Martin Kaupp

Overview

Best Publications

• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations

  Sree Ganesh Balasubramani;Guo P. Chen;Sonia Coriani;Michael Diedenhofen

  1075
  Citations

• Calculation of NMR and EPR parameters : theory and applications

  Martin Kaupp;Michael Bühl;Vladimir G. Malkin

  897
  Citations

• Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent?

  M. Kaupp;P. v. R. Schleyer;H. Stoll;H. Preuss

  827
  Citations

• A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes

  Markéta Munzarová;Martin Kaupp

  399
  Citations

• Exciton Trapping in π-Conjugated Materials: A Quantum-Chemistry-Based Protocol Applied to Perylene Bisimide Dye Aggregates

  Reinhold F. Fink;Joachim Seibt;Volker Engel;Manuel Renz

  363
  Citations

• The DFT route to NMR chemical shifts

  Michael Bühl;Martin Kaupp;Olga L. Malkina;Vladimir G. Malkin

  345
  Citations

• How Do Spin–Orbit-Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin–Spin Coupling by Density Functional Theory (DFT) Calculations on Some Iodo Compounds

  Martin Kaupp;Olga L. Malkina;Vladimir G. Malkin;Pekka Pyykkö

  321
  Citations

• Density Functional Calculations of Electronic g-Tensors Using Spin−Orbit Pseudopotentials and Mean-Field All-Electron Spin−Orbit Operators

  Olga L. Malkina;Juha Vaara;Bernd Schimmelpfennig;Markéta Munzarová

  319
  Citations

• A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac–Kohn–Sham equationa)

  Stanislav Komorovský;Michal Repiský;Olga L. Malkina;Vladimir G. Malkin

  298
  Citations

• From Bis(silylene) and Bis(germylene) Pincer-Type Nickel(II) Complexes to Isolable Intermediates of the Nickel-Catalyzed Sonogashira Cross-Coupling Reaction

  Daniel Gallego;Andreas Brück;Elisabeth Irran;Florian Meier

  268
  Citations

• The highest oxidation states of the transition metal elements

  Sebastian Riedel;Martin Kaupp

  265
  Citations

• Calculation of electronic g‐tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin‐orbit operators

  Martin Kaupp;Roman Reviakine;Olga L. Malkina;Alexei Arbuznikov

  253
  Citations

• The question of bending of the alkaline earth dihalides MX2 (M = beryllium, magnesium, calcium, strontium, barium; X = fluorine, chlorine, bromine, iodine). An ab initio pseudopotential study

  Martin Kaupp;Paul v. R. Schleyer;Hermann Stoll;Heinzwerner Preuss

  237
  Citations

• Quantum-chemical insights into mixed-valence systems: within and beyond the Robin–Day scheme

  M. Parthey;M. Kaupp

  235
  Citations

• A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds.

  Manuel Renz;Kolja Theilacker;Christoph Lambert;Martin Kaupp

  228
  Citations

• Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands.

  Christian Remenyi;Martin Kaupp

  227
  Citations

• Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes

  Markéta L. Munzarová;Pavel Kubáček;Martin Kaupp

  219
  Citations

• “Non-VSEPR” Structures and Bonding in d0 Systems

  Martin Kaupp

  213
  Citations

• Relativistic Heavy-Neighbor-Atom Effects on NMR Shifts: Concepts and Trends Across the Periodic Table

  Jan Vı́cha;Jan Novotný;Stanislav Komorovsky;Michal Straka

  198
  Citations

• Ab initio study of structures and stabilities of substituted lead compounds. Why is inorganic lead chemistry dominated by PbII but organolead chemistry by PbIV

  Martin Kaupp;Paul v. R. Schleyer

  188
  Citations

• Pseudopotential Approaches to Ca, Sr, and Ba Hydrides. Why are Some Alkaline Earth MX2 Compounds Bent?

  M. Kaupp;P. Von Rague Schleyer;H. Stoll;H. Preuss

  3
  Citations