Publications

196. Isomerization dynamics of a novel cis/trans-only merocyanine
N. Blaise, J. A. Green, C. Benitez-Martin, Ch. Kaiser, M. Braun, J. M. Schaible, J. Andreasson, I. Burghardt, J. Wachtveitl
ChemPhotoChem, e202300327 (2024).
doi: 10.1002/cptc.202300327

195. Switch the Click: Ultrafast photochemistry of PhotoDIBO-OH tracked by time-resolved IR spectroscopy
Lara Denninger, Hendrik Brunst, Luuk van Wilderen, Maximiliane Horz, Hafiz Masood, Christopher McNitt, Irene Burghardt, Vladimir Popik, Jens Bredenbeck
J. Chem. Phys., in press (2024).

194. Coherent Transient Localization Mechanism of Inter-Chain Exciton Transport in Regioregular P3HT: A Quantum-Dynamical Study
D. Brey, I. Burghardt
J. Phys. Chem. Lett., 15, 1836 (2024).
doi: 10.1021/acs.jpclett.3c03290

193. Dynamics of the molecular geometric phase
R. Martinazzo and I. Burghardt
arXiv:2312.02823 [quant-ph] (2023)
doi: arxiv:2312.02823

192. Quantum algorithms for grid-based variational time evolution
P. J. Ollitrault, S. Jandura, A. Miessen, I. Burghardt, R. Martinazzo, F. Tacchino, I. Tavernelli
Quantum, 7, 1139 (2023).
doi: 10.22331/q-2023-10-12-1139

191. Quantum hydrodynamics of coupled electron-nuclear systems
R. Martinazzo and I. Burghardt
arXiv:2310.08766 [physics.chem-ph] (2023)
doi: arxiv:2310.08766

190. Controlled destabilization of caged circularized DNA oligonucleotides predicted by replica exchange molecular dynamics simulations
C. Hamerla, P. Mondal, R. Hegger, I. Burghardt
Phys. Chem. Chem. Phys., 25, 26132-26144 (2023).
doi: 10.1039/D3CP02961A

189. Choose your leaving group: selective photodeprotection in a mixture of pHP-caged compounds by VIPER excitation
L. J. G. W. van Wilderen, D. Kern-Michler, C. Neumann, M. Reinfelds, J. von Cosel, M. Horz, I. Burghardt, A. Heckel, J. Bredenbeck
Chem. Sci., 14, 2624-2630 (2023).
doi: 10.1039/D2SC06259C

188. Vibrationally resolved two-photon electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy with two-photon excitation
M. Horz, H. Masood, H. Brunst, J. Cerezo, D. Picconi, H. Vormann, M. S. Niraghatam, L. van Wilderen, J. Bredenbeck, F. Santoro, I. Burghardt
J. Chem. Phys., 158, 064201 (2023) (JCP Special Topic on Celebrating 25 Years of 2D-IR Spectroscopy).
doi: 10.1063/5.0132608

187. On the cooperative origin of solvent-enhanced symmetry-breaking charge transfer in a covalently bound tetracene dimer leading to singlet fission
R. S. Mattos, I. Burghardt, A. J. A. Aquino, T. M. Cardozo, H. Lischka
J. Am. Chem. Soc., 144, 51, 23492-23504 (2022).
doi: 10.1021.jacs.2c10129

186. Quantum dynamical study of inter-chain exciton transport in a regioregular P3HT model system at finite temperature: HJ vs. H-aggregate models
M. Mondelo-Martell, D. Brey, and I. Burghardt,
J. Chem. Phys., 157, 094108 (2022) (Editor's Pick / JCP Special Topic on Photophysics in Emerging Photovoltaics).
doi: 10.1063/5.0104729

185. Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree
W.-T. Peng, D. Brey, S. Giannini, D. Dell'Angelo, I. Burghardt, J. Blumberger,
J. Phys. Chem. Lett., 13, 7105 (2022).
doi: 10.1021.acs.jpclett.2c01928

184. Electron-hole separation in perylene diimide-based self-assembled nanostructures: Microelectrostatics analysis and Kinetic Monte Carlo Simulations
G. D'Avino, R. Hegger, D. Brey, P. Budakoti, S Mery, and I. Burghardt,
J. Phys. Chem. C, 126, 2962 (2022).
doi: 10.1021.acs.jpcc.2c00527

183. Modelling Ultrafast Dynamics at a Conical Intersection with Regularized Diabatic States: An Approach Based on Multiplicative Neural Networks
B. Blasiak, D. Brey, R. Martinazzo, and I. Burghardt,
Chem. Phys. 560, 111542 (2022) (Peter Saalfrank Festschrift).
doi: 10.1016/j.chemphys.2022.111542

182. Quantum Dynamics with Electronic Friction
R. Martinazzo and I. Burghardt,
Phys. Rev. Lett., 128, 206002 (2022).
arXiv:2108.02622 [quant-ph] (2021)
doi: arxiv.org/abs/2108.02622

181. Quantum Theory of Electronic Friction
R. Martinazzo and I. Burghardt,
Phys. Rev. A, 105, 052215 (2022).
arXiv:2108.02622 [quant-ph] (2021)
doi: arxiv.org/abs/2108.02622

180. Dynamical approximations for composite quantum systems: Assessment of error estimates for a separable ansatz
I. Burghardt, R. Carles, C. Fermanian-Kammerer, B. Lasorne, C. Lasser,
J. Phys. A: Math. Theor., 55, 224010 (2022).
doi: 10.1088/1751-8121/ac6841

179. Signatures of coherent vibronic exciton dynamics and conformational control in two-dimensional electronic spectroscopy of conjugated polymers
D. Brey, R. Binder, R. Martinazzo, and I. Burghardt,
Faraday Discussions, 237, 148 (2022).
doi: 10.1039/D2FD00014H

178. Ultrafast and efficient energy transfer in a one- and two- photon sensitized rhodamine-BODIPY dyad: A perspective for broadly absorbing photocages
M. Asido, C. Hamerla, R. Weber, M. Horz, M. Niraghatam, A. Heckel, I. Burghardt, and J. Wachtveitl,
Phys. Chem. Chem. Phys., 24, 1795 (2022).
doi: 10.1039/D1CP04528H

177. Excitons: Energetics and Spatio-temporal Dynamics (Editorial)
S. Jang, I. Burghardt, C.-P. Hsu, and C. Bardeen,
J. Chem. Phys., 155, 200401 (2021).
doi: 10.1063/5.0075292

176. Quantum dynamics of electron-hole separation in stacked perylene diimide-based self-assembled nanostructures
D. Brey, W. Popp, P. Budakoti, G. D'Avino, and I. Burghardt,
J. Phys. Chem. C, 125, 25030 (2021) (Special Issue "125 Years of JPC").
doi: 10.1021/acs.jpcc.1c06374

175. Separation of scales: Dynamical approximations for composite quantum systems
I. Burghardt, R. Carles, C. Fermanian-Kammerer, B. Lasorne, C. Lasser,
J. Phys. A: Math. Theor., 54, 414002 (2021)
doi: 10.1088/1751-8121/ac219d

174. Multi-layer Gaussian-based Multi-Configuration Time-Dependent Hartree (ML-GMCTDH) simulations of ultrafast charge separation in a donor-acceptor complex
F. Di Maiolo, G. A. Worth, and I. Burghardt,
J. Chem. Phys., 154, 144106 (2021) [Special issue on Quantum Dynamics with ab Initio Potentials]
doi: 10.1063/5.0046933

