Martin Kaupp

Martin Kaupp publication distribution in Chemistry in 2026

The chart shows the distribution of publications by all Research.com ranked scientists in the field of Chemistry in 2026. The highlighted bar marks where Martin Kaupp sits on this spectrum.

Martin Kaupp D-index placement in Chemistry in 2026

The chart shows the D-index (discipline H-index) distribution of Chemistry scientists ranked by Research.com in 2026. The highlighted bar marks where Martin Kaupp sits on this spectrum.

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