39. Excitation Energy Transfer between Higher Excited States of Photosynthetic Pigments: 2. Chlorophyll b is a B Band Excitation Trap (Link)
J. P. Götze and H. Lokstein
ACS Omega 8 (43) 40015-40023 (2023) doi:10.1021/acsomega.3c05896

38. Excitation Energy Transfer between Higher Excited States of Photosynthetic Pigments: 1. Carotenoids Intercept and Remove B Band Excitations (Link)
J. P. Götze and H. Lokstein
ACS Omega 8 (43) 40005-40014 (2023) doi:10.1021/acsomega.3c05895

37. Incoherent Energy Transfer between the Baseplate and FMO Protein Explored at Ideal Geometries (Link)
J. P. Götze, S. Maity and U. Kleinekathöfer
J Phys Chem B 127 (37) 7829-7838 (2023) doi:10.1021/acs.jpcb.3c02568

36. Impact of Structure, Coupling Scheme, and State of Interest on the Energy Transfer in CP29 (Link)
S. Petry, J. C. Tremblay and J. P. Götze
J Phys Chem B 127 (33) 7207-7219 (2023) doi:10.1021/acs.jpcb.3c01012

35. A (TD-)DFT Study on Photo-NHC-Catalysis: Photoenolization/Diels-Alder Reaction of Acid Fluorides Catalyzed by N-Heterocyclic Carbenes (Link)
A. Mavroskoufis, M. Lohani, M. Weber, M. N. Hopkinson and J. P. Götze
Chem Sci 14 4027-4037 (2023) doi:10.1039/D2SC04732B

34. Spectral Characterization of the Main Pigments in the Plant Photosynthetic Apparatus by Theory and Experiment (Link)
J. P. Götze, F. Anders, S. Petry, F. Witte and H. Lokstein
Chem Phys 559 (11) 111517 (2022) doi:10.1016/j.chemphys.2022.111517

33. Effect of protein matrix on CP29 spectra and energy transfer pathways (Link)
S. Petry and J. P. Götze
BBA Bioenergetics 1863 (2) 148521 (2021) doi:10.1016/j.bbabio.2021.148521

32. Aggregation-induced emission leading to two distinct emissive species in the solid-state structure of high-dipole organic chromophores (Link)
F. Witte, P. Rietsch, N. Nirmalananthan-Budau, F. Weigert, J. P. Götze, U. Resch-Genger, S. Eigler and Beate Paulus
Phys Chem Chem Phys 23 (32) 17521-17529 (2021) doi:10.1039/D1CP02534A

31. Photosynthetic Light-Harvesting (Antenna) Complexes - Structures and Functions (Link)
H. Lokstein, G. Renger and J. P. Götze
Molecules 26 (11) 3378 (2021) doi:10.3390/molecules26113378

30. Fluorescence Quenching in J-Aggregates through the Formation of Unusual Metastable Dimers (Link)
F. Witte, P. Rietsch, S. Sinha, A. Krappe, J.-O. Joswig, J. P. Götze, N. Nirmalananthan-Budau, U. Resch-Genger, S. Eigler and B. Paulus
J Phys Chem B 125 (17) 4438-4446 (2021) doi:10.1021/acs.jpcb.1c01600

29. Lack of Excitation Energy Transfer from the Bacteriochlorophyll Soret Band to Carotenoids in Photosynthetic Complexes of Purple Bacteria (Link)
A. Razjivin, J. P. Götze, E. Lukashev, V. Kozlovsky, A. Ashikhmin, Z. Makhneva, A. Moskalenko, H. Lokstein and V. Paschenko
J Phys Chem B 125 (14) 3538-3545 (2021) doi:10.1021/acs.jpcb.1c00719

28. A user-friendly, Python-based quantum mechanics/Gromacs interface: gmx2qmmm (Link)
J. P. Götze, Y.-W. Pi, S. Petry, F. Langkabel, J. F. Witte and O. Lemke
Int J Quant Chem 123 (3) e26486 (2021) doi:10.1002/qua.26486

27. Deoxygenative Tri- and Difluoromethylthiolation of Carboxylic Acids with Benzothiazolium Reagents (Link)
M. Tironi, L. M. Maas, A. Garg, S. Dix, J. P. Götze and M. N. Hopkinson
Org Lett 22 (22) 8925-8930 (2020) doi:10.1021/acs.orglett.0c03328