173. Comment on "Regularizing the MCTDH equations of motion through an optimal choice on-the-fly (i.e., spawning) of unoccupied single-particle functions" [D. Mendive-Tapia, H.-D. Meyer, J. Chem. Phys. 153, 234114 (2020)]
R. Martinazzo and I. Burghardt,
arXiv:2102.12117 [quant-ph] (2021)
doi: arxiv.org/abs/2102.12117

172. Quantum dynamics of exciton transport and dissociation in multi-chromophoric systems
W. Popp, D. Brey, R. Binder, and I Burghardt,
Annu. Rev. Phys. Chem., Vol. 72, 591 (2021).
doi: 10.1146/annurev-physchem-090419-040306

171. Quantum dynamical simulations of intra-chain exciton diffusion in an oligo(para-phenylene vinylene) chain at finite temperature
F. Di Maiolo, D. Brey, R. Binder, and I. Burghardt,
J. Chem. Phys., 153, 184107 (2020) [Special issue on Excitons: Energetics and Spatio-temporal Dynamics].
doi: 10.1063/5.0027588

170. First-principles quantum and quantum-classical simulations of exciton diffusion in semiconducting polymer chains at finite temperature
R. Hegger, R. Binder, and I. Burghardt,
J. Chem. Theor. Comput., 16, 9, 5441-5455 (2020).
doi: 10.1021/acs.jctc.0c00351

169. Coherent carrier and exciton transport in organic semiconductors
R. Binder, W. Popp, D. Brey, and I. Burghardt,
Proc. SPIE 11345, Nanophotonics VIII, 113451M (2020).
doi: 10.1117/12.2556073

168. First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. I. Generalized Frenkel-Holstein Hamiltonian
R. Binder, M. Bonfanti, D. Lauvergnat, I. Burghardt,
J. Chem. Phys., 152, 204119 (2020).
doi: 10.1063/5.0004510

167. First-principles description of intra-chain exciton migration in an oligo(para-phenylene vinylene) chain. II. ML-MCTDH simulations of exciton dynamics at a torsional defect
R. Binder, I. Burghardt,
J. Chem. Phys., 152, 204120 (2020).
doi: 10.1063/5.0004511

166. Photochemical mechanism of DEACM uncaging: A combined time-resolved spectroscopic and computational study
C. Hamerla, C. Neumann, K. Falahati, J. von Cosel, L. J. G. W. van Wilderen, M. S. Niraghatam, D. Kern-Michler, N. Mielke, M. Reinfelds, A. Rodrigues-Correia, A. Heckel, J. Bredenbeck, I. Burghardt,
Phys. Chem. Chem. Phys., 22, 13418 (2020) [PCCP 2020 HOT Article].
doi: 10.1039/C9CP07032J

165. Local-in-time error in variational quantum dynamics
R. Martinazzo and I. Burghardt,
Phys. Rev. Lett., 124, 150601 (2020)
doi: 10.1103/PhysRevLett.124.150601
arxiv.org/abs/1907.00841

164. Multiconfiguration time-dependent Hartree methods: From quantum to semiclassical and quantum-classical
M. Bonfanti, G. A. Worth, and I. Burghardt
Quantum Chemistry and Dynamics of Excited States - Methods and Applications, Eds. L. Gonzalez and R. Lindh, Wiley-Blackwell (2020).
doi: 10.1002/9781119417774.ch12

163. Time-resolved spectra of I2 in a krypton crystal by G-MCTDH simulations: Nonadiabatic dynamics, dissipation and environment driven decoherence
D. Picconi and I. Burghardt
Faraday Discuss., 221, 30 (2020).
doi: 10.1039/C9FD00065H

162. First-principles quantum simulations of exciton diffusion on a minimal oligothiophene chain at finite temperature
R. Binder and I. Burghardt
Faraday Discuss., 221, 406 (2020).
doi: 10.1039/C9FD00066F

161. Creation and detection of molecular Schrödinger cat states: iodine in cryogenic krypton observed via four-wave-mixing optics
D. Picconi and I. Burghardt
Advances in Open Systems and Fundamental Tests of Quantum Mechanics, Eds. B. Vacchini, H.-P. Breuer, A. Bassi, Springer Proceedings in Physics, SPPHY, vol. 237, p. 91 (2019).
doi: 10.1007/978-3-030-31146-9_7

160. Two-layer Gaussian-based MCTDH Study of the S1-S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials
W. Koch, M. Bonfanti, P. Eisenbrandt, A. Nandi, B. Fu, J. Bowman, D. Tannor, and I. Burghardt
J. Chem. Phys., 151, 064121 (2019).
doi: 10.1063/1.5113579

159. Open system dynamics using Gaussian-based multiconfigurational time-dependent Hartree wavefunctions: Application to environment-modulated tunneling
D. Picconi and I. Burghardt
J. Chem. Phys. 150, 224106 (2019).
doi: 10.1063/1.5099983

158. Vibronic coupling models for donor-acceptor aggregates using an effective-mode scheme: Application to mixed Frenkel and charge-transfer excitons in oligothiophene aggregates
W. Popp, M. Polkehn, K. H. Hughes, R. Martinazzo, and I. Burghardt
J. Chem. Phys. 150, 244114 (2019).
doi: 10.1063/1.5100529

157. Coherent Charge Transfer Exciton Formation in Regioregular P3HT: A Quantum Dynamical Study
W. Popp, M. Polkehn, R. Binder and I. Burghardt
J. Phys. Chem. Lett. 10, 3326 (2019).
doi: 10.1021/acs.jpclett.9b01105

156. Complex formation of the tetracycline-binding aptamer investigated by specific cross-relaxation under DNP
V. Aladin, M. Vogel, R. Binder, I. Burghardt, B. Suess, and B. Corzilius
Angew. Chem. Int. Ed. (Communication), 58, 4863 (2019).
doi: 10.1002/anie.201811941

155. Quantum dynamics and spectroscopy of dihalogens in solid matrices. II. Theoretical aspects and G-MCTDH simulations of time-resolved coherent Raman spectra of Schrödinger cat states of the embedded I2Kr18 cluster
D. Picconi, J. A. Cina, and I. Burghardt
J. Chem. Phys. 150, 064112 (2019).
doi: 10.1063/1.5082651

154. Quantum dynamics and spectroscopy of dihalogens in solid matrices. I. Efficient simulation of the photodynamics of the embedded I2Kr18 cluster using the G-MCTDH method
D. Picconi, J. A. Cina, and I. Burghardt
J. Chem. Phys. 150, 064111 (2019).
doi: 10.1063/1.5082650

153. Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex
T. Ma, M. Bonfanti, P. Eisenbrandt, R. Martinazzo, and I. Burghardt
J. Chem. Phys., 149, 244107 (2018).
doi: 10.1063/1.5062608

152. Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. III. Application to nonadiabatic dynamics in a charge transfer complex
P. Eisenbrandt, M. Ruckenbauer, and I. Burghardt
J. Chem. Phys., 149, 174102 (2018).
doi: 10.1063/1.5053417

151. Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. II. Application to vibrational energy transport in a molecular chain
P. Eisenbrandt, M. Ruckenbauer, S. Roemer, and I. Burghardt
J. Chem. Phys., 149, 174101 (2018).
doi: 10.1063/1.5053414

