Hans-Joachim Werner

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 17

Top Topics

Density Functional Theory

Energy Transfer

Transition Metal

Top Venues

Journal of chemical theory and computation

The Journal of chemical physics

Physical chemistry chemical physics : PCCP

Angewandte Chemie (International ed. in English)

This page only lists publications with an associated author ORCID identifier.

Publications

Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner, Andreas Hansen
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical chemistry chemical physics : PCCP (2024)
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner, Andreas Hansen
The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations. Physical chemistry chemical physics : PCCP 26 (18) (2024)
Hans-Joachim Werner, Andreas Hansen
Accurate Calculation of Isomerization and Conformational Energies of Larger Molecules Using Explicitly Correlated Local Coupled Cluster Methods in Molpro and ORCA. Journal of chemical theory and computation (2023)
Andreas Heßelmann, Hans-Joachim Werner, Peter J Knowles
Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes. The Journal of chemical physics 157 (23) (2022)
Qianli Ma, Hans-Joachim Werner
Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12. Journal of chemical theory and computation 17 (2) (2021)
Qianli Ma, Hans-Joachim Werner
Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD. Journal of chemical theory and computation 16 (5) (2020)
Yuri Alexandre Aoto, Arne Bargholz, Daniel Kats, Hans-Joachim Werner, Andreas Köhn
Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order. Journal of chemical theory and computation 15 (4) (2019)
Christine Krause, Hans-Joachim Werner
Scalable Electron Correlation Methods. 6. Local Spin-Restricted Open-Shell Second-Order Møller-Plesset Perturbation Theory Using Pair Natural Orbitals: PNO-RMP2. Journal of chemical theory and computation 15 (2) (2019)
László von Szentpály, W H Eugen Schwarz, Hermann Stoll, Hans-Joachim Werner
Correspondence on "Core Electron Topologies in Chemical Compounds: Case Study of Carbon versus Silicon". Angewandte Chemie (International ed. in English) 58 (31) (2019)
Qianli Ma, Hans-Joachim Werner
Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]. Journal of chemical theory and computation 15 (2) (2019)
Qianli Ma, Max Schwilk, Christoph Köppl, Hans-Joachim Werner
Correction to Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12). Journal of chemical theory and computation 14 (12) (2018)
Werner Győrffy, Hans-Joachim Werner
Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12. The Journal of chemical physics 148 (11) (2018)
Werner Győrffy, Gerald Knizia, Hans-Joachim Werner
Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory. The Journal of chemical physics 147 (21) (2018)
David J Coughtrie, Robin Giereth, Daniel Kats, Hans-Joachim Werner, Andreas Köhn
Embedded Multireference Coupled Cluster Theory. Journal of chemical theory and computation 14 (2) (2018)
Qianli Ma, Hans-Joachim Werner
Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals. Journal of chemical theory and computation 14 (1) (2017)
Max Schwilk, Qianli Ma, Christoph Köppl, Hans-Joachim Werner
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD). Journal of chemical theory and computation 13 (8) (2017)
Qianli Ma, Max Schwilk, Christoph Köppl, Hans-Joachim Werner
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12). Journal of chemical theory and computation 13 (10) (2017)