Please choose year
, type and author of publication.

  2017  

323. M. Gastegger, L. González, P. Marquetand
Density Functionals designed by a Genetic Algorithm: The VG species
(submitted), (2017)

322. 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), (2017)

321. 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
(submitted), (2017)

320. S. Mai, F. Plasser, M. Pabst, F. Neese, A. Köhn, and Leticia González
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
(submitted), (2017)

319. C. Rauer, J. J. Nogueira, P. Marquetand, L. González
Stepwise Photosensitized Thymine Dimerization: a Tale of Two Triplets
(submitted), (2017)

318. 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
(submitted), (2017)

317. 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
(submitted), (2017)

316. K. Kirchner, Jan Pecak, Mathias Glatz, Berthold Stöger, Roland Bittner, Helmuth Hoffmann, Andrew Atkins,
L. González
Visible Light-Induced cis/trans Isomerization of Dicarbonyl Fe(II) PNP Pincer Complexes
(submitted), (2017)

315. 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
(submitted), (2017)

314. F. Plasser, S. Mewes, A. Dreuw, L. González
Detailed wavefunction analysis for multireference methods: Implementation in the Molcas program package and applications to tetracene
(submitted), (2017)

313. M. Gastegger, J. Behler, P. Marquetand
Machine Learning Molecular Dynamics for the Simulation of Infrared Spectra
Chem. Sci. (accepted), DOI: 10.1039/C7SC02267K, (2017)

312. N. Crespo, P. A. Sánchez-Murcia, F. Gago, J. Cejudo-Sanches, M. A Galmes, J. Fernández-Lucas, J. M. Mancheño
2'-Deoxyribosyltransferase from Leishmania mexicana, an efficient biocatalyst for one- pot, one-step synthesis of nucleosides from poorly soluble purine bases
Appl. Microbiol. Biotechnol. (accepted), DOI: 10.1007/s00253-017-8450-y, (2017)

311. 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. (accepted), (2017)

310. M. F.S.J. Menger, S. Caprasecca, B. Mennucci
Excited state gradients in polarizable QM/MM models: an induced dipole formulation
J. Chem. Theory Comput. (in press), DOI: 10.1021/acs.jctc.7b00475, (2017)

309. S. Chopra, F. Plasser
UV absorption in metal decorated boron nitride flakes: a theoretical analysis of excited states
Mol. Phys. (in press), DOI: 10.1080/00268976.2017.1324646, (2017)

308. A. J. Atkins, L. González
Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3]2+
(in press), DOI: 10.1021/acs.jpclett.7b01479, (2017)

307. I. Georgieva A.J. A. Aquino, N. Trendafilova, H. Lischka
High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution Photochemistry and Photobiology
(in press), DOI: 10.1111/php.12778, (2017)

306. A. Zhao, P. Sándor, V. Tagliamonti, T. Rozgonyi, P. Marquetand, T. Weinacht
Ionic dynamics underlying strong-field dissociative molecular ionization
Phys. Rev. A, 96, 023404, (2017)

305. V. Tagliamonti, B. Kaufman, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
Time-resolved measurement of internal conversion dynamics in strong-field molecular ionization
Phys. Rev. A, 96, 021401(R), (2017)

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

303. 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 (14), 3815–3818, (2017)

302. P. Kautny, F. Glöcklhofer, T. Kader, J.-M. Mewes, B. Stoeger, J. Fröhlich, D. Lumpi, F. Plasser
Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modifications and solvation
Phys. Chem. Chem. Phys., 19, 18055–18067, (2017)

301. 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)

300. 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)

299. 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 (10), 2662–2665, (2017)

298. 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 (20), 5187–5196, (2017)

297. A. Das, T. Müller, F. Plasser, D. B. Krisiloff, E. A. Carter, H. Lischka
Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene
J. Chem. Theory Comput., 13 (6), 2612–2622, (2017)

296. H. Pasalic, A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, H. Lischka
Cation-π interactions in competition with cation microhydration: A theoretical study of alkali metal cation-pyrene complexes
J. Mol. Model. 23, 131, (2017)

295. F. Peccati, S. Mai, L. González
Insights into the Dissociation of 5-Bromouracil after UV Excitation
Phil. Trans. R. Soc. A 375, 20160202, (2017)

F. Peccati, S. Mai, L. González
Insights into the Dissociation of 5-Bromouracil after UV Excitation
arXiv:1611.01047, (2016).

294. A. Karpfen
On the structure of the H2CO-HNO dimer: Planar or orthogonal?
Comp. Theor. Chem. 1108, 10-17, (2017)

293. S. A. Mewes, F. Plasser, A. Dreuw
Universal exciton size in organic polymers is determined by non-local orbital exchange in TDDFT
J. Phys. Chem. Lett.8, 1205-1210, (2017)

292. C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. W. Samuel, S. Schumacher
Ultrafast electronic energy transfer in an orthogonal molecular dyad
J. Phys. Chem. Lett. 8, 1086-1092, (2017)

291. 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)

290. 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)

289. J. J. Nogueira, M. Meixner, M. Bittermann, L. González
Impact of Lipid Environment on Photodamage Activation of Methylene Blue
ChemPhotoChem 1, 178-182, (2017)

288. 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)

Spotlight:
J. Phys. Chem. Lett. 8, 889, (2017).

