From a Tight-Binding Hessian to an AMBER Iron-Sulfur Site: A Rubredoxin Stress Test

Tight binding of optically innocent bisphosphonate ligands to robust Tb3+-doped HfO2 nanocrystal surfaces
Evelina Liari, David E Salazar Marcano, Elizaveta Maksimova +6
ChemRxiv29 Oct 2026PreprintLicence not statedGeneral chemistryChemRxiv
Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study
Kexin Chen, William Dawson, Aulia Sukma Hutama +4
arXiv8 Sep 2026PreprintCC BY-NC-ND 4.0Full textPhysical chemistry Condensed matterarXiv
A Parameter-Free Reference Hamiltonian for Tight-Binding Vanadium Oxides
Jun-qiang Lu
arXiv14 Oct 2026PreprintCC BY 4.0Full textPhysical chemistry Computational physicsarXiv
Uncovering Chemical Degradation Pathways in Amide-Functional Sulfur Polymers for Room-Temperature Na-S Batteries
Liwen Yang, Bercis Pektas, Samar Hajjar-Garreau +3
ChemRxiv24 Sep 2026PreprintLicence not statedGeneral chemistryChemRxiv
3D network carbon nanotube film supported FeCoNiCrMn high-entropy alloy nanoparticles for integrated adsorption and detoxification of sulfur mustard simulant
Linxiao Gou, Wenwen Chen, Dong Chen +4
RSC advances27 Oct 2026Peer-reviewedCC BY-NCFull textGeneral chemistryEurope PMC

Cite

BibTeX

@misc{das2026from,
  title = {{From a Tight-Binding Hessian to an AMBER Iron-Sulfur Site: A Rubredoxin Stress Test}},
  author = {Devashish Das and Anurag Kumar},
  howpublished = {ChemRxiv},
  year = {2026},
  month = nov,
  doi = {10.26434/chemrxiv.15011523/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011523/v1},
}

RIS

TY  - UNPB
TI  - From a Tight-Binding Hessian to an AMBER Iron-Sulfur Site: A Rubredoxin Stress Test
AU  - Devashish Das
AU  - Anurag Kumar
PY  - 2026
DA  - 2026/11/02
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15011523/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15011523/v1
ER  -

Related

Cite