popp
Direct observation of temperature dependent excited-state equilibrium in dinuclear ruthenium terpyridine complexes bearing electron-poor bridging ligands
J. Phys. Chem. C 115, 12677-12688, (2011), DOI: 10.1021/jp203958f

122. B. Schulze, D. Escudero, Chr. Friebe, R. Siebert, H. Görls, U. Köhn, E. Altuntas, A. Baumgärtel, M. Hager, A. Winter, B. Dietzek, J. Popp, L. González, U. Schubert
A heteroleptic bis(tridentate) Ruthenium(II) complex of a click-derived abnormal Carbene pincer ligand with potential for photosensitzer application
Chem. Eur. J. 17, 5494-5498, (2011), DOI: 10.1002/chem.201100045

121. A. Migani, V. Leyva, F. Feixas, T. Schmierer, P. Gilch, I. Corral, L. González, L. Blancafort
Ultrafast irreversible phototautomerization of ortho-Nitrobenzaldehyde
Chem. Commun. 47, 6383-6385, (2011), DOI: 10.1039/C1CC11085C

120. D. Bender, L. González, St. Gräfe
“Short introduction into atomic and molecular configuration” in J. Popp (ed): Handbook of Biophotonics Volume 1
Wiley-VCH, ISBN: 978-3-527-41047-7, (2011)

119. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
SHARC – ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings
J. Chem. Theory Comput. 7, 1253-1258, (2011), DOI: 10.1021/ct1007394

M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, L. González
Correction to “SHARC – Ab initio molecular dynamics with surface hopping in the adiabatic representation including arbitrary couplings “
J. Chem. Theory Comput.. 8, 374-374, (2011), DOI: 10.1021/ct2005819

118. D. Tietze, S. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. González, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky
Revealing the position of the substrate in nickel superoxide dismutase: A model study
Angew. Chem. Int. Ed. 50, 2946-2950, (2011), DOI: 10.1002/anie.201005027

D. Tietze, S. Voigt, D. Mollenhauer, M. Tischler, D. Imhof, T. Gutmann, L. González, O. Ohlenschläger, H. Breitzke, M. Görlach, G. Buntkowsky
Bestimmung der Substratposition in der Nickel-Superoxiddismutase: eine Modellstudie
Angew. Chem. 123, 3002-3006, (2011), DOI: 10.1002/ange.201005027

117. V. Leyva, I. Corral, T. Schmierer, P. Gilch, L. González
A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes
Phys. Chem. Chem. Phys. 13, 4269-4278, (2011), DOI: 10.1039/C0CP01372B

116. D. Escudero, S. Trupp, B. Bussemer, G. Mohr, L. González
Spectroscopic properties of azobenzene-based pH indicator dyes: a quantum chemical and experimental study
J. Chem. Theory Comput. 7, 1062-1072, (2011), DOI: 10.1021/ct1007235

  2010  

115. J. González-Vázquez, L. González
A time-dependent picture of the ultrafast deactivation of keto-Cytosine including three-state conical intersections
ChemPhysChem 11, 3617-3624, (2010), DOI: 10.1002/cphc.201000557

114. M. Assmann, C. Sanz, G. Pérez-Hernández, G. A. Worth, L. González
Excited state dynamics of a model asymmetric molecular rotor: a five-dimensional study on 2-cyclopentylidene-tetrahydrofuran
Chem. Phys. 377, 86-95, (2010), DOI: 10.1016/j.chemphys.2010.08.019

113. J. González-Vázquez, L. González, S. Nichols, T. Weinacht, T. Rozgonyi
Exploring wavepacket dynamics behind strong-field momentum-dependent photodissociation in CH2BrI+
Phys. Chem. Chem. Phys. 12, 14203-14216, (2010), DOI: 10.1039/c0cp00303d

112. N. Tian, D. Lenkeit, S. Pelz, L. H. Fischer, D. Escudero, R. Schiewek, D. Klink, O. J. Schmitz, L. González, M. Schäferling, E. Holder
Structure-property relationship of red and green emitting iridium(III) complexes with respect to their temperature and oxygen sensitivity
Eur. J. Inorg. Chem. 2010, 4875-4885, (2010), DOI: 10.1002/ejic.201000610

111. I. Corral, L.González
Four-state conical intersections: The nonradiative deactivation funnel connected to O-O homolysis in benzene endoperoxide.
Chem. Phys. Lett. 499, 21-25, (2010), DOI: 10.1016/j.cplett.2010.08.084

