Theo Juncker von Buchwald

Technical University of Denmark — Denmark

Physics and Astronomy · Physical Sciences

4h-index41citations15works1.82yr avg
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Research Topics

Advanced Chemical Physics Studies(9), Spectroscopy and Quantum Chemical Studies(6), Quantum Information and Cryptography(2), Advanced Combustion Engine Technologies(2), Astrophysics and Star Formation Studies(2)

Publications15 total

The X-ray absorption spectrum of the propargyl radical, C$_3$H$_3^{\cdot}$
arXiv (Cornell University)·2026Open Access
The X-ray absorption spectrum of the propargyl radical, C$_3$H$_3^{\cdot}$
ArXiv.org·2026Open Access
Reduced Density Matrix and Cumulant Approximations of Quantum Linear Response
Journal of Chemical Theory and Computation·2026Open Access
Penguin: A Python-Based Program for Electronic Structure Calculations Based on Coupled Cluster Theory
The Journal of Physical Chemistry A·2025
Reduced density matrix and cumulant approximations of quantum linear response
ArXiv.org·2025Open Access
Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
The Journal of Chemical Physics·2025· 1 cited
Cluster perturbation theory. XI. Excitation-energy series using a variational excitation-energy function
The Journal of Chemical Physics·2025· 3 citedOpen Access
Cluster Perturbation Theory for Core Excited States and Core Ionization Potentials Using Core-Valence Separation
The Journal of Physical Chemistry A·2024· 3 cited
Cluster perturbation theory. X. A parallel implementation of Lagrangian perturbation series for the coupled cluster singles and doubles ground-state energy through fifth order
The Journal of Chemical Physics·2024· 2 citedOpen Access
Reduced Density Matrix Formulation of Quantum Linear Response
Journal of Chemical Theory and Computation·2024· 6 citedOpen Access
The x-ray absorption spectrum of the <i>tert</i>-butyl radical: An experimental and computational investigation
The Journal of Chemical Physics·2024· 3 cited
A variational reformulation of molecular properties in electronic-structure theory
Science Advances·2024· 4 citedOpen Access
CCDC 2269540: Experimental Crystal Structure Determination
The Cambridge Structural Database·2023Open Access
Exploring the impact of select anchor groups for norbornadiene/quadricyclane single-molecule switches
Journal of Materials Chemistry C·2023· 9 citedOpen Access
The effects of solvation on the back reaction and storage capabilities of solar thermal energy storage systems
Physical Chemistry Chemical Physics·2022· 10 cited

Frequent Co-authors

Andreas Erbs Hillers‐Bendtsen(9), Kurt V. Mikkelsen(9), Magnus Bukhave Johansen(8), Sonia Coriani(6), Poul J. Jørgensen(5), Jeppe Olsen(4), Karl Michael Ziems(3), Erik Rosendahl Kjellgren(3), Jacob Kongsted(3), Stefano Stranges(3), Ingo Fischer(3), Phillip Gustav Iuel Lunøe Dünweber(3), Lars Henrik Olsen(3), Shima Ghasemi(2), Luca Ornago(2), Zacharias Liasi(2), Sebastiaan van der Poel(2), Helen Hölzel(2), Zhihang Wang(2), Francoise M. Amombo Noa(2)