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Thomas D. Kühne

center for advanced systems understanding

49H-index
373Paper Count
1.3WCitation Count
Published Papers 127
Publication Date
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Ionic Cocrystal Programming of Spatial Ionic Organization in Carbon Nitrides Enables Highly Efficient H2O2 Photosynthesis
errAdvanced Materials
IF26.8
err2026-10-01
err0
errOAAI
errAnna Lo Presti; Zahra Hajiahmadi; Sam A. J. Hillman; Mu Xiao; James R. Durrant; Thomas D. Kühne; Christian Mark Pelicano
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Nuclear Quantum Effects Reshape Structural Signatures of Supercooled Water near the Liquid–Liquid Critical Region
errJournal of Physical Chemistry B
IF2.9
err2026-08-27
err0
PREAI
errM. Beerbaum; J. Heske; J. Gujt; Thomas D. Kühne
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On the Role of Hydrogen Bond Strength and Charge Transfer in an On-Water Diels–Alder Reaction: Semiempirical and Free Energy Calculations
errJournal of Computational Chemistry
IF4.8
err2026-08-14
err0
errOAAI
errAndrés Henao; Yomna Gohar; René Wilhelm; Thomas D. Kühne
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Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice
errJournal of Physical Chemistry B
IF2.9
err2026-08-06
err0
PREAI
errHossam Elgabarty; Thomas D. Kühne
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Tuning the electronic structure of graphene by controlling spatial confinement
errPHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
IF2.9
err2026-08-01
err0
PREAI
errBazrafshan, Mohammadamir; Kuhne, Thomas D.
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Triazole ring functionalized poly(heptazine imide): Leveraging donor-acceptor configuration toward enhanced solar-driven H2O2 synthesis
errChinese Journal of Catalysis
IF17.7
err2026-08-01
err0
PREAI
errNg, Sue-Faye; Foo, Joel Jie; Nolkemper, Karlo; Hajiahmadi, Zahra; Bharti, Jaya; Hou, Nannan; Zheng, Jiankang; Kuhne, Thomas D.; Antonietti, Markus; Pelicano, Christian Mark; Ong, Wee-Jun
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Accelerated “On‐the‐Fly” Coupled‐Cluster Path‐Integral Molecular Dynamics: Impact of Nuclear Quantum Effects on An Asymmetric Proton
errJournal of Computational Chemistry
IF4.8
err2026-07-31
err0
PREAI
errThomas Spura; Hossam Elgabarty; Thomas D. Kühne
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Correction: On the Hydrogen Bond Strength and Vibrational Spectroscopy of Liquid Water
errScientific Reports
IF3.9
err2026-07-30
err0
errOAAI
errDeepak Ojha; Kristof Karhan; Thomas D. Kühne
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The CP-PAW Code Package for First-Principles Calculations from a User’s Perspective
errThe Journal of Physical Chemistry A
IF2.8
err2026-06-15
err0
errOAAI
errPeter E. Blöchl; Robert Schade; Lukas Allen-Rump; Sangeeta Rajpurohit; Amrith Rathnakaran; Konstantin Tamoev; Mani Lokamani; Thomas D. Kühne
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Understanding the Catalytic Site Structure in Metal Poly(Heptazine Imide) – Crystalline Carbon Nitride
errj. mater. chem. a
IF0
err2026-05-01
err0
errOAAI
errDario Calvani; Isadora G. Farias; Diandra Nunes Barreto; Luis F. G. Noleto; Marcos A R da Silva; Ivo Teixeira; Agnieszka Beata Kuc; Thomas D. Kühne
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Quantum Monte Carlo description of correlated electrons in two-dimensional FeSe
errAIP Advances
IF1.4
err2026-05-01
err0
PREAI
errAzadi, Sam; Kuhne, T. D.; Principi, A.; Belosludov, R. V.; Bahramy, M. S.
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Quantifying Gibbs measures of disordered crystals up to the solid-liquid phase transition
errPNAS Nexus
IF3.8
err2026-04-25
err0