Press release:
Medienportal Uni Wien, Der Standard , Austria Presse Agentur Science Natur & Technik, Österreich Journal , Innovations Report, Jura Forum, Labo Online, Informationsdienst Wissenschaft, myinforms.com, publicnow.com, Science Newsline, Newscaf, phys.org, rdmag.com, eScience News, EurekAlert, bionity, analytik.de,

287. A. Luzanov, F. Plasser, A. Das, H. Lischka
Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons
J. Chem. Phys. 146, 064106, (2017)

286. P. Zobel, J. J. Nogueira, L. González
The IPEA Dilemma in CASPT2
Chem. Sci. 8, 1482 – 1499, (2017)

Press release:
Medienportal Uni Wien, Chemie.de, Austria Presse Agentur Science, Labo Online,

285. 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)

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).

284. 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)

283. 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)

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).

282. R. Nieman, A. Das, A. A. J. Aquino, R. G. Amorim, F. B. C. Machado, H. Lischka
Single and Double Carbon Vacancies in Pyrene as First Models for Graphene Defects: A Survey of the Chemical Reactivity toward Hydrogen
Chem. Phys. 482, 346-354, (2017)

281. 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)

S. Mai, M. Richter, P. Marquetand, L. González
The DNA Nucleobase Thymine in Motion – Intersystem Crossing Simulated with Surface Hopping
arxiv:1610.04436 , (2016).

280. P. Marquetand, J. J. Nogueira, S. Mai, F.
Plasser, L. González
Challenges in Simulating Light-Induced Processes in DNA
Molecules 22, 49, (2017)

  2016  

279. B. Holzer, J. Bintinger, D. Lumpi, C. Choi, Y. Kim, B. Stöger, C. Hametner, M. Marchetti-Deschmann, F. Plasser, E. Horkel, I. Kymissis, J. Fröhlich
Color Fine Tuning of Optical Materials Through Rational Design
(in press), DOI: 10.1002/cphc.201601204, (2016)

278. X. Xie, S. Roither, D. Kartashov, L. Zhang, A. Baltuška, M. Kitzler
Channel-resolved subcycle interferences of electron wave packets emitted from H2 in two-color laser fields
HPLaser 4, e40, (2016)

277. 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)

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).

Press release:
Medienportal Uni Wien,

276. 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)

Press release:
Medienportal Uni Wien, Austria Presse Agentur Science, Medizin Aspekte, Labo Online, Innovations Report, Informationsdienst Wissenschaft, Analytik.de, Österreich Journal, Journal Onkologie, Schattenblick, AcademiaNet,

275. 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)

Press release:
Clinicum 11, 37, Medienportal Uni Wien, Austria Presse Agentur Science Medizin & Biotech, Science ORF, Der Standard, Life Science Austria, Austria Presse Agentur Science Natur & Technik, Kronen Zeitung, Österreich Journal, Labo Online, Innovations Report, Medizin Aspekte, Chemie.de, Greentech Germany, Schattenblick, Analytik News, Analytik.de,

274. S. Larimian, S. Erattupuzha, C. Lemell, S. Yoshida, S. Nagele, R. Maurer, A. Baltuška, J. Burgdörfer, M. Kitzler, X. Xie
Coincidence spectroscopy of high-lying Rydberg states produced in strong laser fields
Phys. Rev. A 94, 033401, (2016)

273. I. Borges, Jr, E. Uhl, L. Modesto-Costa, A. J. A. Aquino, H. Lischka
Insight into the excited state electronic and structural properties of the organic photovoltaic donor polymer Poly(thieno[3,4-b]-thiophene benzodithiophene) by means of ab initio and density functional theory.
J. Phys. Chem. C, 120, 21818-21826, (2016)

272. 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)

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

270. N. J. Silva, F. B. C. Machado, H. Lischka, A. J. A. Aquino
pi-pi Stacking between Polyaromatic Hydrocarbon Sheets beyond Dispersion Interactions
Phys. Chem. Chem. Phys. 18, 22300-22310, (2016)

269. F. Plasser
Entanglement entropy of electronic excitations
J. Chem. Phys. 144, 194107, (2016)

268. 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)

267. 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)

266. V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses
Phys. Rev. A 93, 051401(R), (2016)

V. Tagliamonti, P. Sándor, A. Zhao, T. Rozgonyi, P. Marquetand, T. Weinacht
Nonadiabatic dynamics and multiphoton resonances in strong field molecular ionization with few cycle laser pulses
arXiv:1611.09395, (2016).

265. 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)

Press release:
Medienportal Uni Wien,

264. M. Gastegger, C. Kauffmann, J.Behler, P. Marquetand
Comparing the Accuracy of High-Dimensional Neural Network Potentials and the Systematic Molecular Fragmentation Method: A Benchmark Study for all-trans Alkanes
J. Chem. Phys. 144, 194110, (2016)

263. M. Vazdar, M. Eckert-Maksić, and H. Lischka
The Antiferromagnetic Spin Coupling in non-Kekulé Acenes – Impressive Poly-Radical Character Revealed by High Level Multi-Reference Methods
Chem. Phys. Chem. 17, 2013-2021, (2016)

262. C. Rungnim, R. Chanajaree, T. Rungrotmongkol, S. Hannongbua, N. Kungwan, P. Wolschann, A. Karpfen, V. Parasuk
How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster?
J. Mol. Model 22, 85, (2016)

261. 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. 1566-1576, (2016)

260. M. Ruckenbauer, S. Mai, P. Marquetand, L. González
Revealing deactivation pathways hidden in time-resolved photoelectron spectra
Sci. Rep. 6, 35522 , (2016)

259. P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht
Strong Field Molecular Ionization in the Impulsive Limit: Freezing Vibrations with Short Pulses
Phys. Rev. Lett., 116, 063002 , (2016)

P. Sándor, V. Tagliamonti, A. Zhao, T. Rozgonyi, M. Ruckenbauer, P. Marquetand, T. Weinacht
Strong field molecular ionization in the impulsive limit: freezing vibrations with short pulses
arXiv:1611.09142, (2016).

