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Recent Publications

• Nitrile Groups as Build-In Molecular Sensors for Interfacial Effects at Electrocatalytically Active Carbon-Nitrogen Materials
  L. Feuerstein, E. E. Bas, D. Golze, T. Heine, M. Oschatz, I. M. Weidinger
  ACS Appl. Mater. Interfaces 17 (2025) 23996-24004
• Analytic continuation component of the GreenX library: robust Padé approximants with symmetry constraints
  M. Leucke, R. L. Panadés-Barrueta, E. E. Bas, D. Golze
  JOSS (2025) 7859
• GW Plus Cumulant Approach for Predicting Core-Level Shakeup Satellites in Large Molecules
  J. Kockläuner, D. Golze
  J. Chem. Theory Comput. (2025)
• Precision benchmarks for solids: G₀W₀ calculations with different basis sets
  M. Azizi, F. A. Delesma, M. Giantomassi, D. Zavickis, M. Kuisma, K. Thyghesen, D. Golze, A. Buccheri, M.-Y. Zhang, P. Rinke, C. Draxl, A. Gulans, X. Gonze
  Comp. Mat. Sci. 250 (2025) 113655
• Electronic structure and topology in gulf-edged zigzag graphene nanoribbons
  T.-J. Liu, F. M. Arnold, A. Ghasemifard, Q.-L. Liu, D. Golze, A. Kuc, T. Heine
  Phys. Rev. Materials 9 (2025) 014203

• Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials In cluding Host-Guest Interaction
  E. E. Bas, K. M. Garcia Alvarez, A. Schneemann, T. Heine, D. Golze
  J. Chem. Theory Comput. 20 (2024) 9547-9561
• Solving multipole challenges in the GW100 benchmark enables precise low-scaling GW calculations
  M. Schambeck, D. Golze, J. Wilhelm
  Phys. Rev. B 110 (2024) 125146
• Validation of the GreenX library time-frequency component for efficient GW and RPA calculations
  M. Azizi, J. Wilhelm, D. Golze, F. A. Delesma, R. L. Panadés-Barrueta, P. Rinke, M. Giantomassi, X. Gonze
  Phys. Rev. B 109 (2024) 245101
• Benchmarking the accuracy of the separable resolution of the identity approach for correlated methods in the numeric atom-centered orbitals framework
  F. A. Delesma, M. Leucke, D. Golze, P. Rinke
  J. Chem. Phys. 160 (2024) 024118

• Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W
  R. L. Panadés-Barrueta, D. Golze
  J. Chem. Theory Comput. 19 (2023) 5450-5464
• Time-frequency component of the GreenX library: minimax grids for efficient RPA and GW calculations
  M. Azizi, J. Wilhelm, D. Golze, M. Giantomassi, R. L. Panadés-Barrueta, F. A. Delesma, A. Buccheri, A. Gulans, P. Rinke, C. Draxl, X. Gonze
  JOSS 8 (2023) 5570

• Benchmark of GW Methods for Core-Level Binding Energies
  J. Li, Y. Jin, P. Rinke, W. Yang, D. Golze
  J. Chem. Theory Comput. (2022)
• Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies
  J. Li, D. Golze, W. Yang
  J. Chem. Theory Comput. (2022)
• Accurate Computational Prediction of Core-Electron Binding Energies in Carbon-Based Materials: A Machine-Learning Model Combining Density-Functional Theory and GW
  D. Golze, M. Hirvensalo, P. Hernández-León, A. Aarva, J. Etula, T. Susi, P. Rinke, T. Laurila, M. A. Caro
  Chem. Mater. 34 (2022) 6240-6254
• Highly conducting single-molecule topological insulators based on mono- and di-radical cations
  L. Li, J. Z. Low, J. Wilhelm, G. Liao, S. Gunasekaran, C. R. Prindle, R. L. Starr, D. Golze, C. Nuckolls, M. L. Steigerwald, F. Evers, L. M. Campos, X. Yin, L. Venkataraman
  Nat. Chem. 14 (2022) 1061-1067
• All-Electron BSE@GW Method for K-Edge Core Electron Excitation Energies
  Y. Yao, D. Golze, P. Rinke, V. Blum, Y. Kanai
  J. Chem. Theory Comput. 18 (2022) 1569-1583

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Antje Völkel
Tel.: +49 (0) 351 463 34467
E-Mail: Antje.Voelkel (at) tu-dresden.de


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König-Bau
Raum 106a

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TU Dresden
Fakultät Chemie und Lebensmittelchemie
Professur für Theoretische Chemie
01062 Dresden


Parcels & Deliveries
TU Dresden
FakultätChemie und Lebensmittelchemie
Professur für Theoretische Chemie
Bergstraße 66c
01062 Dresden