150. Discovery of polar spirocyclic orally bioavailable urea inhibitors of soluble epoxide hydrolase
A. Lukin, J. Kramer, M. Hartmann, L. Weizel, V. Hernandez-Olmos, K. Falahati, I. Burghardt, N. Kalinchenkova, D. Bagnyukova, N. Zhurilo, J. Rautio, M. Forsberg, J. Ihalainen, S. Auriola, J. Leppaenen, I. Konstantinov, D. Pogoryelov, E. Proschak, D. Darin, M. Krasavin
Bioorg. Chem., 80, 655 (2018).
doi: 10.1016/j.bioorg.2018.07.014

149. A new photocage derived from fluorene
M. Reinfelds, J. von Cosel, K. Falahati, C. Hamerla, T. Slanina, I. Burghardt, and A. Heckel
Chem. Eur. J., 24, 13026 (2018).
doi: 10.1002/chem.201802390

148. Ultrafast carbon monoxide photolysis and heme spin-crossover in myoglobin via nonadiabatic quantum dynamics
K. Falahati, H. Tamura, I. Burghardt, and M. Huix-Rotllant
Nat. Commun., 9, 4502 (2018).
doi: nature.com/articles/s41467-018-06615-1

147. The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers
R. Liang, S. J. Cotton, R. Binder, R. Hegger, I. Burghardt, and W. H. Miller
J. Chem. Phys., 149, 044101 (2018).
doi: 10.1063/1.5037815

146. Computation of the S1-S0 vibronic absorption spectrum of formaldehyde by variational Gaussian wavepacket and semiclassical IVR methods
M. Bonfanti, J. Petersen, P. Eisenbrandt, I. Burghardt, and E. Pollak
J. Chem. Theor. Comput., 14, 5310 (2018).
doi: 10.1021/acs.jctc.8b00355

145. Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector-splitting algorithm revisited
M. Bonfanti and I. Burghardt
Chem. Phys. (Special Issue W. Domcke), 515, 252 (2018).
doi: arXiv:1802.01058v1
doi: 10.1016/j.chemphys.2018.05.029

144. Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: A First-Principles Quantum Dynamical Study
R. Binder, D. Lauvergnat, and I. Burghardt
Phys. Rev. Lett., 120, 227401 (2018).
doi: 10.1103/PhysRevLett.120.227401

143. Azobenzene as a Photoregulator Covalently Attached to RNA: A Quantum Mechanics/Molecular Mechanics-Surface Hopping Dynamics Study
P. Mondal, G. Granucci, D. Rastaedter, M. Persico, and I. Burghardt
Chemical Science, 9, 4671 (2018).
doi: 10.1039/C8SC00072G
doi: chemrxiv.5758665.v1

142. Ultrafast photochemistry of free-base porphyrin: A theoretical investigation of B-Q internal conversion mediated by dark states
K. Falahati, C. Hamerla, M. Huix-Rotllant, and I. Burghardt
Phys. Chem. Chem. Phys. 20, 12483 - 12492 (2018).
doi: 10.1039/C8CP00657A

141. Sensitized Two-Photon Activation of Coumarin Photocages
C. A. Hammer, K. Falahati, A. Jacob, R. Klimek, I. Burghardt, A. Heckel, and J. Wachtveitl
J. Phys. Chem. Lett. 9, 1448 (2018).
doi: 10.1021/acs.jpclett.7b03364

140. Impact of Charge Transfer Excitons in Regioregular Polythiophene on the Charge Separation at Polythiophene-Fullerene Heterojunctions
M. Polkehn, H. Tamura, and I. Burghardt
J. Phys. B 51, 014003 (2018). (Special Issue Problems of Light Energy Conversion, Light Harvesting).
doi: 10.1088/1361-6455/aa93d0

139. Quantum Dynamical Studies of Ultrafast Charge Separation in Nanostructured Organic Polymer Materials: Effects of Vibronic Interactions and Molecular Packing
M. Polkehn, P. Eisenbrandt, H. Tamura, and I. Burghardt
Int. J. Quant. Chem. 118:e25502. (2018). (Special Issue ISTCP IX).
doi: 10.1002/qua.25502

138. Controlling photochemistry via isotopomers and vibrational pre-excitation
D. Kern-Michler, C. Neumann, N. Mielke, L. van Wilderen, M. Reinfelds, J. von Cosel, I. Burghardt, A. Heckel, and J. Bredenbeck
J. Am. Chem. Soc., 140, 926 (2018).
doi: 10.1021/jacs.7b08723

137. Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy
J. von Cosel, J. Cerezo, D. Kern-Michler, C. Neumann, L. van Wilderen, J. Bredenbeck, F. Santoro, and I. Burghardt
J. Chem. Phys. 147, 164116 (2017).
doi: 10.1063/1.4999455

136. Implementation of a novel projector-splitting integrator for the multiconfiguration time-dependent Hartree approach
B. Kloss, I. Burghardt, and Ch. Lubich
J. Chem. Phys. 146, 174107 (2017).
doi: 10.1063/1.4982065

135. Regular and red-shifted fluorescence of the donor-acceptor compound 5-(1H-pyrrole-1-yl)thiophenecarbonitrile (TCN) is efficiently quenched by internal modes of thiophene
M. V. Bohnwagner, I. Burghardt, and A. Dreuw
Phys. Chem. Chem. Phys. 19, 13951 (2017).
doi: 10.1039/C7CP01460K

134. Ultrafast energy and charge transfer in functional molecular nanoscale aggregates
H. Tamura, K. H. Hughes, R. Martinazzo, J. Wahl, R. Binder, and I. Burghardt,
in: Ultrafast Dynamics at the Nanoscale: Biomolecules and Supramolecular Assemblies,
Eds. I. Burghardt and S. Haacke, Pan Stanford Publishers, Chapter 11, p. 407 (2017).
panstanford.com/books/9789814745338

133. Ultrafast exciton migration in an HJ-aggregate: Potential surfaces and quantum dynamics
R. Binder, M. Polkehn, T. Ma, and I. Burghardt,
Chem. Phys. (Special Issue L. S. Cederbaum), 482, 16 (2017).
doi: 10.1016/j.chemphys.2016.09.037

132. Controlling charge separation and recombination by chemical design in donor-acceptor dyads
L. Liu, P. Eisenbrandt, Th. Roland, M. Polkehn, P.-O. Schwartz, K. Bruchlos, B. Omiecienski, S. Ludwigs, N. Leclerc, E. Zaborova, J. Leonard, S. Mery, I. Burghardt, and S. Haacke,
Phys. Chem. Chem. Phys., 18, 18536 (2016).
doi: 10.1039/C6CP00644B

131. Molecular packing determines charge separation in a liquid crystalline bisthiophene-perylene diimide donor-acceptor material
M. Polkehn, H. Tamura, P. Eisenbrandt, S. Haacke, S. Mery, and I. Burghardt,
J. Phys. Chem. Lett., 7, 1327 (2016).
doi: 10.1021/acs.jpclett.6b00277

130. Ultrafast excitonic and charge transfer dynamics in nanostructured organic polymer materials
M. Polkehn, P. Eisenbrandt, H. Tamura, S. Haacke, S. Mery, and I. Burghardt,
Proc. SPIE 9884, Nanophotonics VI, 98840O (2016).
doi: 10.1117/12.2230314

