1. A DFT study on the standard electrode potentials of 2‐substituted imidazoles. Issue 5 (15th March 2012) Authors: Tugsuz, Tugba; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 5(2013:Mar. 05) Page Start: 715 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. A DFT‐based potential energy surface for the H 7+ cluster. Issue 5 (23rd February 2012) Authors: Barragán, Patricia; Prosmiti, Rita; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 5(2013:Mar. 05) Page Start: 651 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. A natural orbital functional based on an explicit approach of the two‐electron cumulant. Issue 5 (23rd February 2012) Authors: Piris, M.; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 5(2013:Mar. 05) Page Start: 620 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. An analysis of unsupported triple and quadruple metal–metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method. Issue 6 (17th April 2012) Authors: Ndambuki, Sylvester; Ziegler, Tom; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 6(2013:Mar. 15) Page Start: 753 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Assessing structural bonding aspects of multiband superconductors through impurity‐induced local lattice distortions: A case study on MgB2. Issue 5 (23rd February 2012) Authors: Pishtshev, Aleksandr; Klopov, Mihhail; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 5(2013:Mar. 05) Page Start: 643 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide. Issue 6 (5th April 2012) Authors: Doemer, Manuel; Guglielmi, Matteo; Athri, Prashanth; Nagornova, Natalia S.; Rizzo, Thomas R.; Boyarkin, Oleg V.; Tavernelli, Ivano; Rothlisberger, Ursula; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 6(2013:Mar. 15) Page Start: 808 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. 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) ↗
8. Comparative assessment of QSTR models based on density functional, hartree–fock, AM1, and PM3 methods for acute toxicity of aliphatic compounds toward Vibrio fischeri. Issue 6 (17th April 2012) Authors: Pandith, Altaf Hussain; Islam, Nasarul; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 6(2013:Mar. 15) Page Start: 830 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Correlation measures as benchmarks in reduced density matrix functional theory. Issue 6 (27th March 2012) Authors: Lathiotakis, N. N.; Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 6(2013:Mar. 15) Page Start: 762 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Cover Image, Volume 113, Issue 5. Issue 5 (28th January 2013) Authors: Gidopoulos, Nikitas I.; Theophilou, Andreas K. Journal: International journal of quantum chemistry Issue: Volume 113:Issue 5(2013:Mar. 05) Page Start: i Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