Martin Kaupp

TURBOMOLE: Modular program suite for <i>ab initio</i> quantum-chemical and condensed-matter simulations

Sree Ganesh Balasubramani, Guo P. Chen, Sonia Coriani et al. · The Journal of Chemical Physics · 2020 · 1.1K citations · Full text

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

Martin Kaupp, Paul von Ragué Schleyer, Hermann Stoll · The Journal of Chemical Physics · 1991 · 604 citations

Engineering, Theoretical Inorganic Chemistry, Solid-state Chemistry +20

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 et al. · Chemistry - A European Journal · 1998 · 343 citations

Engineering, Spin Systems, Spin Textures +20

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

Reinhold F. Fink, Joachim Seibt, Volker Engel et al. · Journal of the American Chemical Society · 2008 · 314 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 · The Journal of Physical Chemistry A · 1999 · 289 citations

Engineering, Theoretical Inorganic Chemistry, Magnetic Resonance +21