129. High energy long-lived mixed Frenkel-charge transfer excitons in double stranded DNA: from model systems to natural DNA
I. Vaya, J. Brazard, M. Huix-Rotllant, A. K. Thazhathveetil, F. Lewis, T. Gustavsson, I. Burghardt, R. Improta, and D. Markovitsi,
Chem. Eur. J., 22, 4904 (2016)
doi: 10.1002/chem.201504007

128. Solvent polarity tunes the barrier height for twisted intramolecular charge transfer in N-pyrrolobenzonitrile (PBN)
M. Bohnwagner, I. Burghardt, and A. Dreuw,
J. Phys. Chem. A, 120, 14 (2016)
doi: 10.1021/acs.jpca.5b09115

127. Population of triplet states in acetophenone: a quantum dynamics perspective
M. Huix-Rotllant, I. Burghardt, and N. Ferre
Comptes Rendus Chimie, 19, 50 (2016).
doi: 10.1016/j.crci.2015.10.002

126. Complex Quantum Systems - Editorial
I. Burghardt and A. Buchleitner,
Ann. Phys. 527, A93 (2015)
doi: 10.1002/andp.201570096

125. Quantum dynamics of hydrogen atoms on graphene: II. Sticking
M. Bonfanti, B. Jackson, K. H. Hughes, I. Burghardt, and R. Martinazzo,
J. Chem. Phys., 143, 124704 (2015)
doi: 10.1063/1.4931117

124. Quantum dynamics of hydrogen atoms on graphene: I. System-bath modeling
M. Bonfanti, B. Jackson, K. H. Hughes, I. Burghardt, and R. Martinazzo,
J. Chem. Phys., 143, 124703 (2015)
doi: 10.1063/1.4931116

123. Direct observation of ultrafast collective motions in CO myoglobin upon ligand dissociation
T. R. M. Barends, L. Foucar, A. Ardevol, K. Nass, A. Aquila, S. Botha, R. B. Doak, K. Falahati, E. Hartmann, M. Hilpert, M. Heinz, M. C. Hoffmann, J. Koefinger, J. E. Koglin, G. Kovacsova, M. Liang, D. Milathianaki, H. Lemke, J. Reinstein, C. M. Roome, R. L. Shoeman, G. J. Williams, I. Burghardt, G. Hummer, S. Boutet, and I. Schlichting,
Science, 350, 445 (2015)
doi: 10.1126/science.aac5492

122. Ultrafast spectroscopy of hydroxy-substituted azobenzenes in water
S. Steinwand, T. Halbritter, D. Rastaedter, J. M. Ortiz-Sanchez, I. Burghardt, A. Heckel, J. Wachtveitl
Chem. Eur. J., 21, 15720 (2015).
doi: 10.1002/chem.201501863

121. In search of an efficient photoswitch for functional RNA: Design principles from a microscopic analysis of azobenzene-linker-RNA dynamics with different linkers
P. Mondal, M. Biswas, T. Goldau, A. Heckel, I. Burghardt
J. Phys. Chem. B, 119, 11275 (2015)
doi: 10.1021/acs.jpcb.5b03118

120. First-principles quantum dynamics of singlet fission: Coherent vs. thermally activated mechanisms governed by molecular pi-stacking
H. Tamura, M. Huix-Rotllant, I. Burghardt, Y. Olivier, D. Beljonne
Phys. Rev. Lett., 115, 107401 (2015)
doi: 10.1103/PhysRevLett.115.107401

119. Ultrafast coherent oscillations reveal a reactive mode in the ring-opening reaction of fulgides
C. Slavov, N. Bellakbil, J. Wahl, K. Mayer, K. Rueck-Braun, I. Burghardt, J. Wachtveitl, and M. Braun
Phys. Chem. Chem. Phys., 17, 14045 (2015)
doi: 10.1039/c5cp01878a

118. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer and double excitations
M. Filatov, M. Huix-Rotllant, I. Burghardt
J. Chem. Phys., 142, 184104 (2015)
doi: 10.1063/1.4919773

117. Vibrational relaxation and decoherence in structured environments: a numerical investigation
M. Bonfanti, K. H. Hughes, I. Burghardt, R. Martinazzo
Ann. Phys., 527, 556 (2015)
doi: 10.1002/andp.201500144

116. Concurrent effects of delocalization and internal conversion tune charge separation at donor-acceptor polymer heterojunctions
M. Huix-Rotllant, H. Tamura, I. Burghardt
J. Phys. Chem. Lett., 6, 1702 (2015)
doi: 10.1021/acs.jpclett.5b00336

115. Stabilization of mixed Frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes
M. Huix-Rotllant, J. Brazard, R. Improta, I. Burghardt, D. Markovitsi
J. Phys. Chem. Lett. 6, 2247 (2015)
doi: 10.1021/acs.jpclett.5b00813

114. Quantum dynamics simulations using Gaussian wavepackets: The vMCG method
G. W. Richings, I. Polyak, K. E. Spinlove, G. A. Worth, I. Burghardt, B. L. Lasorne
Int. Rev. Phys. Chem., 34, 265 (2015)
doi: 10.1080/0144235X.2015.1051354

113. Vibrational coherence transfer in an electronically decoupled molecular dyad
F. Schweighoefer, L. Dworak, M. Braun, M. Zastrow, J. Wahl, I. Burghardt, K Rueck-Braun, J. Wachtveitl
Scientific Reports, 5, 9368 (2015)
doi: 10.1038/srep09368

112. Reversible photoswitching of RNA hybridization at room temperature with an azobenzene C-nucleoside
T. Goldau, K. Murayama, C. Brieke, S. Steinwand, P. Mondal, M. Biswas, I. Burghardt, J. Wachtveitl, H. Asanuma, A. Heckel
Chem. Eur. J. 21, 2845 (2015)
doi: 10.1002/chem.201405840

111. Azobenzene photoisomerization induced destabilization of B-DNA
M. Biswas, I. Burghardt
Biophys. J., 107, 932 (2014)
doi: 10.1016/j.bpj.2014.06.044

110. Molecular dynamics study of the controlled destabilization of an RNA hairpin structure by a covalently attached azobenzene switch
D. Rastaedter, M. Biswas, I. Burghardt
J. Phys. Chem. B, 118, 8478 (2014)
doi: 10.1021/jp501399k

109. An analytic mapping of oligomer potential energy surfaces to an effective Frenkel model
R. Binder, S. Roemer, J. Wahl, I. Burghardt
J. Chem. Phys., 141, 014101 (2014)
doi: 10.1063/1.4880415

108. Non-Markovian reduced dynamics of ultrafast charge transfer at an oligothiophene-fullerene heterojunction
K. H. Hughes, B. Cahier, R. Martinazzo, H. Tamura, I. Burghardt
Chem. Phys., 442C, 111 (2014)
(Femto XI Special Issue)
doi: 10.1016/j.chemphys.2014.06.015

107. Quantum dynamics of ultrafast exciton relaxation on a minimal lattice
J. Wahl, R. Binder, I. Burghardt
Comput. Theor. Chem., 1040-1041, 167 (2014)
(Special issue "Excited states: From isolated molecules to complex environments")
doi: 10.1016/j.comptc.2014.04.026