110. J. Guthmuller, L. González
Simulation of the resonance Raman intensities of a Ruthenium-Palladium photocatalyst by time dependent density functional theory
Phys. Chem. Chem. Phys. 12, 14812-14821, (2010), DOI: 10.1039/C0CP00942C

109. M. Assmann, G. Pérez-Hernández, L. González
On the light driven isomerization of a model asymmetric molecular rotor: conformations and conical intersections of 2-cyclopentylidene-tetrahydrofuran
J. Phys. Chem. A 114, 9342-9348, (2010), DOI: 10.1021/jp104898t

108. C. Buendia, V. Leyva, L. González
Thermochemistry and UV-spectroscopy of alkyl peroxynitrates
J. Phys. Chem. A 114, 9537-9544, (2010), DOI: 10.1021/jp103854y

107. G. Pérez-Hernández, L. González
Mechanistic insight into light-driven molecular rotors: a conformational search in overcrowded alkenes by a pseudo-random approach
Phys. Chem. Chem. Phys. 12, 12279-12289, (2010), DOI: 10.1039/C0CP00324G

106. L. González, D. Bender
“Einführung in die computergestützte Quantenchemie” in D. Fey (Ed.): Grid-Computing: Eine Basistechnologie für Computational Science
Springer-Verlag Berlin Heidelberg, ISBN: 978-3540797463, (2010), DOI: 10.1007/978-3-540-79747-0_19

105. M. Kahnes, H. Görls, L. González, M. Westerhausen
Synthesis and catalytic application of bis(alkylzinc)-hydride di(2-pyridylmethyl)amides – An encapsulated alkylzinc hydride?
Organometallics 29, 3098-3108, (2010), DOI: 10.1021/om100153z

104. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, S. Nichols, T. Weinacht
Creation of multi-hole molecular wave packets via strong field ionization
Phys. Rev. A 82, 011402, (2010), DOI: 10.1103/PhysRevA.82.011402

103. G. Pérez-Hernández, A. Pelzer, L. González, T. Seideman
Biologically-inspired molecular machines driven by light. Optimal control of a unidirectional rotor
New J. Phys. 12, 075007, (2010), DOI: 10.1088/1367-2630/12/7/075007

102. D. Kinzel, A. Stolle, B. Ondruschka, L. González
Quantum chemical investigation of the thermal rearrangement of cis- and trans-pinane
Phys. Chem. Chem. Phys. 12, 9884-9892, (2010), DOI: 10.1039/C001019G

101. S. Tschierlei, M. Karnahl, M. Presselt, B. Dietzek, J. Guthmuller, L. González, M. Schmitt, S. Rau, J. Popp
Photochemical fate: The first step determines efficiency of H2 formation with a supramolecular photocatalyst
Angew. Chem. Int. Ed. 49, 3981-3984, (2010), DOI: 10.1002/anie.200906595

S. Tschierlei, M. Karnahl, M. Presselt, B. Dietzek, J. Guthmuller, L. González, M. Schmitt, S. Rau, J. Popp
Photochemisches Schicksal – der erste Schritt bestimmt die Effizienz der H2 Bildung mit einem supramolekularen Photokatalysator
Angew. Chem. 122, 4073-4076, (2010), DOI: 10.1002/ange.200906595

100. B. Happ, D. Escudero, M. D. Hager, C. Friebe, A. Winter, H. Görls, E. Altuntas, L. González, U. S. Schubert
N-heterocyclic donor- and acceptor-type ligands based on a 2-(1H-[1,2,3]triazol-4-yl)pyridines and their ruthenium(II) complexes
J. Org. Chem. 75, 4025-4038, (2010), DOI: 10.1021/jo100286r

99. S. Alfalah, D. Kinzel, J. González-Vázquez, L. González
Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane
Chem. Phys. 369, 138-144, (2010), DOI: 10.1016/j.chemphys.2010.03.017

98. M. Łabuda, J. González-Vázquez, L. González
A wavepacket study of the low-energy charge transfer process in the S3++H reaction using time-resolved electronic densities
Phys. Chem. Chem. Phys. 12, 5439-5445, (2010), DOI: 10.1039/B926825A

97. D. Mollenhauer, I. Corral, L. González
Four plus four state degeneracies in the O-O photolysis of aromatic endoperoxides
J. Phys. Chem. Lett. 1, 1036-1040, (2010), DOI: 10.1021/jz100196q

96. R. Matute, R. Contreras, L. González
Time-dependent DFT on phytochrome chromophores: A way to the right conformer
J. Phys. Chem. Lett. 1, 796-801, (2010), DOI: 10.1021/jz900432m

