Daniel Koch
Daniel Koch
Postdoctoral Researcher, Institut National de la Recherche Scientifique
Verified email at u.nus.edu
Title
Cited by
Cited by
Year
On the charge state of titanium in titanium dioxide
D Koch, S Manzhos
The Journal of Physical Chemistry Letters 8 (7), 1593-1598, 2017
492017
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
222017
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
222017
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
162017
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
122019
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
82019
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
82017
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), 024104, 2016
82016
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
72017
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
62019
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
62018
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
52018
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
52018
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
42019
Towards a multiconfigurational method of increments
E Fertitta, D Koch, B Paulus, G Barcza, ÷ Legeza
Molecular Physics 116 (11), 1471-1482, 2018
42018
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
22020
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 (2), 259-264, 2020
12020
The Efficacy of Fiction or More on the Charge State of Ti in TiO2 and Formal Oxidation States
D Koch, S Manzhos
arXiv preprint arXiv:1707.06851, 2017
12017
Oxygen Redox Activity in Cathodes: A Common Phenomenon Calling for Density-Based Descriptors
D Koch, S Manzhos
The Journal of Physical Chemistry C 124 (37), 19962-19968, 2020
2020
COMPUTATIONAL MODELLING OF VANADIUM OXIDES AS ELECTRODE MATERIALS FOR POST-LITHIUM BATTERIES
DM KOCH
2020
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