-
Vibrational Dynamics and Spectroscopy of Water at Porous g-C3N4 and C2N Materials,
D. Ojha, C. Penschke, P. Saalfrank,
Physical Chemistry Chemical Physics
2024,
10.1039/D3CP05964B
-
Water splitting at imine-linked covalent organic frameworks,
F. Gottwald, C. Penschke, P. Saalfrank,
Physical Chemistry Chemical Physics
2024,
26,
21821–21831,
10.1039/d4cp02019g
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Hydration at Highly Crowded Interfaces,
C. Penschke, J. Thomas, C. Bertram, A. Michaelides, K. Morgenstern, P. Saalfrank, U. Bovensiepen,
Physical Review Letters
2023,
130,
106202–0,
10.1103/PhysRevLett.130.106202
-
Cavity-catalyzed hydrogen transfer dynamics in an entangled molecular ensemble under vibrational strong coupling,
E. W. Fischer, P. Saalfrank,
Physical Chemistry Chemical Physics
2023,
25,
11771–11779,
10.1039/D3CP00175J
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Band Gap Engineering in Two-Dimensional Materials by Functionalization: Methylation of Graphene and Graphene Bilayers,
E. Mazarei, C. Penschke, P. Saalfrank,
ACS Omega
2023,
8,
22026–22041,
10.1021/acsomega.3c02068
-
Beyond Cavity Born–Oppenheimer: On Nonadiabatic Coupling and Effective Ground State Hamiltonians in Vibro-Polaritonic Chemistry,
E. W. Fischer, P. Saalfrank,
Journal of Chemical Theory and Computation
2023,
19,
7215–7229,
10.1021/acs.jctc.3c00708
-
Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case,
T. Mullan, L. Maschio, P. Saalfrank, D. Usvyat,
The Journal of Chemical Physics
2022,
156,
74109–0,
10.1063/5.0082805
-
Water on porous, nitrogen-containing layered carbon materials: the performance of computational model chemistries,
C. Penschke, R. E. von Zander, A. Beqiraj, A. Zehle, N. Jahn, R. Neumann, P. Saalfrank,
Physical Chemistry Chemical Physics
2022,
14709–14726,
10.1039/D2CP00657J
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Programmable Photocatalytic Activity of Multicomponent Covalent Organic Frameworks Used as Metallaphotocatalysts,
M. Traxler, S. Reischauer, S. Vogl, J. Roeser, J. Rabeah, C. Penschke, P. Saalfrank, B. Pieber, A. Thomas,
Chemistry – A European Journal
2022,
29,
10.1002/chem.202202967
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Constitutional isomerism of the linkages in donor–acceptor covalent organic frameworks and its impact on photocatalysis,
J. Yang, S. Ghosh, J. Roeser, A. Acharjya, C. Penschke, Y. Tsutsui, J. Rabeah, T. Wang, S. Y. Djoko Tameu, M. Y. Ye, J. Grüneberg, S. Li, C. Li, R. Schomäcker, R. Van De Krol, S. Seki, P. Saalfrank, A. Thomas,
Nature Communications
2022,
13,
6317–0,
10.1038/s41467-022-33875-9
-
Raman Enhancement of Nanoparticle Dimers Self-Assembled Using DNA Origami Nanotriangles,
S. Kogikoski, K. Tapio, R. E. von Zander, P. Saalfrank, I. Bald,
Molecules
2021,
26,
1684–0,
10.3390/molecules26061684
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Photoisomerization of an Azobenzene‐Containing Surfactant Within a Micelle,
E. Titov, A. Sharma, N. Lomadze, P. Saalfrank, S. Santer, M. Bekir,
ChemPhotoChem
2021,
5,
926–932,
10.1002/cptc.202100103
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Protonated Imine‐Linked Covalent Organic Frameworks for Photocatalytic Hydrogen Evolution,
J. Yang, A. Acharjya, M. Ye, J. Rabeah, S. Li, Z. Kochovski, S. Youk, J. Roeser, J. Grüneberg, C. Penschke, M. Schwarze, T. Wang, Y. Lu, R. Krol, M. Oschatz, R. Schomäcker, P. Saalfrank, A. Thomas,
Angewandte Chemie International Edition
2021,
60,
19797–19803,
10.1002/anie.202104870
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On the Borate-Catalyzed Electrochemical Reduction of Phosphine Oxide: A Computational Study,
R. Edler von Zander, P. Saalfrank,
The Journal of Physical Chemistry A
2020,
124,
10239–10245,
10.1021/acs.jpca.0c07805
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Surface Hopping Dynamics for Azobenzene Photoisomerization: Effects of Packing Density on Surfaces, Fluorination, and Excitation Wavelength,
C. Rietze, E. Titov, G. Granucci, P. Saalfrank,
The Journal of Physical Chemistry C
2020,
124,
26287–26295,
10.1021/acs.jpcc.0c08052
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Theoretical Surface Science Beyond Gradient-Corrected Density Functional Theory: Water at α-Al2O3(0001) as a Case Study,
S. Heiden, D. Usvyat, P. Saalfrank,
The Journal of Physical Chemistry C
2019,
123,
6675–6684,
10.1021/acs.jpcc.9b00407
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Vibrationally Broadened Optical Spectra of Selected Radicals and Cations Derived from Adamantane: A Time-Dependent Correlation Function Approach,
T. Xiong, P. Saalfrank,
The Journal of Physical Chemistry A
2019,
123,
8871–8880,
10.1021/acs.jpca.9b03305
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Two-Dimensional Nonlinear Optical Switching Materials: Molecular Engineering toward High Nonlinear Optical Contrasts,
M. Hänsel, C. Barta, C. Rietze, M. Utecht, K. Rück-Braun, P. Saalfrank, P. Tegeder,
The Journal of Physical Chemistry C
2018,
122,
25555–25564,
10.1021/acs.jpcc.8b08212