95. M. Kahnes, J. Richthof, H. Görls, D. Escudero, L. González, M. Westerhausen
Mechanistic studies on the alcoholysis and aminolysis of [(MeZn)2{μ-N(H)tBu}{μ-N(CH2Py)2}]
J. Organomet. Chem. 695, 280-290, (2010), DOI: 10.1016/j.jorganchem.2009.09.041

94. D. Escudero, T. Weisheit, W. Weigand, L. González
Photochemical behavior of (bisphosphane)(η2-tolane)Pt0 complexes in solution and in the solid state. Part B: Theoretical part
Dalton T. 39, 9505-9513, (2010), DOI: 10.1039/B925928G

93. T. Weisheit, D. Escudero, H. Petzold, H. Görls, L. González, W. Weigand
Photochemical behavior of (bisphosphane)(η2-tolane)Pt0 complexes in solution and in the solid state. Part A: Experimental considerations
Dalton T. 39, 9493-9504, (2010), DOI: 10.1039/B925562A

  2009  

92. J. González-Vázquez, L. González, I. Sola, J. Santamaria
Laser control of conical intersections: Quantum model simulations for the averaged loss-gain strategies of fast internal conversion in 1,1-difluoroethylene
J. Chem. Phys. 131, 104302, (2009), DOI: 10.1063/1.3223998

91. B. Beyer, C. Ulbricht, D. Escudero, C. Friebe, A. Winter, L. González, U. S. Schubert
Phenyl-1H-[1,2,3]triazoles as new cyclometalating ligands for Iridium(III) complexes
Organometallics 28, 5478-5488, (2009), DOI: 10.1021/om9003785

90. D. Escudero, M. Assmann, A. Pospiech, W. Weigand, L. González
Substituent effects on the light-induced C-C and C-Br bond activation in (bisphosphine)(-tolane)Pt0 complexes. A TD-DFT study
Phys. Chem. Chem. Phys. 11, 4593-4600, (2009), DOI: 10.1039/b903603b

89. J. González-Vázquez, L. González, E. Samoylova, T. Schultz
Thymine relaxation after UV irradiation: the role of tautomerization and πσ* states
Phys. Chem. Chem. Phys. 11, 3927-3934, (2009), DOI: 10.1039/b815602f

88. N. Elghobashi-Meinhard, L. González, I. Barth, T. Seideman
Few-cycle laser pulses to obtain spatial separationof OHF dissociation products (Selected for the Virtual Journal of Ultrafast Science, Vol. 8(2)
J. Chem. Phys. 130, 024310, (2009), DOI: 10.1063/1.3054276

87. J. A. Fallas, L. González, I. Corral
Density functional theory rationalization of the substituent effects in trifluoromethyl-pyridinol derivatives
Tetrahedron 65, 232-239, (2009), DOI: 10.1016/j.tet.2008.10.065

86. T. Rozgonyi, L. González
The role of molecular orientation and light polarization on the control of bond dissociation. Time-dependent simulations for CH2BrCl.
J. Mod. Optics 56, 790-798, (2009), DOI: 10.1080/09500340802226544

  2008  

85. L. González, J. González-Vázquez, E. Samoylova, T. Schultz
On the puzzling deactivation mechanism of thymine after light irradiation
AIP Conf. Proc. 180, 169-175, (2008), DOI: 10.1063/1.3058977

84. R. Matute, R. Contreras, G. Pérez-Hérnandez, L. González
The chromophore structure of the cyanobacterial phytochrome Cph1 as predicted by time-dependent density functional theory
J. Phys. Chem. B 112, 16253-16256, (2008), DOI: 10.1021/jp807471e

83. G. Pérez-Hernández, L. González, L. Serrano-Andrés
Rydberg or Valence? The long-standing question in the UV-absorption spectrum of 1,1′-bicyclohexylidene
ChemPhysChem 9, 2544-2549, (2008), DOI: 10.1002/cphc.200800454

82. G. J. Mohr, H. Müller, B. Bussemer, A. Stark, T. Carofiglio, S. Trupp, R. Heuermann, T. Henkel, D. Escudero, L. González
Design of acidochromic dyes for facile preparation of pH sensor layers
Anal. Bioanal. Chem. 392, 1411-1418, (2008), DOI: 10.1007/s00216-008-2428-7

81. L. González
“Laser control of chemical reactions”
in M. Lackner (Ed.): Lasers in Chemistry: Probing and Influencing Matter: Vol 2

