1. Analysis of environment response effects on excitation energies within subsystem‐based time‐dependent density‐functional theory. Issue 21 (1st April 2020) Authors: Scholz, Linus; Tölle, Johannes; Neugebauer, Johannes Other Names: Wasserman Adam guestEditor.; Pavanello Michele guestEditor. Journal: International journal of quantum chemistry Issue: Volume 120:Issue 21(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Analytical gradients for excitation energies from frozen-density embedding. Issue 31 (21st March 2016) Authors: Kovyrshin, Arseny; Neugebauer, Johannes Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 31(2016) Page Start: 20955 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Analytical gradients for subsystem density functional theory within the slater‐function‐based amsterdam density functional program. Issue 4 (2nd December 2016) Authors: Schlüns, Danny; Franchini, Mirko; Götz, Andreas W.; Neugebauer, Johannes; Jacob, Christoph R.; Visscher, Lucas Journal: Journal of computational chemistry Issue: Volume 38:Issue 4(2017) Page Start: 238 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts. Issue 46 (19th November 2018) Authors: Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut Journal: Physical chemistry chemical physics Issue: Volume 20:Issue 46(2018) Page Start: 28979 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Aryl Triflates in On‐Surface Chemistry. Issue 70 (9th November 2020) Authors: Ren, Jindong; Klaasen, Henning; Witteler, Melanie C.; Viergutz, Lena; Neugebauer, Johannes; Gao, Hong‐Ying; Studer, Armido; Fuchs, Harald Journal: Chemistry Issue: Volume 26:Issue 70(2020) Page Start: 16727 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Azo bond formation on metal surfaces. Issue 3 (11th December 2020) Authors: Meng, Xiangzhi; Klaasen, Henning; Viergutz, Lena; Schulze Lammers, Bertram; Witteler, Melanie C.; Mönig, Harry; Amirjalayer, Saeed; Liu, Lacheng; Neugebauer, Johannes; Gao, Hong‐Ying; Studer, Armido; Fuchs, Harald Journal: Angewandte Chemie international edition Issue: Volume 60:Issue 3(2021) Page Start: 1458 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Azobindungsbildung auf Metalloberflächen. (14th December 2020) Authors: Meng, Xiangzhi; Klaasen, Henning; Viergutz, Lena; Schulze Lammers, Bertram; Witteler, Melanie C.; Mönig, Harry; Amirjalayer, Saeed; Liu, Lacheng; Neugebauer, Johannes; Gao, Hong‐Ying; Studer, Armido; Fuchs, Harald Journal: Angewandte Chemie Issue: Volume 133:Number 3(2021) Page Start: 1478 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Black-box determination of temperature-dependent susceptibilities for crystalline organic radicals with complex magnetic topologies. Issue 40 (3rd October 2016) Authors: Dresselhaus, Thomas; Eusterwiemann, Steffen; Matuschek, David R.; Daniliuc, Constantin G.; Janka, Oliver; Pöttgen, Rainer; Studer, Armido; Neugebauer, Johannes Journal: Physical chemistry chemical physics Issue: Volume 18:Issue 40(2016) Page Start: 28262 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Calculation of Complex Bio‐ and Organic Systems: From Ground‐State Reactivity and Spectroscopy to Excited‐State Dynamics. Issue 15 (20th October 2014) Authors: Dreuw, Andreas; Beran, Gregory J. O.; Neugebauer, Johannes Journal: Chemphyschem Issue: Volume 15:Issue 15(2014) Page Start: 3139 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Challenges for large scale simulation: general discussion. (23rd November 2020) Authors: Brandenburg, Jan Gerit; Burke, Kieron; Civalleri, Bartolomeo; Cole, Daniel J.; Csányi, Gábor; David, Grégoire; Gidopoulos, Nikitas I.; Gowland, Duncan; Helgaker, Trygve; Herbst, Michael F.; Hourahine, Ben; Irons, Tom J. P.; Jacob, Christoph R.; Loos, Pierre-François; Mehta, Nisha; Mulay, Manasi R... Journal: Faraday discussions Issue: Volume 224(2020) Page Start: 309 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