1. "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Issue 22 (14th June 2015) Authors: Spura, Thomas; Elgabarty, Hossam; Kühne, Thomas D. Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 22(2015) Page Start: 14355 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. "Red Carbon": A Rediscovered Covalent Crystalline Semiconductor. Issue 40 (3rd September 2022) Authors: Odziomek, Mateusz; Giusto, Paolo; Kossmann, Janina; Tarakina, Nadezda V.; Heske, Julian; Rivadeneira, Salvador M.; Keil, Waldemar; Schmidt, Claudia; Mazzanti, Stefano; Savateev, Oleksandr; Perdigón‐Toro, Lorena; Neher, Dieter; Kühne, Thomas D.; Antonietti, Markus; López‐Salas, Nieves Journal: Advanced materials Issue: Volume 34:Issue 40(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states. (30th August 2021) Authors: Wang, Mengying; Ranjbar, Ahmad; Kühne, Thomas D.; Belosludov, Rodion V.; Kawazoe, Yoshiyuki; Liang, Yunye Journal: Carbon Issue: Volume 181(2021) Page Start: 370 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Alkali Atoms Diffusion Mechanism in CuInSe2 Explained by Kinetic Monte Carlo Simulations. Issue 6 (16th April 2019) Authors: Kormath Madam Raghupathy, Ramya; Kühne, Thomas D.; Henkelman, Graeme; Mirhosseini, Hossein Journal: Advanced theory and simulations Issue: Volume 2:Issue 6(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Analysis of sequence-defined oligomers through Advanced Polymer Chromatography™ – mass spectrometry hyphenation. Issue 58 (23rd September 2020) Authors: Berg, Marie-Theres; Mertens, Chiel; Du Prez, Filip; Kühne, Thomas D.; Herberg, Artjom; Kuckling, Dirk Journal: RSC advances Issue: Volume 10:Issue 58(2020) Page Start: 35245 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo. Issue 4 (25th January 2021) Authors: Kessler, Jan; Calcavecchia, Francesco; Kühne, Thomas D. Journal: Advanced theory and simulations Issue: Volume 4:Issue 4(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Assessing the accuracy of improved force‐matched water models derived from Ab initio molecular dynamics simulations. Issue 19 (27th May 2016) Authors: Köster, Andreas; Spura, Thomas; Rutkai, Gábor; Kessler, Jan; Wiebeler, Hendrik; Vrabec, Jadran; Kühne, Thomas D. Journal: Journal of computational chemistry Issue: Volume 37:Issue 19(2016) Page Start: 1828 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Issue 10 (20th August 2019) Authors: Walczak, Ralf; Savateev, Aleksandr; Heske, Julian; Tarakina, Nadezda V.; Sahoo, Sudhir; Epping, Jan D.; Kühne, Thomas D.; Kurpil, Bogdan; Antonietti, Markus; Oschatz, Martin Journal: Sustainable energy & fuels Issue: Volume 3:Issue 10(2019) Page Start: 2819 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Correction: "On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Issue 29 (7th August 2015) Authors: Spura, Thomas; Elgabarty, Hossam; Kühne, Thomas D. Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 29(2015) Page Start: 19673 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. (November 2020) Authors: Elizabeth, Amala; Conradi, Hauke; Sahoo, Sudhir K.; Kodalle, Tim; Kaufmann, Christian A.; Kühne, Thomas D.; Mirhosseini, Hossein; Abou-Ras, Daniel; Mönig, Harry Journal: Acta materialia Issue: Volume 200(2020) Page Start: 463 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