Wiley-Vch, ISBN 3527319972, (2008)

80. V. Leyva, I. Corral, L. González
Ortho-nitrobenzaldehyde 1:1 water complexes. The influence of solute water interactions in the vertical excited spectrum
Z. Phys. Chem. 222, 1263-1278, (2008), DOI: 10.1524/zpch.2008.5387

79. T. Rozgonyi, L. González
Control of the photodissociation of CH2BrCl using a few-cyle IR driving laser pulse and a UV control pulse
Chem. Phys. Lett. 459, 39-43, (2008), DOI: 10.1016/j.cplett.2008.05.017

78. C. Litwinski, I. Corral, E. A. Ermilov, S. Tannert, D. Fix, S. Makarov, O. Suvorova, L. González, D. Wöhrle, B. Röder
Annulated dinuclear metal-free and Zn(II)-phthalocyanines: Photophysical studies and quantum mechanical calculations
J. Phys. Chem. B, 112, 8466-8476, (2008), DOI: 10.1021/jp800616r

77. J. González-Vázquez, L. González
A CASSCF and CASPT2 study of the photochemistry of 1,1- and 1,2-difluoroethylenes
Chem. Phys. 349/1-3, 287-295, (2008), DOI: 10.1016/j.chemphys.2008.01.043

76. B. Ondruschka, A. Stolle, W. Bonrath, D. Kinzel, L. González
Kinetic model for the thermal rearrangement of cis- and trans-Pinane
J. Phys. Chem. A 112, 5885-5892, (2008), DOI: 10.1021/jp800916b

75. T. Rozgonyi, L. González
A two-dimensional wave packet study of the non-adiabatic dynamics of CH2BrCl
J. Phys. Chem. A 112, 5573-5581, (2008), DOI: 10.1021/jp8011427

74. V. Leyva, I. Corral, T. Schmierer, B. Heinz, F. Feixas, A. Migani, L. Blancafort, P. Gilch, L. González
Electronic states of o-Nitrobenzaldehyde: A combined experimental and theoretical study
J. Phys. Chem. A 112, 5046-5053, (2008), DOI: 10.1021/jp711949j

73. I. Corral, L. González
Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra
J. Comput. Chem. 29, 1982-1991, (2008), DOI: 10.1002/jcc.20949

72. I. Corral, L. González, A. Lauer, W. Freyer, H. Fidder, K. Heyne
Identifying the low-lying electronic states of anthracene-9,10-endoperoxide
Chem. Phys. Lett. 452, 67-71, (2008), DOI: 10.1016/j.cplett.2007.12.013

71. H. Petzold, T. Weisheit, H. Görls, H. Breitze, G. Buntkowsky, D. Escudero, L. González, W. Weigand
Selective carbon-carbon bond cleavage of 2,2-dibromotolane via photolysis of its appropriate (diphosphine)Pt0 complex in solid state
Dalton Trans. 0, 1979-1981, (2008), DOI: 10.1039/b801230j

  2007  

70. L. González, T. Rozgonyi, D. Ambrosek, G. Pérez-Hernández
Laser control of wavepacket photodissociation and photoisomerization dynamics in isolated molecules in “COMPUTATIONAL METHODS IN SCIENCE AND ENGINEERING: Theory and Computation: Old Problems and New Challenges. Lectures Presented at the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)”. VOLUME 1. Editors: George Maroulis and Theodore E. Simos.
AIP. Conf. Proc. Vol. 963, 576-585, (2007), DOI: 10.1063/1.2827044

69. M. Schreiber, L. González
Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-Adenine-Cytosine mispairs
J. Comp. Chem. 28, 2299-2308, (2007), DOI: 10.1002/jcc.20743

68. V. May, D. Ambrosek, M. Oppel, L. González
Theory of ultrafast non-resonant multiphoton transitions in polyatomic molecules. Basics and application in optimal control theory
J. Chem. Phys. 127, 144102, (2007), DOI: 10.1063/1.2766717

67. D. Ambrosek, L. González
Control of concerted two bond versus single bond dissociation in CH3Co(CO)4 via an intermediate state using pump-dump laser pulses
J. Chem. Phys. 127, 134311, (2007), DOI: 10.1063/1.2780845

66. I. Corral, L. González
The electronic excited states of a model organic endoperoxide: A comparison of TD-DFT and ab initio methods
Chem. Phys. Lett. 446, 262-267, (2007), DOI: 10.1016/j.cplett.2007.08.067