258. A. Das, T. Müller, F. Plasser, H. Lischka
The Polyradical Character of Triangular non-Kekulé Structures, Zethrenes, p-Quinodimethane Linked Bisphenalenyl and the Clar Goblet in Comparison: An Extended Multireference Study
J. Phys. Chem. A, 120, 1625-1636, (2016)

257. 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)

256. 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)

255. 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)

254. 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)

253. 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)

Press release:
Medienportal Uni Wien,

252. 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)

M. Ruckenbauer, S. Mai, P. Marquetand, L. González
Photoelectron Spectra of 2-Thiouracil, 4-Thiouracil and 2,4-Dithiouracil
arXiv:1512.02905, (2015).

251. C. Bernardes, K. Shimizu, J. Canongia Lopes, P. Marquetand, E. Heid, O. Steinhauser, C. Schröder
Additive polarizabilities in ionic liquids
Phys. Chem. Chem. Phys. 18, 1665-1670, (2016)

250. 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)

249. S. Mewes, J.-M. Mewes, A. Dreuw, F. Plasser
Excitons in poly(para phenylene vinylene): A quantum-chemical perspective based on high-level ab initio calculations
Phys. Chem. Chem. Phys. 18, 2548, (2016)

248. F. Aquilante et al.
Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table
J. Comp. Chem. 37, 506, (2016)

  2015  

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

246. S. Mewes, F. Plasser, A. Dreuw
Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters
J. Chem. Phys. 143, 171101, (2015)

245. F. Plasser, B. Thomitzni, S. A. Bäppler, J Wenzel, D. R. Rehn, M. Wormit, A. Dreuw
Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation
J. Comput. Chem., 36, 1609−1620, (2015)

244. 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)

243. 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)

242. S. Kraner, R. Scholz, F. Plasser, C. Koerner, K. Leo
Exciton size and binding energy limitations in one-dimensional organic materials
J. Chem. Phys. 143, 244905, (2015)

241. D. Kinzel, S. Zilberg, L. González
Origin of the Regioselectivity in the Gas-phase Aniline + CH+3 Electrophilic Aromatic Substitution
ChemPhysChem 16, 2366-2374, (2015)

240. A. Karpfen
On the potential energy surfaces of dimers formed between trans-glyoxal, trans-acrolein and formaldehyde
Comp. Theor. Chem. 1061 60-71, (2015)

239. M. Gastegger, P. Marquetand
High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm
J Chem Theory Comput 11 (5), 2187-2198, (2015)

238. R. Obaid, D. Kinzel, M. Oppel, L. González
Separating nuclear spin isomers using a pump-dump laser scheme
Theor. Chem. Acc. 134, 46, (2015)

237. 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)

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

236. M. Jäger, L. Freitag, L. González
Using computational chemistry to design Ru photosensitizers with directional charge transfer
Coord. Chem. Rev. 304, 146-165, (2015)

235. 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)

S. Mai, P. Marquetand, L. González
A general method to describe intersystem crossing dynamics in trajectory surface hopping
arXiv: 1703.09456, (2017).

234. M. Oppel
50. Symposium für Theoretische
Chemie in Wien

Bunsen Magazin 1, 26-27, (2015)

233. F. Latorre, J. Guthmuller, P.Marquetand
A Spectroscopic Study of the
cis/trans-Isomers of Penta-2,4-dienoic Acid Attached to Gold Nanoclusters

Phys. Chem. Chem. Phys. 17, 7648-7658, (2015)

232. 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)

J. J. Nogueira, M. Oppel, L. González
Verstärkung der Interkombinationseffizienz von Phenotiaziniumfarbstoffen durch Einlagerung in DNA
Angew. Chem. 127, 4450 – 4453, (2015).

Press release:
Medienportal Uni Wien,

231. A. Ribeiro Santos, D. Escudero, L. González, G. Orellana
Unravelling the quenching mechanisms of a luminescent Ru(II) probe for Cu(II)
Chemistry – An Asian Journal, 10, 622-629, (2015)

230. 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)

229. 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)

228. 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)

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).

