209. Quantum Dynamics at Conical Intersections in Solution:
II. Multiconfigurational Wavefunction Dynamics at Finite
Temperature
B. Blasiak, D. Brey, R. Martinazzo, I. Burghardt
J. Chem. Phys., 163, 124109 (2025).
doi: 10.1063/5.0284504
208. Quantum Dynamics at Conical Intersections in Solution: I. Multiplicative Neural Networks and Thermofields
B. Blasiak, D. Brey, R. Martinazzo, I. Burghardt
J. Chem. Phys., 163, 124108 (2025).
doi: 10.1063/5.0284503
207. Organic Photovoltaics - Excitons at Work
I. Burghardt
in: Quantum Dynamics and Spectroscopy of
Functional Molecular Materials and Biological
Photosystems,
Les Houches Summer School
2023,
Eds. I. Burghardt, J. Cina, J. Leonard,
EDP Sciences, Chapter 6, p. 175-198 (2025).
doi: 10.1051/978-2-7598-3760-1.c006
206. Introduction to Quantum Dynamical Simulations - Computational Exercises
D. Brey and J. A. Green
in: Quantum Dynamics and Spectroscopy of
Functional Molecular Materials and Biological
Photosystems,
Les Houches Summer School
2023,
Eds. I. Burghardt, J. Cina, J. Leonard,
EDP Sciences, Chapter 7, p. 199-245 (2025).
doi: 10.1051/978-2-7598-3760-1.c007
205. Ultrafast Spectroscopy of Complex Molecular Systems - Computational Exercises
J. A. Green and D. Brey
in: Quantum Dynamics and Spectroscopy of
Functional Molecular Materials and Biological
Photosystems,
Les Houches Summer School
2023,
Eds. I. Burghardt, J. Cina, J. Leonard,
EDP Sciences, Chapter 8, p. 247-286 (2025).
doi: 10.1051/978-2-7598-3760-1.c008
204. Optimization of vibrationally promoted electronic resonance
(VIPER) excitation
L.J.G.W. van Wilderen, C. Neumann, D. Kern-Michler, M. Horz, J. von
Cosel, I. Burghardt, J. Bredenbeck
Phys. Chem. Chem. Phys., Advance Article (2025).
doi: 10.1039/D5CP03543K
203. Wavefunction-based simulations of 2D electronic spectroscopy
of conjugated polymers: Signatures of exciton transport and coherent
vibronic dynamics at finite temperature
D. Brey, I. Burghardt
J. Chem. Phys., 162, 244112 (2025).
doi: 10.1063/5.0274157
202. First-Principles Simulations of Molecular Optoelectronic Materials:
Elementary Excitations and Spatiotemporal Dynamics (Editorial)
I. Burghardt
J. Chem. Theor. Comput., 21, 3297-3299 (2025).
doi: 10.1021/acs.jctc.5c00312
201. Energy transfer booster: how a leaving group controls the
excited state pathway within a caging BASHY-BODIPY dyad
Y. Aydogan-Sun, M. Horz, R. Weber, M. Heinz, M. Braun, A. Heckel,
I. Burghardt, J. Wachtveitl,
Phys. Chem. Chem. Phys., 27, 5064 (2025) (Christel Marian Festschrift).
doi: 10.1039/D4CP04776A
200. Internal Conversion Cascade in a Carbon Nanobelt: A
Multiconfigurational Quantum Dynamical Study
J. Green, D. Brey, L. Razgatlioglu, B. Ali, B. Blasiak, I. Burghardt
J. Chem. Theor. Comput., 20, 18, 8127-8139 (2024).
doi: 10.1021/acs.jctc.4c00841
199. Comparison of Matrix-Product-State and Multiconfiguration
Time-Dependent Hartree Methods for Non-Adiabatic Dynamics of
Exciton Dissociation
M. Dorfner, D. Brey, I. Burghardt, F. Ortmann
J. Chem. Theor. Comput., 20, 20, 8767-8781 (2024).
doi: 10.1021/acs.jctc.4c00751
198. Dark Times: Iminothioindoxyl-C-Nucleoside Fluorescence Quenchers with Defined Location and Minimal Perturbation in DNA
L. Luma, J. C. Pursteiner, T. Fischer, R. Hegger, I. Burghardt, J.
Wachtveitl, A. Heckel
Chem. Sci., 15, 15783-15789 (2024).
doi: 10.1039/D4SC05175K
197. Emergence of the molecular geometric phase from exact electron-nuclear dynamics
R. Martinazzo and I. Burghardt
J. Phys. Chem. Lett., Advance Article (2024).
doi: 10.1021/acs.jpclett.4c02035
arXiv:2402.01463 [quant-ph] (2024).
doi: arxiv:2402.01463
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
L. Denninger, H. Brunst, L. van Wilderen, M. Horz,
H. Masood, C. McNitt, I. Burghardt, V. Popik,
J. Bredenbeck
J. Chem. Phys., 160, 174201 (2024).
doi: 10.1063/5.0196923
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
Phys. Rev. Lett., 132, 243002 (2024).
doi: 10.1103/PhysRevLett.132.243002
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).
ISBN-13 978-9814745338
doi: 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