65. R. B. Gerber, L. González, O. Kühn
Molecular wave packet dynamics (in honour of Jörn Manz)
Chem. Phys. 338, 79-80, (2007), DOI: 10.1016/j.chemphys.2007.06.001

64. I. Corral, L. González, A. Lauer, K. Heyne
“Light induced singlet oxygen generation” in “Biological systems: Applications and perspectives” in O. Kühn, L. Wöste (eds.): Analysis and Control of Ultrafast Photoinduced Reactions
Springer Series in Chemical Physics 87, Springer, Heidelberg., (2007), DOI: 10.1007/978-3-540-68038-3_9

63. M. Atsumi, L. González, C. Daniel
Spectroscopy of Ru(II) polypyridyl complexes used as intercalators in DNA: Towards a theoretical study of the light switch effect
J. Photochem. Photobiol. A: Chem. 190, 310-320, (2007), DOI: 10.1016/j.jphotochem.2007.01.015

62. M. Schreiber, L. González
The role of Ag(I) ions in the electronic spectroscopy of adenine-cytosine mispairs. A theoretical study
J. Photochem. Photobiol. A: Chem. 190, 301-309, (2007), DOI: 10.1016/j.jphotochem.2007.01.035

61. S. Zilberg, S. Cogan, Y. Haas, O. Deeb, L. González
Conical intersections in the photoisomerization and photodissociation of a chiral fluoroethylene derivative ((4-methylcyclohexylidene) fluoromethane)
Chem. Phys. Lett. 443, 43-48, (2007), DOI: 10.1016/j.cplett.2007.06.072

60. S. Sharif, I. G. Shenderovich, L. González, G. S. Denisov, D. N. Silverman, H.-H. Limbach
NMR and ab initio studies of small complexes formed between water and Pyridine derivatives in solid and liquid phase
J. Phys. Chem. A 111, 6084-6093, (2007), DOI: 10.1021/jp071725t

59. D. Ambrosek, S. Villaume, L. González, C. Daniel
Photoactivity and UV absorption spectroscopy of RCo(CO)4 (R=H, CH3) organometallic complexes
J. Phys. Chem. A 111, 4737-4742, (2007), DOI: 10.1021/jp0704259

58. L. González
Trendbericht Theoretische Chemie: Laserkontrolle
Nachrichten aus der Chemie 55, 315-317, (2007), DOI: 10.1002/nadc.200743746

57. L. González, J. Manz
“Control in organometallic complexes” in “Complex systems in the gas phase” in O. Kühn, L. Wöste (eds.): Analysis and Control of Ultrafast Photoinduced Reactions
Springer Series in Chemical Physics 87, 153-256, Springer, Heidelberg., (2007), DOI: 10.1007/978-3-540-68038-3_3

56. M. Schreiber, L. González
A CASPT2 study of the excited states of adenine tautomers with silver ions
Chem. Phys. Lett. 435, 136-141, (2007), DOI: 10.1016/j.cplett.2006.12.082

55. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka, L. González
An ab initio study of the excited states, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative
J. Phys. Chem. A 111, 238-243, (2007), DOI: 10.1021/jp066090x

  2006  

54. L. González, C. Daniel
Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study
J. Comput. Chem. 27, 1781-1786, (2006), DOI: 10.1002/jcc.20483

53. J. Full, L. González, J. Manz
Quantum chemistry based inversion of experimental pump-probe spectra: Model simulations for CpMn(CO)3
Chem. Phys. 329, 126-138, (2006), DOI: 10.1016/j.chemphys.2006.06.042

52. O. Kühn, L. González
“Laser-driven ultrafast hydrogen transfer dynamics” in R. L. Schowen, J. T. Hynes, J. Klinman, H. H. Limbach, (eds.): Hydrogen-Transfer Reactions. Volume 1: Physical and Chemical Aspects I-III
Wiley-VCH, Weinheim, p. 79, (2006), DOI: 10.1002/9783527611546.ch4

51. T. Rozgonyi, L. González
On the location of conical intersections in CH2BrCl using MS-CASPT2
J. Phys. Chem. A 110, 10251-10259, (2006), DOI: 10.1021/jp057199s

50. L. González, J. Full
A first principles approach to optimal control
Theor. Chem. Acc. 116, 148-159. Special issue on “New perspectives in Theoretical Chemistry”, ed. by C. J. Cramer and D. G. Truhlar, (2006), DOI: 10.1007/s00214-005-0035-7