227. 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)

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

226. F. Plasser, A. J. A. Aquino, H. Lischka, and D. Nachtigallová
Electronic Excitation Processes in Single-Strand and Double-Strand DNA : A Computational Approach
Topics in Current Chemistry 356, 1-37, (2015)

225. T. Hoffmann-Ostenhof, A. Laptev
Hardy inequalities with homogeneous weights
J. Funct. Anal., 268, 3278-3289, 2015, (2015)

224. B. Helffer, T. Hoffmann-Ostenhof
A review on large k minimal k-partitions and Pleijel’s Theorem
Contemporary Math. 640, Spectral Theory and Partial Differential equations . G. Eskin, L. Friedlander, J. Garnett, Editors. AMS 2015, 39-58, (2015)

223. T. Hoffmann-Ostenhof
Eigenfunctions of 2-Dimensional Tori and for Rectangles with Neumann Boundary Conditions
Moscow Math J., 15, 101-106, (2015)

222. I. Georgieva, A. J. A. Aquino, F. Plasser, N. Trendafilova, A. Köhn, H. Lischka
Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ∗ State
J. Phys. Chem. A, 2015, 119 (24), pp 6232−6243, (2015)

221. T. M. Cardozo, A. J. A. Aquino, M. Barbatti, I. Borges Jr.,and H. Lischka
Absorption and Fluorescence Spectra of Poly-(p-phenylene vinylene) (PPV) oligomers: An Ab Initio Simulation
J. Phys. Chem. A, 119 (9), pp 1787-1795, (2015)

220. R. F. K. Spada, L. F. A. Ferrão, R. J. Rocha, K. Iha, J. A. F. F. Rocco, O. Roberto-Neto, H. Lischka, and F. B. C. Machado
Hydrogen Abstraction from the Hydrazine Molecule by an Oxygen Atom
J. Phys. Chem. A, 119 (9), pp 1628-1635, (2015)

  2014  

219. M. Oppel
50. Symposium für Theoretische Chemie
Nachrichten aus der Chemie 62, 1224-1225, (2014)

218. B. Helffer, T. Hoffmann-Ostenhof
Minimal partitions of anisotropic tori
J. Spectr. Theory 4, 221-233, (2014)

217. 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)

216. 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)

215. R. Obaid, D. Kinzel, M. Oppel, L. González
Discrimination of Nuclear Spin Isomers exploiting the Excited State Dynamics of a Quinodimethane Derivative
J. Chem. Phys. 141, 164323, (2014)

214. I. Borges Jr., A. J. A. Aquino, and H. Lischka
A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene
J. Phys. Chem. A 118, 12011 – 12020, (2014)

213. 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)

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).

212. 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)

211. 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)

210. 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)

209. 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)

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

207. 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)

206. A. J. A. Aquino, D. Tunega, G. E. Schaumann, G. Haberhauer, M. H. Gerzabek, H. Lischka
Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study
Geoderma 213, 115-123, (2014)

205. Z. Cui, H. Lischka, H. Z. Beneberua, and M. Kertesz
Double pancake bonds: pushing the limits of strong ?-? stacking interactions
J. Am. Chem. Soc. 136, 12958?12965, (2014)

204. A. A. J. Aquino, I. Borges Jr., R. Nieman, A. Köhn, and H. Lischka
Intermolecular Interactions and Charge Transfer Transitions in Aromatic Hydrocarbon – Tetracyanoethylene Complexes
PhysChemChemPhys 16, 20586 – 20597, (2014)

203. F. B. C. Machado, A. J. A. Aquino, and H. Lischka
The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations using a Pyrene Defect Model
ChemPhysChem 15, 3334-3341, (2014)

202. H. Li, R. Nieman, A. J. A. Aquino, H. Lischka, and S. Tretiak
Comparison of LC-TDDFT and ADC(2) methods in computations of bright and charge transfer states in stacked oligothiophenes
J. Chem. Theory and Computation 10, 3280-3289, (2014)

201. S. Horn, F. Plasser, T. Müller, F. Libisch, J. Burgdörfer, and H. Lischka
A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory
Theor. Chem. Acc. 133, 1511, (2014)

200. F. Plasser, R. Crespo-Otero, M. Pederzolli, J. Pittner, H. Lischka, and M. Barbatti
Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study
J. Chem. Theory and Computation 10, 1395-1405, (2014)

199. R. Šolc, M. H. Gerzabek, H. Lischka, and D. Tunega
Radical sites in humic acids: a theoretical study on protocatechuic and gallic acids
Comput. and Theoret. Chemistry 1032, 42-49, (2014)

198. M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, and H. Lischka
NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics
WIREs:CMS 4 (1), 26-33, (2014)

197. 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)

196. I. Corral, L. González and B. Mennucci
Quantum chemistry for excited states: from gas phase to complex environments. Special issue
Compt. Theor. Chem 1040 -1041, v, (2014)

195. L. Freitag, L. González
Theoretical spectroscopy and photodynamics of a ruthenium nitrosyl complex
Inorg. Chem. 53, 6415 – 6426, (2014)

194. 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)

193. 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, and Y. Fujimura (Eds): Advances in Multiphoton Processes and Spectroscopy (AMPS), Vol. 21
World Scientific, 21, 1-54, (2014)

  2013  

192. M. Thomas, S. Mühlig, T. Deckert-Gaudig, C. Rockstuhl, Volker Deckert, P. Marquetand
Distinguishing Chemical and Electromagnetic Enhancement in Surface-Enhanced Raman Spectra: The Case of para-Nitrothiophenol
J. Raman Spectrosc. 44, 1497 – 1505, (2013)

191. S. Mai, P. Marquetand, M. Richter, J. González-Vázquez, and L. González
Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
Chem. Phys. Chem. 14, 2920 – 2931, (2013)

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

189. M. Atsumi, R. Lindh, L. González, C. Gourlaouen, and 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)

188. A. Gavriluta, G. Büchel, L. Freitag, G. Novitchi, J.-B. Tommasino, E. Jeanneau, P.-S. Kuhn, L. González, V. Arion, and 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)