106. Exciton dissociation at donor-acceptor heterojunctions: dynamics using the collective effective mode representation of the spin-boson model
A. Chenel, E. Mangaud, I. Burghardt, C. Meier, M. Desouter-Lecomte
J. Chem. Phys., 140, 044104 (2014)
doi: 10.1063/1.4861853

105. Ultrafast C-spiro-O dissociation via a conical intersection drives spiropyran to merocyanine photoswitching
S. Prager, I. Burghardt, A. Dreuw
J. Phys. Chem. A, 118, 1339 (2014)
doi: 10.1021/jp4088942

104. Ultrafast charge separation in organic photovoltaics enhanced by charge delocalization and vibronically hot exciton dissociation
H. Tamura, I. Burghardt
J. Am. Chem. Soc. (Communication), 135, 16364 (2013)
doi: 10.1021/ja4093874

103. Towards a variational formulation of mixed quantum-classical molecular dynamics
S. Roemer, I. Burghardt
Mol. Phys. 111, 3618 (2013)
doi: 10.1080/00268976.2013.844371

102. Potential barrier and excess energy for electron-hole separation from the charge-transfer exciton at donor-acceptor heterojunctions of organic solar cells
H. Tamura, I. Burghardt
J. Phys. Chem. C, 117, 15020 (2013)
doi: 10.1021/jp406224a

101. Charge and energy transfer in a bithiophene perylenediimide based donor-acceptor-donor system for use in organic photovoltaics
J. Wenzel, A. Dreuw, I. Burghardt
Phys. Chem. Chem. Phys., 15, 11704 (2013)
doi: 10.1039/C3CP51402A

100. Coherent exciton transport driven by torsional dynamics: a quantum dynamical study of phenylene-vinylene type conjugated systems
R. Binder, J. Wahl, S. Roemer, I. Burghardt
Faraday Disc., 163, 205 (2013)
doi: 10.1039/c3fd20148a

99. Electronically excited states in poly(p-phenylenevinylene): Vertical excitations and torsional potentials from high-level ab initio calculations
A. N. Panda, F. Plasser, A. J. A. Aquino, I. Burghardt, H. Lischka
J. Phys. Chem. A, 117, 2181 (2013)
doi: 10.1021/jp400372t

98. Gaussian-based multiconfiguration time-dependent Hartree -- A two-layer approach. I. Theory
S. Roemer, M. Ruckenbauer, I. Burghardt
J. Chem. Phys., 138, 064106 (2013)
doi: 10.1063/1.4788830

97. Compact MCTDH wavefunctions for high-dimensional system-bath quantum dynamics
M. Bonfanti, G. F. Tantardini, K. H. Hughes, R. Martinazzo, I. Burghardt
J. Phys. Chem. A, 116, 11406 (2012)
doi: 10.1021/jp3064504

96. Quantum dynamics of ultrafast charge transfer at a polymer-fullerene interface
H. Tamura, R. Martinazzo, M. Ruckenbauer, and I. Burghardt
J. Chem. Phys., 137, 22A540 (2012)
doi: 10.1063/1.4751486

95. Non-Markovian reduced dynamics based upon a hierarchical effective-mode representation
I. Burghardt, R. Martinazzo, and K. H. Hughes
J. Chem. Phys., 137, 144107 (2012)
doi: 10.1063/1.4752078

94. Maximum-entropy closure of hydrodynamic moment hierarchies including correlations
K. H. Hughes and I. Burghardt,
J. Chem. Phys., 136, 214109 (2012)
doi: 10.1063/1.4720568

93. Extended hydrodynamic approach to quantum-classical nonequilibrium evolution II. Application to non-polar solvation
K. H. Hughes, S. N. Baxter, D. Bousquet, P. Ramanathan, and I. Burghardt,
J. Chem. Phys., 136, 014102 (2012)
doi: 10.1063/1.3671378

92. Native hydrogen bonding network of the photoactive yellow protein (PYP) chromophore: Impact on the electronic structure and photoinduced isomerization
E. V. Gromov, I. Burghardt, H. Koeppel, and L. S. Cederbaum,
J. Photochem. Photobiol. A: Chemistry, 234, 123 (2012)
doi: 10.1016/j.jphotochem.2012.01.007

91. Ab initio quantum dynamical study of photoinduced ring-opening in furan
E. Gromov, C. Leveque, F. Gatti, I. Burghardt, and H. Koeppel,
J. Chem. Phys., 135, 164305 (2011)
doi: 10.1063/1.3653792

90. Unraveling a Brownian particle's memory with effective mode chains
R. Martinazzo, K. H. Hughes, and I. Burghardt,
Phys. Rev. E (Rapid Communication), 84, 030102(R) (2011)
doi: 10.1103/PhysRevE.84.030102

89. Exciton Dissociation at Thiophene/Fullerene Interfaces: The Electronic Structures and Quantum Dynamics
H. Tamura, I. Burghardt, and M. Tsukada,
J. Phys. Chem. C, 115, 9237 (2011)
doi: 10.1021/jp203174e

88. Photoinduced Isomerization of the Photoactive Yellow Protein (PYP) Chromophore: Interplay of Two Torsions, a HOOP Mode and Hydrogen Bonding
E. V. Gromov, I. Burghardt, H. Koeppel, and L. S. Cederbaum,
J. Phys. Chem. A, 115, 9237 (2011)
doi: 10.1021/jp2011843

87. Hierarchical effective-mode approach for extended molecular systems
R. Martinazzo, K. H. Hughes, and I. Burghardt,
in: Advances in the Theory of Quantum Systems in Chemistry, Eds. P. Hoggan et al., Progress in Theoretical Chemistry and Physics, Vol. 22, Chapter 12 (2011),
doi: 10.1007/978-94-007-2076-3_15

86. Coherent excitation transfer driven by torsional dynamics: a model Hamiltonian for PPV type systems
F. Sterpone, R. Martinazzo, A. N. Panda, and I. Burghardt,
Z. Phys. Chem., 225, 541 (2011)
doi: 10.1524/zpch.2011.0117

85. Quantum, Classical, and Mixed Quantum-Classical Hydrodynamics
I. Burghardt and K. H. Hughes,
in: Quantum Trajectories, Eds. K. H. Hughes and G. Parlant (CCP6, Daresbury Laboratory, 2011), p. 116, ISBN 978-0-9545289-9-7.

84. Aktuelles aus der Quantendynamik
I. Burghardt,
Nachrichten aus der Chemie, 59, 288 (2011) (Trendbericht)

83. Extended hydrodynamic approach to quantum-classical nonequilibrium evolution I. Theory
D. Bousquet, K. H. Hughes, D. A. Micha, and I. Burghardt,
J. Chem. Phys., 134, 064116 (2011)
doi: 10.1063/1.3553174

82. Universal Markovian reduction of Brownian particle dynamics
R. Martinazzo, B. Vacchini, K. H. Hughes, and I. Burghardt,
J. Chem. Phys. (Comm.), 134, 011101 (2011)
doi: 10.1063/1.3532408

81. Conical intersections coupled to an environment
I. Burghardt, K. H. Hughes, R. Martinazzo, H. Tamura, E. Gindensperger, H. Koeppel, L. S. Cederbaum,
in: Conical Intersections: Theory, Computation, and Experiment, Advanced Series in Physical Chemistry, Vol. 17,
W. Domcke, D. R. Yarkony, H. Koeppel (Eds.), World Scientific, Singapore (2011), p. 301-346.