49. D. Ambrosek, M. Oppel, L. González, V. May
Application of the optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules
Optics Comm. 264, 502-510, (2006), DOI: 10.1016/j.optcom.2006.03.079

48. N. Elghobashi, L. González
A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions
J. Chem. Phys. 124, 174308-1/174308-12, (2006), DOI: 10.1063/1.2191042

47. D. Ambrosek, S. Villaume, L. González, C. Daniel
A multi state-CASPT2 vs. TD-DFT study of the electronic excited states of RCo(CO)4 (R=H, CH3) organometallic complexes
Chem. Phys. Lett. 417, 545-549, (2006), DOI: 10.1016/j.cplett.2005.10.056

46. I. Barth, L. González, C. Lasser, J. Manz, T. Rozgonyi
Laser control of nuclear and electron dynamics: Bond selective photodissociation and electron circulation in coherent control of molecules, by B. Lasorne and G. A. Worth (eds.), CCP6
Daresbury, U.K. ISBN 0-9545289-5-6, (2006)

  2005  

45. L. González, B. Schmidt, J. Manz, M. F. Shibl
Optical resolution of oriented enantiomers via photodissociation: quantum simulations for H2POSD
Phys. Chem. Chem. Phys. 7, 4096-4101, (2005), DOI: 10.1039/B511495K

44. J. Full, L. González, J. Manz
Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans’ picture. Application to femtosecond pump-probe spectroscopy
Chem. Phys. 314, 143-158, (2005), DOI: 10.1016/j.chemphys.2005.01.030

43. L. González
Auf dem Weg zur Professorin
Nachrichten aus der Chemie 53, 713, (2005), DOI: 10.1002/nadc.20050530650

  2004  

42. L. González
Quantum control of reactions with few-cycle infrared and ultraviolet laser pulses
J. Mol. Struct. (Theochem) 709, 207-213, (2004), DOI: 10.1016/j.theochem.2003.12.057

41. K. Hoki, L. González, M. F. Shibl, Y. Fujimura
Sequential pump-dump control of photoisomerization competing with photodissociation of optical isomers
J. Phys. Chem. A 108, 6455-6463, (2004), DOI: 10.1021/jp0495038

40. N. Elghobashi, L. González
Breaking the strong and weak bonds of OHF- using few-cycle IR+UV laser pulses
Phys. Chem. Chem. Phys. 6, 4071-4073, (2004), DOI: 10.1039/B409446H

39. N. Elghobashi, L. González, J. Manz
Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF using IR + UV laser pulses
J. Chem. Phys. 120, 8002-8014, (2004), DOI: 10.1063/1.1691022

38. K. Hoki, M. Sato, M. Yamaki, R. Sahnoun, L. González, S. Koseki, Y. Fujimura
Chiral molecular motors ignited by femtosecond pump-dump laser pulses
J. Phys. Chem. B 108, 4916-4921, (2004), DOI: 10.1021/jp036437l

37. Y. Fujimura, L. González, D. Kröner, J. Manz, I. Mehdaoui, B. Schmidt
Quantum ignition of intramolecular rotation by means of IR + UV laser pulses
Chem. Phys. Lett. 386, 248-253, (2004), DOI: 10.1016/j.cplett.2004.01.070

36. D. Kröner, L. González
Optical enantioselection in a random ensemble of unidirectionally oriented chiral olefins
Chem. Phys. 298, 55-63, (2004), DOI: 10.1016/j.chemphys.2003.11.022

35. L. González, L. Bañares
Hacia la química de diseño por medio del control cuántico con pulsos láser
Anales de Química, Real Sociedad Española de Química 100, 5-15, (2004)

Press release:
Tendencias Tecnológicas,

34. L. Bañares, L. González
Química bajo control
EL PAIS, (2004)

  2003  

33. N. Elghobashi, L. González, J. Manz
Quantum simulations for isotopes effects of IR + UV laser pulses on symmetry and selective hydrogen bond breaking
Z. Phys. Chem. 217, 1577-1596, (2003), DOI: 10.1524/zpch.217.12.1577.20472

32. D. Ambrosek, M. Oppel, L. González, V. May
Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn(CO)3
Chem. Phys. Lett. 380, 536-541, (2003), DOI: 10.1016/j.cplett.2003.09.041

31. D. Kröner, L. González
Enantio-selective separation of axial chiral olefins by laser pulses using coupled torsion and pyramidalization motions
Phys. Chem. Chem. Phys. 5, 3933-3942, (2003), DOI: 10.1039/B303891B