187. R. Goy, U.-P. Apfel, C. Elleouet, D. Escudero, M. Elstner, H. Görls, B. Dietzek, J. Talarmin, P. Schollhammer, L. González, and W. Weigand
A silicon-heteroaromatic system as photosensitizer for light-driven hydrogen production by hydrogenase mimics
Eur. J. Inorg. Chem. 25, 4466 – 4472, (2013)

186. L. González, A. Stolow, and M. Vrakking
Special issue on ultrafast and theoretical spectroscopy
Chem. Phys. Chem.13, 1299-1305, (2013)

185. M. Thomas, F. Latorre, and P. Marquetand
Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory
J. Chem. Phys. 138, 044101, (2013)

184. 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)

183. D. Almeida, D. Kinzel, F. Ferreira da Silva, B. Puschnigg, D. Gschliesser, P. Scheier, S. Denifl, G. García, L. González, and 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)

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

181. S. Kupfer, J. Guthmuller, and 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)

180. B. Helffer, T. Hoffmann-Ostenhof
Spectral Minimal Partitions for a Thin Strip on a Cylinder or a Thin Annulus like Domain with Neumann Condition
Operator Methods in Mathematical Physics; Operator Theory: Advances and Applications 227, 107-115, , (2013)

179. B. Helffer, T. Hoffmann-Ostenhof
On a magnetic characterization of spectral minimal partitions
Journal of the European Mathematical Society 15, 2081-2092 , (2013)

178. M. Ruckenbauer, M. Barbatti, T. Mueller, H. Lischka
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 117, 2790-2799, (2013)

177. K. Renziehausen, K. Hader, W. Jakubetz, V. Engel
Weak-Field, Multiple-Cycle Carrier Envelope Phase Effects in Laser Excitation
ChemPhysChem 14, 1464-1470, (2013)

176. D. Nachtigallova, A. J. A. Aquino, S. Horn, H. Lischka
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
Photochemical & Photobiological Sciences 12, 1496 – 1508, (2013)

175. F. Plasser, H. Pasalic, M. H. Gerzabek, F. Libisch, R. Reiter, J. Burgdoerfer, T. Mueller, R. L. Shepard, H. Lischka
The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons
Angewandte Chemie (International Edition) 52, 2581-2584, (2013)

174. D. Lumpi, E. Horkel, F. Plasser, H. Lischka, J. Froehlich
Synthesis, Spectroscopy, and Computational Analysis of Photoluminescent Bis(aminophenyl)-Substituted Thiophene Derivatives
ChemPhysChem 14, 1016-1024, (2013)

173. I. Borges, A. J. A. Aquino, A. Koehn, R. Nieman, W.L. Hase, L.X. Chen, H. Lischka
Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System
Journal of the American Chemical Society 135, 18252-18255, (2013)

172. B. Sellner, M. Barbatti, T. Mueller, W. Domcke, H. Lischka
Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
Molecular Physics: an international journal in the field of chemical physics 111, 2439-2450, (2013)

171. A. N. Panda, F. Plasser, A. J. A. Aquino, I. Burghardt, H. Lischka
Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations
Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 117, 2181-2189, (2013)

170. F. Plasser, H. Lischka
Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution
Photochemical & Photobiological Sciences 12, 1440-1452, (2013)

  2012  

169. L. González, O. K&uumlhn, and P. Saalfrank
Tribute to Jörn Manz
J. Phys. Chem. A 116, 11041-11042, (2012)

168. M. Richter, P. Marquetand, J. González-Vázquez, I. Solá, and L. González
Femtosecond intersystem crossing in the DNA nucleobase cytosine
J. Phys. Chem. Lett. 3, 3090-3095, (2012)

167. S. Kupfer, M. Wächtler, J. Guthmuller, J. Popp, B. Dietzek, and 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)

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

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

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

163. R. Menzel, S. Kupfer, R. Mede, D. Weiß, R. Beckert, L. González, and 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)

162. M. Assmann, G. Worth, and 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)

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

160. L. Martínez-Fernández, L. González, and 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)

159. C. Shu, T. Rozgonyi, L. González, and 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)

158. L. González
Modeling ultrafast photoinduced reactions in the presence of arbitrary couplings with ab initio molecular dynamics
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244, (2012)

157. B. Schulze, D. Escudero, C. Friebe, R. Siebert, H. Görls, S. Sinn, M. Thomas, S. Mai, J. Popp, B. Dietzek, L. González, and 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)

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

155. M. Wächtler, J. Guthmuller, L. González, and B. Dietzek
Analysis and characterization of coordination compounds by Resonance Raman spectroscopy
Coord. Chem. Rev. 256, 1479-1508, (2012)

154. D. Kinzel, P. Marquetand, and L. González
Stark control of a chiral fluoroethylene derivative
J. Phys. Chem. A 116, 2743-2749, (2012)

153. J. J. Bajo, J. González-Vázquez, I. Sola, J. Santamaria, M. Richter, P. Marquetand, and 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)

152. L. González, D. Escudero, and L. Serrano-Andres
Progress and challenges in the calculation of electronic excited states
Chem. Phys. Chem. 13, 28-51, (2012)

151. S. Kupfer, G. Pérez-Hernández, and 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)

150. D. Escudero, B. Happ, A. Winter, M. Hager, U. Schubert, and 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)

149. D. Kinzel, J. González-Váquez, and 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)

148. D. Escudero and 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)

147. R. Kretschmer, D. Kinzel, and 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)

146. M. Łabuda, J. González-Vázquez, F. Martin, and 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)

145. 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)

