1. [OsF6]x−: Molecular Models for Spin‐Orbit Entangled Phenomena. Issue 47 (27th July 2017) Authors: Pedersen, Kasper S.; Woodruff, Daniel N.; Singh, Saurabh Kumar; Tressaud, Alain; Durand, Etienne; Atanasov, Mihail; Perlepe, Panagiota; Ollefs, Katharina; Wilhelm, Fabrice; Mathonière, Corine; Neese, Frank; Rogalev, Andrei; Bendix, Jesper; Clérac, Rodolphe Journal: Chemistry Issue: Volume 23:Issue 47(2017) Page Start: 11244 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. (17th October 2020) Authors: Auer, Alexander A.; Tran, Van Anh; Sharma, Bikramjit; Stoychev, Georgi L.; Marx, Dominik; Neese, Frank Journal: Molecular physics Issue: Volume 118:Number 19/20(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVOx. Issue 9 (19th July 2017) Authors: Kubas, Adam; Noak, Johannes; Trunschke, Annette; Schlögl, Robert; Neese, Frank; Maganas, Dimitrios Journal: Chemical science Issue: Volume 8:Issue 9(2017) Page Start: 6338 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. A five-coordinate Mn(iv) intermediate in biological water oxidation: spectroscopic signature and a pivot mechanism for water binding. Issue 1 (1st December 2015) Authors: Retegan, Marius; Krewald, Vera; Mamedov, Fikret; Neese, Frank; Lubitz, Wolfgang; Cox, Nicholas; Pantazis, Dimitrios A. Journal: Chemical science Issue: Volume 7:Issue 1(2016:Jan.) Page Start: 72 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function. Issue 14 (23rd February 2019) Authors: Kollmar, Christian; Sivalingam, Kantharuban; Helmich‐Paris, Benjamin; Angeli, Celestino; Neese, Frank Journal: Journal of computational chemistry Issue: Volume 40:Issue 14(2019) Page Start: 1463 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. A perturbative approach to multireference equation-of-motion coupled cluster. (17th November 2021) Authors: Lechner, Marvin H.; Izsák, Róbert; Nooijen, Marcel; Neese, Frank Journal: Molecular physics Issue: Volume 119:Number 21/22(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Issue 21 (13th June 2017) Authors: Krupička, Martin; Sivalingam, Kantharuban; Huntington, Lee; Auer, Alexander A.; Neese, Frank Journal: Journal of computational chemistry Issue: Volume 38:Issue 21(2017) Page Start: 1853 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistry. (11th April 2016) Authors: Maganas, Dimitrios; Trunschke, Annette; Schlögl, Robert; Neese, Frank Journal: Faraday discussions Issue: Volume 188(2016) Page Start: 181 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Abbau von Nitridoeisen(V)‐Komplexen durch N‐N‐Kupplung in Lösung: spektroskopische und theoretische Analyse1. (18th May 2014) Authors: Krahe, Oliver; Bill, Eckhard; Neese, Frank Journal: Angewandte Chemie Issue: Volume 126:Number 33(2014) Page Start: 8872 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Accelerating the coupled-cluster singles and doubles method using the chain-of-sphere approximation. (3rd June 2018) Authors: Dutta, Achintya Kumar; Neese, Frank; Izsák, Róbert Journal: Molecular physics Issue: Volume 116:Number 11(2018) Page Start: 1428 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