30. D. Kröner, M. F. Shibl, L. González
Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment
Chem. Phys. Lett. 372, 242-248, (2003), DOI: 10.1016/S0009-2614(03)00407-X

29. C. Daniel, J. Full, L. González, C. Lupulescu, J. Manz, A. Merli, S. Vajda, L. Wöste
Deciphering the reaction dynamics underlying optimal control laser fields
Science 299, 536-539, (2003), DOI: 10.1126/science.1078517

  2002  

28. T. Rozgonyi, L. González
Photochemistry of CH2BrCl: An ab initio and dynamical study
J. Phys. Chem. A 106, 11150-11161, (2002), DOI: 10.1021/jp026877x

27. J. Full, C. Daniel, L. González
Ultrafast non-adiabatic laser-induced photodissociation dynamics of CpMn(CO)3: An ab initio quantum chemical and dynamical study
Phys. Chem. Chem. Phys. 5, 87-96, (2002), DOI: 10.1039/B207765E

26. K. Hoki, L. González, Y. Fujimura
Quantum control of molecular handedness in a randomly oriented racemic mixture using three polarization components of electric fields
J. Chem. Phys. 116, 8799-8802, (2002), DOI: 10.1063/1.1472512

25. K. Hoki, L. González, Y. Fujimura
Control of molecular handedness using pump-pump laser pulses
J. Chem. Phys. 116, 2433-2438, (2002), DOI: 10.1063/1.1432996

  2001  

24. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki, H. Umeda
Quantum control of isomerization and enantiomer preparation
Advances in Multiphoton Processes and Spectroscopy 14, 30-46, “The Quantum Control of Molecular Reaction Dynamics” eds. R.J. Gordon and Y. Fujimura (World Scientific, Singapore), (2001), DOI: 10.1142/9789812791948_0003

23. T. Rozgonyi, T. Feurer, L. González
A MS-CASPT2 study of the low-lying electronic excited states of CH2BrCl
Chem. Phys. Lett. 350, 155-164, (2001), DOI: 10.1016/S0009-2614(01)01273-8

22. N. Doslic, Y. Fujimura, L. González, K. Hoki, O. Kühn, J. Manz, Y. Ohtsuki
An ab initio approach to quantum control of isomerization reactions: Proton transfer and selective preparation of enantiomers
F. C. De Schryver, S. De Feyter, G. Schweitzer (Eds.), ,Femtochemistry’ (Wiley-VCH, Weinheim, 2001) 189-198, (2001), DOI: 10.1002/3527600183.ch9

21. L. González, D. Kröner, I. R. Solá
Separation of enantiomers by UV laser pulses in H2POSH: π-Pulses vs. adiabatic transitions
J. Chem. Phys. 115, 2519-2529, (2001), DOI: 10.1063/1.1384871

20. O. Mó, M. Yáñez, L. González, J. Elguero
Spontaneous self-ionization in the gas-phase. A theoretical prediction
ChemPhysChem 2, 465-467, (2001), DOI: 10.1002/1439-7641(20010716)2:7<465::AID-CPHC465>3.0.CO;2-3

19. C. Daniel, J. Full, L. González, C. Kaposta, M. Krenz, C. Lupulescu, J. Manz, S. Minemoto, M. Oppel, P. Rosendo-Francisco, St. Vajda, L. Wöste
Analysis and control on η5-CpMn(CO)3 fragmentation processes
Chem. Phys. 267, 247-260, (2001), DOI: 10.1016/S0301-0104(01)00315-9

18. A. S. Léal, D. Kröner, L. González
Isotopic effects on the control of molecular handedness of H2POSH by ultrashort laser pulses
Eur. Phys. J. D 14, 185-190, (2001), DOI: 10.1007/s100530170216

17. J. Full, L. González, C. Daniel
A CASSCF/CASPT2 and TD-DFT study of the low-lying excited states of η5-CpMn(CO)3
J. Phys. Chem. A 105, 184-189, (2001), DOI: 10.1021/jp002042f

  2000  

16. L. González, K. Hoki, D. Kröner, A. S. Léal, J. Manz, Y. Ohtsuki
Selective preparation of enantiomers by laser pulses: From optimal control to specific pump and dump transitions
J. Chem. Phys. 113, 11134-11142, (2000), DOI: 10.1063/1.1310595

15. Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, Y. Ohtsuki
From a racemate to a pure enantiomer by laser pulses: Quantum model simulations for H2POSH
Angew. Chem. Int. Ed. 39, 4586-4588, (2000), DOI: 10.1002/1521-3773(20001215)39:24<4586::AID-ANIE4586>3.0.CO;2-H

Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, Y. Ohtsuki
Zur Laserpuls-Präparation reiner Enantiomere aus einem Racemat: Quantenmechanische Modellsimulation für H2POSH
Angew. Chem. 112, 4785-4788, (2000), DOI: 10.1002/1521-3757(20001215)112:24<4785::AID-ANGE4785>3.0.CO;2-L

14. F. Fernández-Morata, M. Alcamí, L. González, M. Yáñez
Thermochemistry of the reactions F+(3P, 1D) + PH3 in the gas phase
J. Phys. Chem. A 104, 8075-8080, (2000), DOI: 10.1021/jp000674w

13. S. Wilsey, L. González, M. A. Robb, K. N. Houk
Ground- and excited-state surfaces for the [2+2]-photocycloaddition of α , β=-Enones to Alkenes
J. Am. Chem. Soc. 122, 5866-5876, (2000), DOI: 10.1021/ja0006595

12. L. González, O. Mó, M. Yáñez
“Protonation and deprotonation of thiomalonaldehyde. The role of intramolecular hydrogen bond” in S. S. Xantheas (ed), Recent Theoretical and Experimental Advances in Hydrogen-Bonded Clusters, NATO-ASI, Series C, Kluwer
Academic Publishers, Dordrecht, 561, 393-402, (2000)

  1999  

11. L. González, O. Mó, M. Yáñez
Density functional theory study on ethanol dimers and cyclic ethanol trimers
J. Chem. Phys. 111, 3855-3861, (1999), DOI: 10.1063/1.479689

10. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki
Selective preparation of enantiomers by laser pulses: Quantum model simulations for H2POSH
Chem. Phys. Lett. 306, 1-8, (1999), DOI: 10.1016/S0009-2614(99)00440-6

Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki
Corrigendum to: Selective preparation of enantiomers by laser pulses: Quantum model simulation for H2POSH
Chem. Phys. Lett. 310, 578-579, (1999), DOI: 10.1016/S0009-2614(99)00795-2

9. L. González, O. Mó, M. Yáñez
Substituent effects on the strength of the intramolecular hydrogen bond of thiomalonaldehyde
J. Org. Chem. 64, 2314-2321, (1999), DOI: 10.1021/jo981982h

8. N. Doslic, K. Sundermann, L. González, O. Mó, J. Giraud-Girard, O. Kühn
Ultrafast photoinduced dissipative hydrogen switching dynamics in thioacetylacetone
Phys. Chem. Chem. Phys. 1, 1249-1257, (1999), DOI: 10.1039/A808452A

  1998  

7. L. González, O. Mó, M. Yáñez, J. Elguero
Very strong hydrogen bonds in neutral molecules: the phosphinic acid dimers
J. Chem. Phys. 109, 2685, (1998), DOI: 10.1063/1.476868

6. L. González, O. Mó, M. Yáñez
High level ab initio and DFT studies on methanol-water dimers and cyclic methanol-(water)2 trimer
J. Chem. Phys. 109, 139-150, (1998), DOI: 10.1063/1.476531

5. L. González, O. Mó, M. Yáñez
Proton transfer in dissociative protonation processes
J. Phys. Chem. A 102, 1356-1364, (1998), DOI: 10.1021/jp971849d

  1997  

4. L. González, O. Mó, M. Yáñez
High level ab initio calculations on the intramolecular hyudrogen bond in thiomalonaldehyde
J. Phys. Chem. A 101, 9710-9719, (1997), DOI: 10.1021/jp970735z

3. L. González, O. Mó, M. Yáñez
High level ab initio vs DFT calculations on (H20)2-H20 clusters as prototypes of multiples hydrogen bond systems
J. Comp. Chem. 18, 1124-1135, (1997), DOI: 10.1002/(SICI)1096-987X(19970715)18:9<1124::AID-JCC2>3.0.CO;2-T

  1996  

2. L. González, O. Mó, M. Yáñez
High level ab initio calculations on the 1,2-dithioglioxal/1,2-dithiete isomerism
Chem. Phys. Lett. 263, 407-413, (1996), DOI: 10.1016/S0009-2614(96)01240-7

1. L. González, O. Mó, M. Yáñez, J. Elguero
Cooperative effects in water trimers. The performance of density functional approaches
J. Mol. Struct. (Theochem) 371, 1-10, (1996), DOI: 10.1016/S0166-1280(96)04532-0

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