Computational Chemistry
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- 2021
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Mark
Quantum-refinement studies of the bidentate ligand of V‑nitrogenase and the protonation state of CO-inhibited Mo‑nitrogenase
(
- Contribution to journal › Article
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Mark
Critical evaluation of a crystal structure of nitrogenase with bound N2 ligands
(
- Contribution to journal › Article
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Mark
Impact of arginine−phosphate interactions on the reentrant condensation of disordered proteins
(
- Contribution to journal › Article
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Mark
Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
2021)(
- Thesis › Doctoral thesis (compilation)
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Mark
QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
(
- Contribution to journal › Article
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Mark
Confinement-induced fluid-fluid phase transitions in simple fluid mixtures, under bulk supra-critical conditions
(
- Contribution to journal › Article
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Mark
Structural transitions at electrodes, immersed in simple ionic liquid models
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- Contribution to journal › Article
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Mark
Photofunctionality of iron(III) N-heterocyclic carbenes and related d5 transition metal complexes
(
- Contribution to journal › Scientific review
- 2020
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Mark
Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
(
- Contribution to journal › Article
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Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article