80. A hybrid hydrodynamic-Liouvillian approach to non-Markovian dynamics
K. H. Hughes and I. Burghardt,
in: Quantum Trajectories, Ed. P. Chattaraj (Taylor and Francis / CRC press) ISBN: 978-1-4398256-1-7, Chapter 11, p. 163 (2010).

79. Effective spectral densities for system-environment dynamics at conical intersections: S2-S1 conical intersection in pyrazine
R. Martinazzo, K. H. Hughes, F. Martelli, and I. Burghardt,
Chem. Phys. (in honor of H. Koeppel) 377, 21-29 (2010).
doi: 10.1016/j.chemphys.2010.08.010

78. Drift-diffusion of a localized quantum state along a thermal gradient in a model alpha-helix
E. R. Bittner, A. Goj, and I. Burghardt,
Chem. Phys., (E. Pollak Festschrift) 370, 137 (2010)
doi: 10.1016/j.chemphys.2009.12.005

77. Ab initio study of excitation energy transfer between quantum dots and dye molecules
H. Tamura, J.-M.Mallet, M. Oheim, and I. Burghardt
J. Phys. Chem. C, 113, 7548 (2009)
doi: 10.1021/jp811042t

76. Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. I. Application to single surface dynamics
K. H. Hughes, C. D. Christ, and I. Burghardt
J. Chem. Phys., 131, 024109 (2009)
doi: 10.1063/1.3159671

75. Effective-mode representation of non-Markovian dynamics: a hierarchical approximation of the spectral density. II. Application to environment-induced nonadiabatic dynamics
K. H. Hughes, C. D. Christ, and I. Burghardt
J. Chem. Phys., 131, 124108 (2009)
doi: 10.1063/1.3226343

74. Energy and charge transfer dynamics using projected modes
A. Pereverzev, E. R. Bittner, and I. Burghardt
J. Chem. Phys., 131, 034104 (2009)
doi: 10.1063/1.3174447

73. Ultrafast photophysics of organic semiconductor junctions
I. Burghardt, E. R. Bittner, H. Tamura, A. Pereverzev, and J. G. S. Ramon
in: Springer Series in Chemical Physics, Vol. 93, Energy transfer dynamics in biomaterial systems
Eds. I. Burghardt, V. May, D. A. Micha, E. R. Bittner (2009), p. 183-212.
doi: 10.1007/978-3-642-02306-4_8

72. Ultrafast electronic processes at semiconductor polymer heterojunctions: a molecular-level, quantum-dynamical analysis
I. Burghardt, E. R. Bittner, and H. Tamura
Proceedings of the International Conference on Theory and Application of Computational Chemistry (TACC 2008),
AIP Conf. Proc., Vol. 1102, p. 138 (2009)
doi: 10.1063/1.3108365

71. Closure of quantum hydrodynamic moment equations
K. H. Hughes, S. M. Parry, and I. Burghardt
J. Chem. Phys. , 130, 054115 (2009)
doi: 10.1063/1.3073759

70. Does interchain stacking morphology contribute to the singlet-triplet interconversion dynamics in polymer heterojunctions?
E. R. Bittner, I. Burghardt, and R. H. Friend
Chem. Phys., 357, 159 (2009)
doi: 10.1016/j.chemphys.2008.12.029

69. The G-MCTDH method: correlated system-bath dynamics using Gaussian wavepackets
I. Burghardt, R. Martinazzo, F. Martelli, and G. A.Worth,
in: Multidimensional Quantum Mechanics with Trajectories, Eds. D. V. Shalashilin and M. P. de Miranda (CCP6, Daresbury Laboratory, 2009), ISBN 978-0-9545289-8-0.

68. Local coherent-state approximation to system-bath quantum dynamics
R. Martinazzo, I. Burghardt, F. Martelli, and M. Nest,
in: Multidimensional Quantum Mechanics with Trajectories, Eds. D. V.Shalashilin and M. P. de Miranda (CCP6, Daresbury Laboratory, 2009), ISBN 978-0-9545289-8-0.

67. Multi-mode quantum dynamics using Gaussian wavepackets: The G-MCTDH method applied to the absorption spectrum of pyrazine.
I. Burghardt, K. Giri, and G. A. Worth
J. Chem. Phys., 129, 174104 (2008)
doi: 10.1063/1.2996349

66. Quantum dynamics of ultrafast photoinduced processes in organic semiconductors
I. Burghardt, E. R. Bittner, and H. Tamura
Proceedings in Applied Mathematics and Mechanics (PAMM), 7, Special Issue: Sixth International Congress on Industrial and Applied Mathematics
(ICIAM07), 7, 1130601 (2008)
doi: 10.1002/pamm.200700705

65. Gaussian-based techniques for quantum propagation from the time-dependent variational principle: Formulation in terms of trajectories of coupled classical and quantum variables.
D. V. Shalashilin and I. Burghardt
J. Chem. Phys., 129, 084104 (2008)
doi: 10.1063/1.2969101

64. Using the MCTDH wavepacket propagation method to describe multi-mode nonadiabatic dynamics
G. A. Worth, H.-D. Meyer, H. Koeppel, L. S. Cederbaum, and I. Burghardt
Int. Rev. Phys. Chem., 27, 569(2008)
doi: 10.1080/01442350802137656

63. Phonon-driven exciton dissociation at donor-acceptor polymer heterojunctions: direct vs. bridge-mediated vibronic-coupling pathways
H. Tamura, J. G. S. Ramon, E. R. Bittner, and I. Burghardt
J. Phys. Chem. B, 112, 495(2008)
doi: 10.1021/jp077270p

62. Phonon-driven exciton dissociation at donor-acceptor polymer heterojunctions
H. Tamura, J. G. S. Ramon, E. R. Bittner, and I.Burghardt
arXiv:0707.2163 [cond-mat.soft], Phys. Rev. Lett.,100,107402 (2008)
doi: 10.1103/PhysRevLett.100.107402

61. A hybrid hydrodynamic-Liouvillian approach to mixed quantum-classical dynamics: Application to tunneling in a double well
K. H. Hughes, S. M. Parry, G. Parlant, and I. Burghardt
J. Phys. Chem. A, 111, 10269 (2007)
doi: 10.1021/jp072642f

60. Nonadiabatic quantum dynamics based upon a hierarchical electron-phonon model: exciton dissociation in semiconducting polymers
H. Tamura, E. R. Bittner, and I. Burghardt
J. Chem. Phys., 127, 021103 (2007)
doi: 10.1063/1.2748050

59. Exciton dissociation at donor-acceptor polymer heterojunctions: quantum nonadiabatic dynamics and effective-mode analysis
H. Tamura, E. R.Bittner, and I. Burghardt
J. Chem. Phys. (Communication), 126, 021103 (2007)
doi: 10.1063/1.2431358

58. A generalized time-dependent perturbation theory for real time quantum dynamics
E. Pollak, I. Burghardt, and R. Martinazzo
J. Chem. Phys., submitted.