144. M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
Conical intersections and non-adiabatic dynamics in push-pull quinodimethanes
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244, (2012)

143. W. Jakubetz
Limitations of STIRAP-like population transfer in extended systems: The three-level system embedded in a web of background states
The Journal of Chemical Physics 137, 224312, (2012)

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

  2011  

141. D. Kinzel, J. González-Vázquez, and 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)

140. L. Martínez-Fernández, L. González, and I. Corral
Can TD-DFT predict excited states in endoperoxides?
Comp. Theo. Chem. 975, 13-19, (2011)

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

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

137. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, P. Marquetand, and T. Weinacht
Pulse shape dependent strong field ionization viewed with velocity map imaging
Phys. Rev. A 84, 053422, (2011)

136. S. Kupfer, J. Guthmuller, M. Wächtler, S. Losse, S. Rau, B. Dietzek, J. Popp, and 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)

135. V. Leyva, I. Corral, F. Feixas, A. Migani, L. Blancafort, J. González-Vázquez, and 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)

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

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

132. 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, and 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)

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

130. J. Guthmuller
Assessment of TD-DFT and CC2 methods for the calculation of resonance Raman intensities: Application to o-nitrophenol
J. Chem. Theory Comput. 7, 1082-1089, (2011)

129. D. Bender, L. González, and 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)

128. M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, and 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)

M. Richter, P. Marquetand, J. González-Vázquez, I. Sola, and 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, (2012).

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

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

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

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

124. B. Schulze, C. Friebe, D. Escudero, M.D. Hager, H. Goerls, U. Koehn, W. Guenther, L. González, U.S. Schubert
Pincer-type triazolium and triazolylidene ligands: Complexes of sulfate and ruthenium(II) ions
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242, (2011)

123. B. Dietzek, R. Siebert, M. Waechtler, M. Schmitt, S. Rau, L. González, U.S. Schubert, J. Popp
Excited-state dynamics in Ruthenium(II)-terpyridine based black absorbers and white emitters
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 242, (2011)

122. B. Schulze, D. Escudero, C. Friebe, R. Siebert, H. Goerls, U. Koehn, E. Altuntas, A. Baumgaertel, MD Hager, A. Winter, B. Dietzek, J. Popp, L. González, U.S. Schubert
Click-derived abnormal carbene and cyclometallated pincer ligands: New heteroleptic bistridentate ruthenium(II) complexes for potential applications in artificial photosynthesis and dye sensitized solar cells
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 242, (2011)

121. P.G. Szalay, A.J.A. Aquino, M. Barbatti, H. Lischka
Theoretical study of the excitation spectrum of azomethane
Chemical Physics 380, 9-16, (2011)

120. S. Klepsch, A.J.A. Aquino, U. Haas, D. Tunega, G. Haberhauer, M.H. Gerzabek, H. Lischka
Sorption of selected aromatic substances – application of kinetic concepts and quantum mechanical modeling
Water, Air & Soil Pollution 215, 449-464, (2011)

119. A.J.A. Aquino, D. Tunega, G.E. Schaumann, G. Haberhauer, M.H. Gerzabek, H. Lischka
The Functionality of Cation Bridges for Binding Polar Groups in Soil Aggregates
Int. Jouranl of Quantum Chemistry 111, 1531-1542, (2011)

118. E. Persson, M. Pichler, G. Wachter, T. Hisch, W. Jakubetz, J. Burgdoerfer, S. Graefe
Quantum control of electron wave packets in bound molecules by trains of half-cycle pulses
Physical Review A (Atomic, Molecular and Optical Physics) 84, 043421, (2011)

117. O. Skocek, C. Uiberacker, W. Jakubetz
Dipole-Resonance Assisted Isomerization in the Electronic Ground State Using Few-Cycle Infrared Pulses
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 115, 7127-7133, (2011)

  2010  

116. J. González-Vázquez and L. González
A time-dependent picture of the ultrafast deactivation of keto-Cytosine including three-state conical intersections
Chem. Phys. Chem. 11, 3617-3624, (2010)

115. M. Assmann, C. Sanz, G. Pérez-Hernández, G. A. Worth, and 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)

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

113. N. Tian, D. Lenkeit, S. Pelz, L. H. Fischer, D. Escudero, R. Schiewek, D. Klink, O. J. Schmitz, L. González, M. Schäferling, and 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)

112. I. Corral and 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)

111. J. Guthmuller and 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)

110. M. Assmann, G. Pérez-Hernández, and 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)

109. C. Buendia, V. Leyva, and L. González
Thermochemistry and UV-spectroscopy of alkyl peroxynitrates
J. Phys. Chem. A 114, 9537-9544, (2010)

108. G. Pérez-Hernández and 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)

107. L. González und 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)

106. M. Kahnes, H. Görls, L. González, and M. Westerhausen
Synthesis and Catalytic Application of Bis(alkylzinc)-hydride di(2-pyridylmethyl)amides – An Encapsulated Alkylzinc Hydride?
Organometallics 29, 3098-3108, (2010)

105. D. Geissler, T. Rozgonyi, J. González-Vázquez, L. González, S. Nichols, and T. Weinacht
Creation of multi-hole molecular wave packets via strong field ionization
Phys. Rev. A 82, 011402, (2010)

