| Engineering the magnetic coupling and anisotropy at the molecule–magnetic surface interface in molecular spintronic devices VE Campbell, M Tonelli, I Cimatti, JB Moussy, L Tortech, YJ Dappe, ... Nature Communications 7 (1), 13646, 2016 | 69 | 2016 |
| Planar three-coordinate iron sulfide in a synthetic [4Fe-3S] cluster with biomimetic reactivity DE DeRosha, VG Chilkuri, C Van Stappen, E Bill, BQ Mercado, S DeBeer, ... Nature chemistry 11 (11), 1019-1025, 2019 | 48 | 2019 |
| Comparison of many‐particle representations for selected‐CI I: A tree based approach VG Chilkuri, F Neese Journal of Computational Chemistry 42 (14), 982-1005, 2021 | 40 | 2021 |
| Comparison of many-particle representations for selected configuration interaction: II. Numerical benchmark calculations VG Chilkuri, F Neese Journal of Chemical Theory and Computation 17 (5), 2868-2885, 2021 | 27 | 2021 |
| Probing the valence electronic structure of low-spin ferrous and ferric complexes using 2p3d resonant inelastic X-ray scattering (RIXS) AW Hahn, BE Van Kuiken, VG Chilkuri, N Levin, E Bill, T Weyhermüller, ... Inorganic Chemistry 57 (15), 9515-9530, 2018 | 27 | 2018 |
| Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers VG Chilkuri, S DeBeer, F Neese Inorganic Chemistry 59 (2), 984-995, 2019 | 25 | 2019 |
| Revisiting the electronic structure of FeS monomers using ab Initio ligand field theory and the angular overlap model VG Chilkuri, S DeBeer, F Neese Inorganic chemistry 56 (17), 10418-10436, 2017 | 19 | 2017 |
| Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis N Spiller, VG Chilkuri, S DeBeer, F Neese European Journal of Inorganic Chemistry 2020 (15-16), 1525-1538, 2020 | 14 | 2020 |
| The electronic structure of short carbon nanotubes: the effects of correlation VG Chilkuri, S Evangelisti, T Leininger, A Monari Advances in Condensed Matter Physics 2015, 2015 | 10 | 2015 |
| TREXIO: A file format and library for quantum chemistry E Posenitskiy, VG Chilkuri, A Ammar, M Hapka, K Pernal, R Shinde, ... The Journal of chemical physics 158 (17), 2023 | 9 | 2023 |
| In search of organic compounds presenting a double exchange phenomenon V Gopal Chilkuri, G Trinquier, N Ben Amor, JP Malrieu, N Guihéry Journal of Chemical Theory and Computation 9 (11), 4805-4815, 2013 | 7 | 2013 |
| Spin-adapted selected configuration interaction in a determinant basis VG Chilkuri, T Applencourt, K Gasperich, PF Loos, A Scemama Advances in Quantum Chemistry 83, 65-81, 2021 | 5 | 2021 |
| CASSCF Calculations in ORCA (4.2): A tutorial Introduction D Aravena, M Atanasov, VG Chilkuri, Y Guo, J Jung, D Maganas, ... Available at the following: https://orcaforum. kofo. mpg. de/app. php/dlext, 2019 | 5 | 2019 |
| When a single hole aligns several spins: Double exchange in organic systems G Trinquier, VG Chilkuri, JP Malrieu The Journal of Chemical Physics 140 (20), 2014 | 5 | 2014 |
| 4 Effective Hamiltonians in Chemistry F Neese, L Lang, VG Chilkuri | 3 | 2020 |
| High-Spin chains and crowns from double-exchange mechanism VG Chilkuri, N Suaud, N Guihéry Crystals 6 (4), 39, 2016 | 3 | 2016 |
| Spectroscopy of End-On Copper (II) Superoxido Complexes: A Wave Function-Based Analysis L Chaussy, VG Chilkuri, S Humbel, P Nava Inorganic Chemistry, 2024 | | 2024 |
| Discussion of the electronic structure of Iron-Sulfur molecules: ab initio study and model Hamiltonians VG Chilkuri, F Neese Warsaw, Poland, 22, 2023 | | 2023 |
| Diffusion Monte Carlo using domains in configuration space R Assaraf, E Giner, VG Chilkuri, PF Loos, A Scemama, M Caffarel Physical Review B 107 (3), 035130, 2023 | | 2023 |
| Spin-adapted selected configuration interaction in a determinant basis V Gopal Chilkuri, T Applencourt, K Gasperich, PF Loos, A Scemama arXiv e-prints, arXiv: 1812.06902, 2018 | | 2018 |
Nicolas SuaudLaboratoire de Chimie et Physique Quantiques, UMR5626, Université Toulouse 3Verified email at irsamc.ups-tlse.fr