26. Characterization of fluorescent chlorophyll charge-transfer states as intermediates in the excited state quenching of light-harvesting complex II (Link)
E. E. Ostroumov, J. P. Götze, M. Reus, P. H. Lambrev and A. R. Holzwarth
Photosynth Res 144 (2) 171-193 (2020) doi:10.1007/s11120-020-00745-8

25. N-Heterocyclic Carbene-Catalyzed Photoenolization Diels-Alder Reaction of Acid Fluorides (Link)
A. Mavroskoufis, K. Rajes, P. Golz, A. Agrawal, V. Russ, J. P. Götze and M. N. Hopkinson
Angew Chem Int Ed 59 (8) 3190-3194 (2019) doi:10.1002/anie.201914456

24. On the Stability of the Water-Soluble Chlorophyll-Binding Protein (WSCP) Studied by Molecular Dynamics Simulations (Link)
O. Lemke and J. P. Götze
J Phys Chem B 123 (50) 10594-10604 (2019) doi:10.1021/acs.jpcb.9b07915

23. Calculating the frequencies and intensities of strongly anharmonic modes of adsorbates on surfaces: A low-cost but accurate computational approach (Link)
J. A. Garrido Torres, J. P. Götze, F. Grillo, N. V. Richardson, H. A. Früchtl, C. Hooley and R. Schaub
Phys Rev B 100 (3) 035443 (2019) doi:10.1103/PhysRevB.100.035433

22. Vibrational Relaxation in Carotenoids as an Explanation for Their Rapid Optical Properties (Link)
J. P. Götze
J Phys Chem B 123 (10) 2203-2209 (2019) doi:10.1021/acs.jpcb.8b09841

21. Acetyl Coenzyme A Analogues as Rationally Designed Inhibitors of Citrate Synthase (Link)
D. Bello, M. G. Rubanu, N. Bandaranayaka, J. P. Götze, M. Bühl and D. O'Hagan
ChemBioChem Early access (2019) doi:10.1002/cbic.201800700

20. Artificial Metalloenzymes as Catalysts for Oxidative Lignin Degradation (Link)
M. V. Doble, A. G. Jarvis, A. C. C. Ward, J. D. Colburn, J. P. Götze, M. Bühl and P. C. J. Kamer
ACS Sustain Chem Eng 6 (11) 15100-15107 (2018) doi:10.1021/acssuschemeng.8b03568

19. Dynamics of Azobenzene Dimer Photoisomerization: Electronic and Steric Effects (Link)
E. Titov, G. Granucci, J. P. Götze, M. Persico and P. Saalfrank
J Phys Chem Lett 7 (18) 3591-3596 (2016) doi:10.1021/acs.jpclett.6b01401

18. Laccase Redox Potentials: pH Dependence and Mutants - a QM/MM Study (Link)
J. P. Götze and M. Bühl
J Phys Chem B 120 (35) 9265-9276 (2016) doi:10.1021/acs.jpcb.6b04978

17. Two-dimensional self-assembly of benzotriazole on an inert substrate (Link)
F. Grillo, J. A. Garrido Torres, M.-J. Treanor, C. Larrea, J. P. Götze, P. Lacovig, H. A. Früchtl, R. Schaub and N. V. Richardson
Nanoscale 8 (17) 9167-9177 (2016) doi:10.1039/C6NR00821F

16. Insights into structure and redox potential of lignin peroxidase from QM/MM calculations (Link)
L. Castro, L. Crawford, A. Mutengwa, J. P. Götze and M. Bühl
Org Biomol Chem 14 2385-2389 (2016) doi:10.1039/C6OB00037A

15. Vibrational relaxation as the driving force for wavelength conversion in the peridinin-chlorophyll a-protein (Link)
J. P. Götze, B. Karasulu, M. Patil and W. Thiel
BBA Bioenergetics 1847 (12) 1509-1517 (2015) doi:10.1016/j.bbabio.2015.07.011

14. A proposal for a dipole-generated BLUF domain mechanism (Link)
T. Mathes and J. P. Götze
Front. Mol. Biosci. (3. November 2015) doi:10.3389/fmolb.2015.00062

