Marcus Elstner

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

• The retinal conformation and its environment in rhodopsin in light of a new 2.2 A crystal structure

  Tetsuji Okada;Minoru Sugihara;Ana-Nicoleta Bondar;Ana-Nicoleta Bondar;Marcus Elstner

  1315
  Citations

• Microbial and animal rhodopsins: structures, functions, and molecular mechanisms.

  Oliver P. Ernst;David Thomas Lodowski;Marcus Elstner;Peter Hegemann

  1249
  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

• DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

  Michael Gaus;Qiang Cui;Marcus Elstner

  1196
  Citations

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

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

  1077
  Citations

• Parametrization and Benchmark of DFTB3 for Organic Molecules

  Michael Gaus;Michael Gaus;Albrecht Goez;Marcus Elstner

  1050
  Citations

• A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method

  Qiang Cui;Marcus Elstner;Efthimios Kaxiras;and Thomas Frauenheim

  721
  Citations

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

  Thomas Frauenheim;Gotthard Seifert;Marcus Elstner;Thomas Niehaus

  701
  Citations

• The SCC-DFTB method and its application to biological systems

  M. Elstner;M. Elstner

  521
  Citations

• Density functional tight binding.

  Marcus Elstner;Gotthard Seifert

  471
  Citations

• Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications

  Anders S. Christensen;Tomáš Kubař;Qiang Cui;Marcus Elstner

  464
  Citations

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

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

  460
  Citations

• Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study

  David Reha;Martin Kabelac;Filip Ryjacek;Jiri Sponer

  431
  Citations

• Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction

  Yang Yang;Haibo Yu;Darrin York;Qiang Cui

  423
  Citations

• Conversion of Channelrhodopsin into a Light-Gated Chloride Channel

  Jonas Wietek;J. Simon Wiegert;Nona Adeishvili;Franziska Schneider

  422
  Citations

• Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace‐Ala‐Nme and Ace‐Gly‐Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

  Hao Hu;Marcus Elstner;Jan Hermans

  387
  Citations

• Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications.

  Michael Gaus;Xiya Lu;Marcus Elstner;Qiang Cui

  386
  Citations

• Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes.

  Demian Riccardi;Patricia Schaefer;Yang Yang;Haibo Yu

  345
  Citations

• Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems.

  Maximilian Kubillus;Tomáš Kubař;Michael Gaus;Jan Řezáč

  309
  Citations

• Calculating absorption shifts for retinal proteins: Computational challenges

  Wanko M;Hoffmann M;Strodel P;Koslowski A

  297
  Citations