57. Electronic structure of the photoactive yellow protein chromophore: ab initio study of the low-lying excited singlet states
E. V. Gromov, I. Burghardt, J. T. Hynes, H. Koeppel, and L. S. Cederbaum
J. Photochem. Photobiol. A: Chemistry, 190, 241(2007)
doi: 10.1016/j.jphotochem.2007.04.033

56. Theoretical aspects of photoinduced processes in complex systems(Editorial),
I. Burghardt,
J. Photochem. Photobiol. A: Chemistry, 190, 143 (2007)
doi: 10.1016/j.jphotochem.2007.05.021

55. Electronic structure of the PYP chromophore in its native protein environment
E. V. Gromov, I. Burghardt, H. Koeppel, and L.S. Cederbaum
J. Am. Chem. Soc., 129, 6798 (2007)
doi: 10.1021/ja069185l

54. Nonequilibrium solvation and conical intersections
D. Laage, I. Burghardt, and J. T. Hynes
in: Continuum solvation models in chemical physics: theory and application, Eds. R. Cammi and B. Mennucci, Wiley VCH (2007)
doi: 10.1002/9780470515235

53. Combined experimental-theoretical study of the lower excited singlet states of the para-coumaric acid chromophore
M. de Groot, W. J. Buma, E. V. Gromov, I. Burghardt, H. Koeppel and L. S. Cederbaum
J. Chem. Phys.,125, 204303 (2006)
doi: 10.1063/1.2366702

52. Non-Markovian dynamics at a conical intersection: effective-mode models for the short-time dynamics and beyond
I. Burghardt and H. Tamura
in: Dynamics of Open Quantum Systems, Ed. K. H. Hughes (CCP6, Daresbury Laboratory, 2006), ISBN 978-0-9545289-6-6

51. Dissipative quantum dynamics with trajectories
K. B. Moller and I. Burghardt
in: Dynamics of Open Quantum Systems, Ed. K. H. Hughes (CCP6, Daresbury Laboratory, 2006), ISBN 978-0-9545289-6-6.

50. On the non-adiabatic dynamics ofsolvation: a molecular hydrodynamic formulation
I. Burghardt and B. Bagchi
Chem. Phys., 329, 343 (2006)
doi: 10.1016/j.chemphys.2006.07.014

49. Quantum hydrodynamics and a moment approach to quantum-classical theory
I. Burghardt, K. B. Moller, and K. H. Hughes
in: "Quantum Dynamics of Complex Molecular Systems", Eds. D. A. Micha and I. Burghardt, Springer, 2006.
doi: 10.1007/978-3-540-34460-5_17

48. Non-Markovian dynamics at a conical intersection: ultrafast excited-state processes in the presence of an environment
I. Burghardt
in: "Quantum Dynamics of Complex Molecular Systems", Eds. D. A. Micha and I. Burghardt, Springer, 2006.
doi: 10.1007/978-3-540-34460-5_6

47. Short-time dynamics through conical intersections in macrosystems: I. Theory: Effective mode formulation
E. Gindensperger, I. Burghardt and L. S. Cederbaum
J. Chem. Phys. 124,144103 (2006)
doi: 10.1063/1.2183304

46. Short-time dynamics through conical intersections in macrosystems: II. Applications
E. Gindensperger, I. Burghardt and L.S. Cederbaum
J. Chem. Phys., 124, 144104 (2006)
doi: 10.1063/1.2183305

45. Excited-state charge transfer at a conical intersection: effects of an environment
I. Burghardt and J. T. Hynes
J. Phys. Chem. A, 110, 11411 (2006)
doi: 10.1021/jp057569c

44. Solvation and photochemical funnels:environmental effects on conical intersection structure and dynamics
I. Burghardt, R. Spezia, and J. T. Hynes
in: Femtochemistry: Fundamental Ultrafast Processes in Chemistry, Physics, and Biology, Eds. M. Kimble and W. Castleman Jr., Elsevier (2006).

43. Conical intersections in solution: Nonequilibrium versus equilibrium solvation
R. Spezia, I. Burghardt and J. T. Hynes
Mol. Phys., 104, 903 (2006).
doi: 10.1080/00268970500417895

42. An effective Hamiltonian for the short-time dynamics at a conical intersection
I. Burghardt, E. Gindensperger and L. S. Cederbaum
Mol. Phys., 104, 1081 (2006).
doi: 10.1080/00268970500417887

41. Ultrafast excited-state dynamics at a conical intersection: the role of environmental effects
I. Burghardt, J. T. Hynes, E. Gindensperger and L. S. Cederbaum
Phys. Scr. 73, C42-C46 (2006).
doi: 10.1088/0031-8949/73/1/N08

40. On the dynamics of coupled Bohmian and phase-space variables: a moment approach to mixed quantum-classical dynamics
I. Burghardt, J. Chem. Phys. 122, 094103 (2005).
doi: 10.1063/1.1856462

39. Impact of sulphur vs. oxygen on the low-lying excited states of trans-p coumaric acid and trans-p coumaric thio acid
E. V. Gromov, I. Burghardt, H. Koeppel, and L. S. Cederbaum, J. Phys. Chem. A 109,4623 (2005).
doi: 10.1021/jp0447791

38. Ultrafast excited-state charge transfer at a conical intersection: effects of an environment
I. Burghardt, L. S. Cederbaum and J. T Hynes
Comp. Phys. Comm., 169, 95 (2005).
doi: 10.1016/j.cpc.2005.03.022

37. Short-time dynamics through conical intersections in macrosystems
L. S. Cederbaum, E. Gindensperger and I. Burghardt
Phys. Rev. Lett., 94, 113003 (2005).
doi: 10.1103/PhysRevLett.94.113003

36. Quantum hydrodynamics: mixed states, dissipation, and a new hybrid quantum-classical approach
I. Burghardt, K. B. Moller, G. Parlant, L. S. Cederbaum and E. R. Bittner
Int. J. Quant. Chem., 100, 1153 (2004).
doi: 10.1002/qua.20253

35. Environmental effects on a conical intersection: A model study
I. Burghardt, L. S. Cederbaum and J. T Hynes
Faraday Discuss Chem. Soc., 127, 395 (2004).
doi: 10.1039/B315071B

34. A novel algorithm for non-adiabatic direct dynamics using variational Gaussian wavepackets
G. A. Worth, M. A. Robb, and I. Burghardt
Faraday Discuss Chem. Soc., 127, 307 (2004).
doi: 10.1039/B314253A

33. Quantum-dynamical modeling of ultrafast processes in complex molecular systems: multiconfigurational system-bath dynamics using Gaussian wavepackets
I. Burghardt and G. A. Worth
p. 307-310,in: Femtochemistry and Femtobiology--Ultrafast Events in Molecular Science, Eds. Monique M. Martin and James T. Hynes, Elsevier, Amsterdam (2004).