13. Assessment of Franck-Condon Methods for Computing Vibrationally Broadened UV-vis Absorption Spectra of Flavin Derivatives: Riboflavin, Roseoflavin, and 5-Thioflavin (Link)
B. Karasulu, J. P. Götze and W. Thiel
J Chem Theory Comput 10 (12) 5549-5566 (2014) doi:10.1021/ct500830a

12. Quantification of Stable Isotope Label in Metabolites via Mass Spectrometry (Link)
J. Hüge, J. P. Götze, F. Dethloff, B. Junker and J. Kopka
Plant Chemical Genomics in Methods in Molecular Biology (Clifton, N. J., 2014) doi:10.1007/978-1-62703-592-7_20

11. Carotenoids as a Shortcut for Chlorophyll Soret-to-Q Band Energy Flow (Link)
J. P. Götze, D. Kröner, S. Banerjee, B. Karasulu and W. Thiel
ChemPhysChem 15 (15) 3392-3400 (2014) doi:10.1002/cphc.201402233

10. Computing UV/vis spectra from the adiabatic and vertical Franck-Condon schemes with the use of Cartesian and internal coordinates (Link)
J. P. Götze, B. Karasulu and W. Thiel
J Chem Phys 139 234108 (2013) doi:10.1063/1.4844055

9. TD-DFT and DFT/MRCI study of electronic excitations in Violaxanthin and Zeaxanthin (Link)
J. P. Götze and W. Thiel
Chem Phys 415 247-255 (2013) doi:10.1016/j.chemphys.2013.01.030

8. BLUF Hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical study (Link)
J. P. Götze, C. Greco, R. Mitrić, V. Bonačić-Koutecký and P. Saalfrank
J Comp Chem 33 (28) 2233-2242 (2012) doi:10.1002/jcc.23056

7. The Central Role of Gln63 for the Hydrogen Bonding Network and UV�Visible Spectrum of the AppA BLUF Domain (Link)
Y.-W. Hsiao, J. P. Götze and W. Thiel
J Phys Chem B 116 (28) 8064-8073 (2012) doi:10.1021/jp3028758

6. Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO (Link)
J. P. Götze and P. Saalfrank
J Mol Model 18 (5) 1877-1883 (2012) doi:10.1007/s00894-011-1207-0

5. Modeling of a violaxanthin/chlorophyll b chromophore pair in its LHCII environment using CAM-B3LYP (Link)
D. Kröner and J. P. Götze
J Photochem Photobiol B 109 12-19 (2012) doi:10.1016/j.jphotobiol.2011.12.007

4. Modulation of the Major Paths of Carbon in Photorespiratory Mutants of Synechocystis (Link)
J. Hüge, J. P. Götze, D. Schwarz, H. Bauwe, M. Hagemann and J. Kopka
PLoS ONE 6 (1): e16278. (2011) doi:10.1371/journal.pone.0016278

T. Influence of Protein and Solvent Environments on Quantum Chemical Properties of Photosynthesis Enzymes and Photoreceptors (Link)
J. P. Götze
Ph.D. thesis (2010)

3. Slow deactivation of ribulose 1,5-bisphosphate carboxylase/oxygenase elucidated by mathematical models (Link)
F. Witzel, J. P. Götze and O. Ebenhöh
FEBS J 277 (2) 931-950 (2010) doi:10.1111/j.1742-4658.2009.07541.x

2. Serine in BLUF domains displays spectral importance in computational models (Link)
J. P. Götze and P. Saalfrank
J Photochem Photobiol B 94 (2) 87-95 (2009) doi:10.1016/j.jphotobiol.2008.10.003

D. Modellierung des Isotopeneffektes bei der Carboxylierungsreaktion von RuBisCO (Modelling of the isotope effect in the carboxylation step of RuBisCO)
J. P. Götze
Diploma thesis (2006)

1. Function of human mineralocorticoid receptor splice variant (Link)
V. Bähr, C. Bumke-Vogt, J. P. Götze, A. F. Pfeiffer and S. Diederich
Eur J Endocrinol 151 (2) 295 (2004) doi:10.1530/eje.0.1510295