104. G. Pérez-Hernández, A. Pelzer, L. González, and T. Seideman
Biologically-inspired molecular machines driven by light. Optimal control of a unidirectional rotor
New J. Phys. 12, 075007, (2010)

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

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

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

101. B. Happ, D. Escudero, M. D. Hager, C. Friebe, A. Winter, H. Görls, E. Altuntas, L. González, and 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)

100. S. Alfalah, D. Kinzel, J. González-Vázquez, and L. González
Non-adiabatic photoisomerization versus photodissociation dynamics of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane
Chem. Phys. 369, 138-144, (2010)

99. M. Łabuda, J. González-Vázquez, and 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)

98. D. Mollenhauer, I. Corral, and L. González
Four plus four state degeneracies in the O-O photolysis of aromatic endoperoxides
J. Phys. Chem. Lett. 1, 1036-1040, (2010)

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

96. M. Kahnes, J. Richthof, H. Görls, D. Escudero, L. González, and 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)

95. D. Escudero, T. Weisheit, W. Weigand, and 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)

94. T. Weisheit, D. Escudero, H. Petzold, H. Görls, L. González, and 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)

  2009  

93. J. González-Vázquez, L. González, I. Sola, and 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)

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

91. D. Escudero, M. Assmann, A. Pospiech, W. Weigand, and 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)

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

89. T. Rozgonyi and 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)

88. N. Elghobashi-Meinhard, L. González, I. Barth, and 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)

87. J. A. Fallas, L. González, and I. Corral
Density functional theory rationalization of the substituent effects in trifluoromethyl-pyridinol derivatives
Tetrahedron 65, 232-239, (2009)

  2008  

86. L. González, J. González-Vázquez, E. Samoylova, and T. Schultz
On the puzzling deactivation mechanism of thymine after light irradiation
AIP Conf. Proc. 180, 169-175, (2008)

85. R. Matute, R. Contreras, G. Pérez-Hérnandez, and 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)

84. G. Pérez-Hernández, L. González, and L. Serrano-Andrés
Rydberg or Valence? The long-standing question in the UV-absorption
spectrum of 1,1′-bicyclohexylidene

Chem. Phys. Chem. 9, 2544-2549, (2008)

83. 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)

82. T. Rozgonyi and 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)

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

80. J. González-Vázquez and 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)

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

78. T. Rozgonyi and L. González
A two-dimensional wave packet study of the non-adiabatic dynamics of CH2BrCl
J. Phys. Chem. A, 112, 5573-5581, (2008)

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

76. I. Corral and L. González
Theoretical investigation of anthracene-9,10-endoperoxide vertical singlet and triplet excitation spectra
J. Comput. Chem. 29, 1982-1991, (2008)

75. H. Petzold, T. Weisheit, H. Görls, H. Breitze, G. Buntkowsky, D. Escudero, L. González, and W. Weigand
Selective carbon-carbon bond cleavage of 2,2-dibromotolane via photolysis of its appropriate (diphosphine)Pt0 complex in solid state
Dalton Transactions, Issue 15, 1979-1981, (2008)

74. I. Corral, L. González, A. Lauer, W. Freyer, H. Fidder, and K. Heyne
Identifying the low-lying electronic states of anthracene-9,10-endoperoxide
Chem. Phys. Lett. 452, 67-71, (2008)

73. G. J. Mohr, H. Müller, B. Bussemer, A. Stark, T. Carofiglio, S. Trupp, R. Heuermann, T. Henkel, D. Escudero, and L. González
Design of acidochromic dyes for facile preparation of pH sensor layers
Anal. Bioanal. Chem. 392, 1411-1418, (2008)

72. V. Leyva, I. Corral, and 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)

  2007  

71. L. González, T. Rozgonyi, D. Ambrosek, and 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)

70. M. Schreiber and L. González
Structure and bonding of Ag(I)-DNA base complexes and Ag(I)-Adenine-Cytosine mispairs
J. Comp. Chem. 28, 2299-2308, (2007)

69. V. May, D. Ambrosek, M. Oppel, and 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)

68. D. Ambrosek and 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)

67. I. Corral and 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)

66. R. B. Gerber, L. González, and O. Kühn
Molecular wave packet dynamics (in honour of Jörn Manz)
Chem. Phys. 338, 79-80, (2007)

65. M. Atsumi, L. González, and C. Daniel
Spectroscopy of Ru(II) polypyridil complexes used as intercalators for DNA: A DFT investigation of the light switch effect
J. Photochem. Photobiol. A: Chem. 190, 310-320, (2007)

64. M. Schreiber and 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)

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

62. S. Sharif, I. G. Shenderovich, L. González, G. S. Denisov, D. N. Silverman, and 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)

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

60. M. Schreiber and L. González
A CASPT2 study of the excited states of adenine tautomers with silver ions
Chem. Phys. Lett. 435, 136-141, (2007)

59. L. González
Trendbericht Theoretische Chemie: Laserkontrolle
Nachrichten aus der Chemie 55, 315-317, (2007)

58. 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)

57. I. Corral, L. González, A. Lauer, and 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)

56. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka, and 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)

  2006  

55. L. González and C. Daniel
Photochemistry of CH3Mn(CO)5: a multiconfigurational ab initio study
J. Comput. Chem. 27, 1781-1786, (2006)

54. J. Full, L. González, and J. Manz
Quantum chemistry based inversion of experimental pump-probe spectra: Model simulations for CpMn(CO)3
Chem. Phys. 329, 126-138, (2006)

