| On the charge state of titanium in titanium dioxide D Koch, S Manzhos The Journal of Physical Chemistry Letters 8 (7), 1593-1598, 2017 | 104 | 2017 |
| Ab initio study of Li, Mg and Al insertion into rutile VO 2: fast diffusion and enhanced voltages for multivalent batteries VV Kulish, D Koch, S Manzhos Physical Chemistry Chemical Physics 19 (33), 22538-22545, 2017 | 38 | 2017 |
| Revisiting π backbonding: the influence of d orbitals on metal–CO bonds and ligand red shifts D Koch, Y Chen, P Golub, S Manzhos Physical Chemistry Chemical Physics 21 (37), 20814-20821, 2019 | 31 | 2019 |
| Aluminium and magnesium insertion in sulfur-based spinels: a first-principles study VV Kulish, D Koch, S Manzhos Physical Chemistry Chemical Physics 19 (8), 6076-6081, 2017 | 31 | 2017 |
| A first-principles study of potassium insertion in crystalline vanadium oxide phases as possible potassium-ion battery cathode materials D Koch, VV Kulish, S Manzhos MRS Communications 7 (4), 819-825, 2017 | 27 | 2017 |
| Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide D Koch, P Golub, S Manzhos Journal of Physics: Conference Series 1136 (1), 012017, 2018 | 16 | 2018 |
| The Origin of the Thermochromic Property Changes in Doped Vanadium Dioxide D Koch, M Chaker ACS Applied Materials & Interfaces 14 (20), 23928-23943, 2022 | 13 | 2022 |
| Ab initio modeling and design of vanadia-based electrode materials for post-lithium batteries D Koch, S Manzhos Journal of Physics D: Applied Physics 53 (8), 083001, 2019 | 11 | 2019 |
| Insertion of Mono-vs. Bi-vs. Trivalent Atoms in Prospective Active Electrode Materials for Electrochemical Batteries: An ab Initio Perspective VV Kulish, D Koch, S Manzhos Energies 10 (12), 2061, 2017 | 10 | 2017 |
| The role of solvent charge donation in the stabilization of metal ions in aqueous solution D Koch, S Manzhos MRS Communications 8 (3), 1139-1144, 2018 | 9 | 2018 |
| Calculation of the static and dynamical correlation energy of pseudo-one-dimensional beryllium systems via a many-body expansion D Koch, E Fertitta, B Paulus The Journal of Chemical Physics 145 (2), 2016 | 9 | 2016 |
| A Comparative First-Principles Study of Lithium, Sodium and Magnesium Insertion Energetics in Brookite Titanium Dioxide D Koch, S Manzhos MRS Advances 4 (14), 837-842, 2019 | 8 | 2019 |
| Addition to “On the Charge State of Titanium in Titanium Dioxide” D Koch, S Manzhos The Journal of Physical Chemistry Letters 8 (17), 3945-3946, 2017 | 8 | 2017 |
| Towards a multiconfigurational method of increments E Fertitta, D Koch, B Paulus, G Barcza, Ö Legeza Molecular Physics 116 (11), 1471-1482, 2018 | 7 | 2018 |
| First-Principles Study of the Calcium Insertion in Layered and Non-Layered Phases of Vanadia D Koch, S Manzhos MRS Advances 3 (60), 3507-3512, 2018 | 7 | 2018 |
| Interstitial versus substitutional metal insertion in V2O5 as post-lithium ion battery cathode: a comparative GGA/GGA + U study with localized bases D Koch, S Manzhos MRS Communications 10, 259-264, 2020 | 6 | 2020 |
| Reply to the ‘Comment on “Revisiting π backbonding: the influence of d orbitals on metal–CO bonds and ligand red shifts”’by G. Frenking and S. Pan, Phys. Chem. Chem. Phys … D Koch, Y Chen, P Golub, S Manzhos Physical Chemistry Chemical Physics 22 (9), 5380-5382, 2020 | 6 | 2020 |
| Electrochemical Performance of B‐Type Vanadium Dioxide as a Sodium‐Ion Battery Cathode: A Combined Experimental and Theoretical Study D Koch, S Petnikota, Z Yang, M Srinivasan, S Manzhos ChemElectroChem 7 (14), 3151-3159, 2020 | 5 | 2020 |
| Can doping of transition metal oxide cathode materials increase achievable voltages with multivalent metals? D Koch, S Manzhos International Journal of Quantum Chemistry, e26439, 2019 | 5 | 2019 |
| The Role of Local DFT+U Minima in the First-Principles Modeling of the Metal–Insulator Transition in Vanadium Dioxide D Koch, S Manzhos, M Chaker The Journal of Physical Chemistry A 126 (22), 3604-3611, 2022 | 3 | 2022 |
