Thomas Frauenheim

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

• Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment

  Marcus Elstner;Pavel Hobza;Thomas Frauenheim;Sándor Suhai

  1249
  Citations

• Phosphorene as a Superior Gas Sensor: Selective Adsorption and Distinct I-V Response.

  Liangzhi Kou;Thomas Frauenheim;Changfeng Chen

  1083
  Citations

• DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

  B. Hourahine;B. Aradi;V. Blum;F. Bonafé

  1077
  Citations

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

  G. Seifert;D. Porezag;Th. Frauenheim

  934
  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

• Oscillatory crossover from two-dimensional to three-dimensional topological insulators

  Chao Xing Liu;Chao Xing Liu;Haijun Zhang;Binghai Yan;Xiao Liang Qi

  642
  Citations

• Heterogeneous‐Interface‐Enhanced Adsorption of Organic and Hydroxyl for Biomass Electrooxidation

  Unknown

  495
  Citations

• Accurate defect levels obtained from the HSE06 range-separated hybrid functional

  Peter Deák;Bálint Aradi;Thomas Frauenheim;Erik Janzén

  438
  Citations

• Two-dimensional Cu2Si monolayer with planar hexacoordinate copper and silicon bonding.

  Li Ming Yang;Vladimir Bačić;Ivan A. Popov;Alexander I. Boldyrev

  435
  Citations

• Theory of Threading Edge and Screw Dislocations in GaN

  J. Elsner;R. Jones;P. K. Sitch;V. D. Porezag

  399
  Citations

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

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

  395
  Citations

• DEEP ACCEPTORS TRAPPED AT THREADING-EDGE DISLOCATIONS IN GAN

  J Elsner;J Elsner;R Jones;M I Heggie;P K Sitch

  389
  Citations

• Non-Markovian quantum processes: Complete framework and efficient characterization

  Felix A. Pollock;César Rodríguez-Rosario;Thomas Frauenheim;Mauro Paternostro

  371
  Citations

• Hydrogen adsorption and storage in carbon nanotubes

  Seung Mi Lee;Ki Soo Park;Young Chul Choi;Young Soo Park

  360
  Citations

• High-Throughput Screening of Synergistic Transition Metal Dual-Atom Catalysts for Efficient Nitrogen Fixation.

  Xingshuai Lv;Wei Wei;Baibiao Huang;Ying Dai

  341
  Citations

• Tight-binding molecular-dynamics simulation of impurities in ultrananocrystalline diamond grain boundaries

  Peter Zapol;Michael Sternberg;Larry A. Curtiss;Thomas Frauenheim

  338
  Citations

• A hydrogen storage mechanism in single-walled carbon nanotubes.

  Seung Mi Lee;Kay Hyeok An;Young Hee Lee;Gotthard Seifert

  307
  Citations

• Stability and electronic structure of GaN nanotubes from density-functional calculations

  Seung Mi Lee;Young Hee Lee;Yong Gyoo Hwang;J. Elsner

  304
  Citations

• Calculating absorption shifts for retinal proteins: Computational challenges

  Wanko M;Hoffmann M;Strodel P;Koslowski A

  297
  Citations