errOAAI
errVladislav Efremkin; Julian Heske; Thomas D Kühne; Emil Prodan; null
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A distributed coverage path planning framework for autonomous unmanned aerial vehicle (UAV) swarms
errExpert Systems with Applications
IF7.5
err2026-04-15
err0
errOAAI
errWilfried Yves Hamilton Adoni; Sandra Lorenz; Richard Gloaguen; Aastha Singh; Thomas D. Kühne
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SCF Framework, HF Stability, and RPA Correlation for Jordan-Wigner-Transformed Spin Hamiltonians on Arbitrary Coupling Topologies
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-01
err0
errOAAI
errTabrizi, Shadan Ghassemi; Henderson, Thomas M.; Kuhne, Thomas D.; Scuseria, Gustavo E.
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errSave
The CP2K Program Package Made Simple
errJournal of Physical Chemistry B
IF2.9
err2026-01-01
err1
PREAI
errIannuzzi, Marcella; Wilhelm, Jan; Stein, Frederick; Bussy, Augustin; Elgabarty, Hossam; Golze, Dorothea; Hehn, Anna-Sophia; Graml, Maximilian; Marek, Stepan; Goekmen, Beliz Sertcan; Schran, Christoph; Forbert, Harald; Khaliullin, Rustam Z.; Kozhevnikov, Anton; Taillefumier, Mathieu; Meli, Rocco; Rybkin, Vladimir V.; Brehm, Martin; Schade, Robert; Schutt, Ole; Pototschnig, Johann V.; Mirhosseini, Hossein; Knuepfer, Andreas; Marx, Dominik; Krack, Matthias; Hutter, Jurg; Kuehne, Thomas D.
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Theory-Guided Discovery of Ion-Exchanged Poly(heptazine imide) Photocatalysts Using First-Principles Many-Body Perturbation Theory
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2026-01-01
err0
PREAI
errHajiahmadi, Zahra; Lo Presti, Anna; Naghavi, S. Shahab; Antonietti, Markus; Pelicano, Christian Mark; Kuhne, Thomas D.
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Role of light and heavy alkalis in Cu(In; Ga)Se2 absorbers
errJournal of Physics: Energy
IF0
err2025-12-05
err0
errOAAI
errAva Karami; Hao Luo; Hossein Mirhosseini; Thomas D Kühne; Roland Wuerz; Wolfram Witte; Oana Cojocaru-Mirédin
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Computational Characterization of the Role of LEM2/LaminA Interactions on the Stability of BAF-Dimer Using Molecular Simulations
errPROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
IF2.8
err2025-12-01
err0
errOAAI
errMuthachikavil, Aswin Vinod; von Appen, Alexander; Kuhne, Thomas D.
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NH3-Guided Low-Temperature Nanostructural Refinement Boosts Visible-Light-Driven H2O2 Synthesis in Ionic Carbon Nitrides
errADVANCED MATERIALS
IF26.8
err2025-11-01
err1
errOAAI
errBharti, Jaya; Odutola, Jokotadeola; Hajiahmadi, Zahra; Nolkemper, Karlo; Tian, Zhihong; Tong, Haijian; Shvalagin, Vitaliy; Kuhne, Thomas D.; Ruoko, Tero-petri; Pelicano, Christian Mark
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Scalable Implementation of Mean-Field and Correlation Methods Based on Lie-Algebraic Similarity Transformation of Spin Hamiltonians in the Jordan-Wigner Representation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-10-01
err0
PREAI
errGhassemi Tabrizi, Shadan; Henderson, Thomas M.; Kuhne, Thomas D.; Scuseria, Gustavo E.
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Research Directions

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Co-authors
Cooperation Journals
M
Markus Antonietti
H-index: 210 · Papers: 1.4K
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Takashi Taniguchi
H-index: 198 · Papers: 5.5K
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Prof. Dr. Xinliang Feng (Xinliang Feng)
H-index: 183 · Papers: 1.6K
J
James R. Durrant
H-index: 156 · Papers: 839
M
Michele Parrinello
H-index: 155 · Papers: 924
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