53. T. Rozgonyi and L. González
On the location of conical intersections in CH2BrCl using MS-CASPT2
J. Phys. Chem. A 110, 10251-10259, (2006)

52. L. González and 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)

51. D. Ambrosek, M. Oppel, L. González, and V. May
Application of the optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules
Optics Comm. 264, 502-510, (2006)

50. N. Elghobashi and 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)

49. D. Ambrosek, S. Villaume, L. González, and 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)

48. I. Barth, L. González, C. Lasser, J. Manz, and 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)

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

  2005  

46. J. Full, L. González, and J. Manz
Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans’ picture. Application to femtosecond pump-probe spectroscopy
Chem. Phys. 314, 143-158, (2005)

45. L. González
Auf dem Weg zur Professorin
Nachrichten aus der Chemie 53, 713, (2005)

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

  2004  

43. L. González
Quantum control of reactions with few-cycle infrared and ultraviolet laser pulses
J. Mol. Struct. (Theochem) 709, 207-213, (2004)

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

41. N. Elghobashi, L. González, and J. Manz
Quantum model simulations of symmetry breaking and control of bond selective dissociation of FHF using IR + UV laser pulses.
(Selected for the Virtual Journal of Ultrafast Science, 3)

J. Chem. Phys. 120, 8002-8014, (2004)

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

39. Y. Fujimura, L. González, D. Kröner, J. Manz, I. Mehdaoui, and B. Schmidt
Quantum ignition of intramolecular rotation by means of IR + UV laser pulses
Chem. Phys. Lett. 386, 248-253, (2004)

38. D. Kröner and L. González
Optical enantioselection in a random ensemble of unidirectionally oriented chiral olefins
Chem. Phys. 298, 55-63, (2004)

37. L. González and 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)

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

35. N. Elghobashi and L. González
Breaking the strong and weak bonds of OHF- using few-cycle IR+UV laser pulses
Phys. Chem. Chem. Phys. (Communication) 6, 4071-4073, (2004)

  2003  

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

33. D. Kröner, M. F. Shibl, and L. González
Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment
Chem. Phys. Lett. 372, 242-248, (2003)

32. C. Daniel, J. Full, L. González, C. Lupulescu, J. Manz, A. Merli, S. Vajda, and L. Wöste
Deciphering the reaction dynamics underlying optimal control laser fields
Science 299, 536-539, (2003)

31. L. González
El control cuántico revoluciona la química de diseño y la manipulación molecular
Tendencias Tecnologicas, (2003)

30. N. Elghobashi, L. González, and 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)

29. D. Kröner and 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)

28. J. Full, C. Daniel, and L. González
Ultrafast nonadiabatic Llser Ddiven photodissociation dynamics of CpMn(CO)3: An ab initio quantum chemical and dynamical study
Phys. Chem. Chem. Phys. 5, 87-96, (2003)

  2002  

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

26. K. Hoki, L. González, and 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)

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

  2001  

24. T. Rozgonyi, T. Feurer, and L. González
A MS-CASPT2 study of the low-lying electronic excited states of CH2BrCl
Chem. Phys. Lett. 350, 155-164, (2001)

23. N. Doslic, Y. Fujimura, L. González, K. Hoki, O. Kühn, J. Manz, and 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)

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

21. O. Mó, M. Yáñez, L. González, and J. Elguero
Spontaneous self-ionization in the gas-phase. A theoretical prediction
Chem. Phys. Chem. 2, 465-467, (2001)

20. C. Daniel, J. Full, L. González, C. Kaposta, M. Krenz, C. Lupulescu, J. Manz, S. Minemoto, M. Oppel, P. Rosendo-Francisco, St. Vajda, and L. Wöste
Analysis and control on η5-CpMn(CO)3 fragmentation processes
Chem. Phys. 267, 247-260, (2001)

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

18. J. Full, L. González, and 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)

17. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki, and 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)

  2000  

16. L. González, K. Hoki, D. Kröner, A. S. Léal, J. Manz, and 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)

15. Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, and 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)

Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz, and Y. Ohtsuki
Zur Laserpuls-Präparation reiner Enantiomere aus einem Racemat: Quantenmechanische Modellsimulation für H2POSH
Angew. Chem. 112, 4785-4788, (2000).

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

13. S. Wilsey, L. González, M. A. Robb, and 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)

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

10. Y. Fujimura, L. González, K. Hoki, J. Manz, and Y. Ohtsuki
Selective preparation of enantiomers by laser pulses: Quantum model simulations for H2POSH
Chem. Phys. Lett. 306, 1-8, (1999)

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

9. L. González, O. Mó, and M. Yáñez
Substituent effects on the strenght of the intramolecular hydrogen bond of thiomalonaldehyde
J. Org. Chem. 64, 2314-2321, (1999)

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

  1998  

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

6. L. González, O. Mó, and 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)

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

  1997  

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

3. L. González, O. Mó, and 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)

  1996  

2. L. González, O. Mó, and M. Yáñez
High level ab initio calculations on the 1,2-dithioglioxal/1,2-dithiete isomerism
Chem. Phys. Lett. 263, 407-413, (1996)

1. L. González, O. Mó, M. Yáñez, and J. Elguero
Cooperative effects in water trimers. The performance of density functional approaches
J. Mol. Struct. (Theochem) 371, 1-10, (1996)