Gotthard Seifert

Research.com Recognitions

• 2026 - Research.com Chemistry in Germany Leader Award
• 2025 - Research.com Chemistry in Germany Leader Award
• 2022 - Research.com Chemistry in Germany Leader Award
• 2022 - Research.com Materials Science in Germany Leader Award

Overview

Best Publications

• Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

  M. Elstner;M. Elstner;D. Porezag;G. Jungnickel;J. Elsner

  4739
  Citations

• Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon.

  D. Porezag;Th. Frauenheim;Th. Köhler;G. Seifert

  2599
  Citations

• Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme

  G. Seifert;D. Porezag;Th. Frauenheim

  934
  Citations

• Designing electrical contacts to MoS2 monolayers: a computational study.

  Igor Popov;Gotthard Seifert;David Tománek

  798
  Citations

• Graphene nanostructures as tunable storage media for molecular hydrogen

  Serguei Patchkovskii;John S. Tse;Sergei N. Yurchenko;Lyuben Zhechkov

  750
  Citations

• A Self‐Consistent Charge Density‐Functional Based Tight‐Binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology

  Th. Frauenheim;G. Seifert;M. Elsterner;Z. Hajnal

  736
  Citations

• Structure and electronic properties of MoS2 nanotubes

  Gotthard Seifert;Humberto Terrones;Humberto Terrones;Mauricio Terrones;Gerd Jungnickel

  729
  Citations

• Atomistic simulations of complex materials: ground-state and excited-state properties

  Thomas Frauenheim;Gotthard Seifert;Marcus Elstner;Thomas Niehaus

  701
  Citations

• New Route for Stabilization of 1T-WS2 and MoS2 Phases

  Andrey N. Enyashin;Lena Yadgarov;Lothar Houben;Igor Popov

  539
  Citations

• Induced magnetic fields in aromatic [n]-annulenes—interpretation of NICS tensor components

  Clemence Corminboeuf;Thomas Heine;Gotthard Seifert;Paul von Ragué Schleyer

  526
  Citations

• Density functional tight binding.

  Marcus Elstner;Gotthard Seifert

  471
  Citations

• Tight-binding approach to time-dependent density-functional response theory

  Thomas A. Niehaus;S. Suhai;F. Della Sala;P. Lugli

  460
  Citations

• Momentum-space indirect interlayer excitons in transition-metal dichalcogenide van der Waals heterostructures

  Jens Kunstmann;Fabian Mooshammer;Philipp Nagler;Andrey Chaves;Andrey Chaves

  443
  Citations

• Molybdenum Carbide-Embedded Nitrogen-Doped Porous Carbon Nanosheets as Electrocatalysts for Water Splitting in Alkaline Media.

  Chenbao Lu;Diana Tranca;Jian Zhang;Fermı N Rodrı Guez Hernández;Fermı N Rodrı Guez Hernández

  403
  Citations

• Boron-nitrogen analogues of the fullerenes: electronic and structural properties

  G. Seifert;P.W. Fowler;D. Mitchell;D. Porezag

  395
  Citations

• Wafer-sized multifunctional polyimine-based two-dimensional conjugated polymers with high mechanical stiffness

  Hafeesudeen Sahabudeen;Haoyuan Qi;Bernhard Alexander Glatz;Diana Tranca

  365
  Citations

• An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding.

  Lyuben Zhechkov;Thomas Heine;Serguei Patchkovskii;Gotthard Seifert

  358
  Citations

• Electron knock-on cross section of carbon and boron nitride nanotubes

  A. Zobelli;A. Zobelli;A. Gloter;Christopher Ewels;G. Seifert

  357
  Citations

• The diffusion mechanism of an excess proton in imidazole molecule chains: first results of an ab initio molecular dynamics study

  W Münch;K.-D Kreuer;W Silvestri;J Maier

  356
  Citations

• The Induced Magnetic Field in Cyclic Molecules

  Gabriel Merino;Thomas Heine;Gotthard Seifert

  343
  Citations

• On the mechanical behavior of WS2 nanotubes under axial tension and compression.

  Ifat Kaplan-Ashiri;Sidney R. Cohen;Konstantin Gartsman;Viktoria Ivanovskaya

  319
  Citations

• Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme

  Seifert G

  314
  Citations