32. On the dynamics of coupled Bohmian and phase-space variables: A new hybrid quantum-classical approach
I. Burghardt and G. Parlant
J. Chem. Phys., 120, 3055--3058 (2004).
doi: 10.1063/1.1647059

31. On the dissociation of aromatic radical anions in solution. I. Formulation and application to p-cyanochlorobenzene radical anions in solution
D. Laage, I. Burghardt, T. Sommerfeld and J. T. Hynes
J. Phys. Chem. A., 107, 11271--11291 (2003).
doi: 10.1021/jp035637

30. On the dissociation of aromatic radical anions in solution. II. Reaction path and rate constant analysis
I. Burghardt, D. Laage and J. T. Hynes
J. Phys. Chem. A., 107, 11292--11306 (2003).
doi: 10.1021/jp035638m

29. Multiconfigurational system-bath dynamics using Gaussian wavepackets: Energy relaxation and decoherence induced by a finite-dimensional bath
I. Burghardt, M. Nest and G. A. Worth
J. Chem. Phys., 119, 5364--5378 (2003).
doi: 10.1063/1.1599275

28. Full quantum mechanical molecular dynamics using Gaussian wavepackets
G. A. Worth and I. Burghardt
Chem. Phys. Lett., 368, 502 (2003).
doi: 10.1016/S0009-2614(02)01920-6

27. On the theory of the dissociation of aromatic radical anions in solution
D. Laage, I. Burghardt, T. Sommerfeld and J. T.Hynes
Chem. Phys. Chem, 4, 61 (2003).
doi: 10.1002/cphc.200390009

26. Quantum dynamics for dissipative systems: a hydrodynamic perspective
I. Burghardt and K. B.Moller
J. Chem. Phys., 117, 7409--7425 (2002).
doi: 10.1063/1.1509061

25. Relaxation of quantum hydrodynamic modes
E. R. Bittner, J. B. Maddox, and I. Burghardt
Int. J. Quant. Chem., 89, 313--321 (2002).
doi: 10.1002/qua.10283

24. Hydrodynamic equations for mixed quantum states: I. General formulation
I. Burghardt and L. S. Cederbaum
J. Chem. Phys., 115, 10303--10311 (2001).
doi: 10.1063/1.1416493

23. Hydrodynamic equations for mixed quantum states: II. Coupled electronic states
I. Burghardt and L. S. Cederbaum
J. Chem. Phys., 115, 10312--10322 (2001).
doi: 10.1063/1.1416494

22. Reduced dynamics with initial correlations: multiconfigurational approach
I. Burghardt
J. Chem. Phys., 114, 89--101 (2001).
doi: 10.1063/1.1329648

21. Nuclear magnetic resonance study of xenon-131 interacting with surfaces: effective Liouvillian and spectral analysis
M. Deschamps, I. Burghardt, C. Derouet, G. Bodenhausen, and D. Belkic
J. Chem. Phys., 113, 1630--1640 (2000).
doi: 10.1063/1.481951

20. The multiconfiguration time-dependent Hartree method generalized to the propagation of density operators
A. Raab, I. Burghardt and H.-D. Meyer
J. Chem. Phys., 111, 8759--8771 (1999).
doi: 10.1063/1.480334

19. Approaches to the approximate treatment of complex molecular systems by the multiconfiguration time-dependent Hartree method
I. Burghardt, H.-D.Meyer and L. S. Cederbaum
J. Chem.Phys., 111, 2927--2939 (1999).
doi: 10.1063/1.479574"

18. Dynamics of predissociation in the condensed phase: Markovian master equation
I. Burghardt
J. Phys.Chem. A, 102, 4192--4206 (1998).
doi: 10.1021/jp980220n

17. Ab initio relativistic all-electron calculation of the Ar--I2 ground state
C. F. Kunz, I. Burghardt and B. A. Hess
J. Chem. Phys., 109, 359--366 (1998).
doi: 10.1063/1.476572

16. Resonances in the Photodissociation of CO2: periodic-orbit and wavepacket analyses
I. Burghardt and P. Gaspard
Chem. Phys., 225, 259--298 (1997).
doi: 10.1016/S0301-0104(97)00254-1

15. Emergence of classical periodic orbits and chaos in intramolecular dissociation dynamics
P. Gaspard and I. Burghardt
in: Chemical reactions and their control on the femtosecond time scale, XXth Solvay Conference on Chemistry
Eds. P. Gaspard, I. Burghardt, I. Prigogine and S. A. Rice
Adv. Chem. Phys., CI, 491--581 (1997).
doi: 10.1002/9780470141601.ch20

14. The molecular transition state: from regular to chaotic dynamics
I. Burghardt and P. Gaspard
in: Femtochemistry - Ultrafast Chemical and Physical Processes in Molecular Systems, Ed. M. Chergui, World Scientific, 54--61 (1996).

13. New ways of understanding semiclassical quantization
P. Gaspard, D. Alonso and I. Burghardt
Adv. Chem. Phys., XC, 105--364 (1995).
doi: 10.1002/9780470141496.ch2

12. The molecular transition state: from regular to chaotic dynamics
I. Burghardt and P. Gaspard
J. Phys. Chem., 99, 2732--2752 (1995).
doi: 10.1021/j100009a033

11. Molecular transition state, resonances, and periodic-orbit theory
I. Burghardt and P. Gaspard
J. Chem. Phys.,100, 6395--6411 (1994).
doi: 10.1063/1.467049

10. Measurement of cross-relaxation between two selected nuclei by synchronous nutation of magnetization in nuclear magnetic resonance
I. Burghardt, R. Konrat, B. Boulat, J. F. Vincent and G. Bodenhausen
J. Chem. Phys., 98, 1721--1736 (1993).
doi: 10.1063/1.464287"

9. Measurement of Overhauser effects in magnetic resonance of proteins by synchronous nutation of selected nuclei
B. Boulat, I. Burghardt and G. Bodenhausen
J. Am. Chem. Soc., 114, 10679 (1992).
doi: 10.1021/ja00052a097

8. Measurement of self-relaxation rates in crowded NMR spectra by selective coherence transfer
B. Boulat, R. Konrat, I. Burghardt, and G. Bodenhausen
J. Am. Chem. Soc. 114, 5412--5414(1992).
doi: 10.1021/ja00039a062

7. Measurement of cross-correlation of fluctuations of dipolar couplings and anisotropic chemical shifts by selective spin-locking
I. Burghardt, R. Konrat and G. Bodenhausen
Mol. Phys.,75, 467--486 (1992).
doi: 10.1080/00268979200100361

6. Coherence transfer in nuclear magnetic resonance by selective homonuclear Hartmann-Hahn correlation spectroscopy
R. Konrat, I. Burghardt and G. Bodenhausen
J. Am. Chem. Soc., 113, 9135--9140 (1991).
doi: 10.1021/ja00024a017

5. Broadband multiple-quantum nuclear magnetic resonance with frequency-modulated chirp pulses: applications to pairs of scalar-coupled spin I=1/2 nuclei
I. Burghardt, J.-M. Bohlen, and G. Bodenhausen
J. Chem. Phys., 93, 7687--7697 (1990).
doi: 10.1063/1.459348

4. Double-selective inversion in NMR and multiple-quantum effects in coupled spin systems
L. Emsley, I. Burghardt and G. Bodenhausen
J. Magn. Reson. 90, 214--220 (1990).
doi: 10.1016/0022-2364(90)90381-I

3. Frequency-modulated chirp pulses for broadband inversion-recovery in magnetic resonance
J.-M. Bohlen, I. Burghardt and G. Bodenhausen
J. Magn. Reson. 90, 183--191 (1990).
doi: 10.1016/0022-2364(90)90377-L

2. Effects of strong coupling in multiple-quantum filtered two-dimensional NOE spectroscopy
I. Burghardt, L. Di Bari, A. Bonvin and G. Bodenhausen
J. Magn. Reson., 86, 652--656 (1990).
doi: 10.1016/0022-2364(90)90044-A

1. Nuclear hyperfine structure in the electronic spectrum of CuCl
I. Burghardt, L. R. Zink, D. A. Fletcher, J. M. Brown, and I. R. Beattie
Mol. Phys., 67, 1401--1417 (1989).
doi: 10.1080/00268978900101891