Generalized Kohn‐Sham energy decomposition analysis and its applications
P Su, Z Tang, W Wu - Wiley Interdisciplinary Reviews …, 2020 - Wiley Online Library
Energy decomposition analysis (EDA) methods bridge the gap between electronic structure
calculations and conceptual interpretations of molecular interactions. The recently …
calculations and conceptual interpretations of molecular interactions. The recently …
Recent advances on the development of NO-releasing molecules (NORMs) for biomedical applications
Nitric oxide (NO) is an important biological messenger as well as a signaling molecule that
participates in a broad range of physiological events and therapeutic applications in …
participates in a broad range of physiological events and therapeutic applications in …
Ru (II) based dual nitric oxide donors: electrochemical and photochemical reactivities and vasorelaxant effect with no cytotoxicity
CDS da Silva, KQ Ferreira, CS Meira… - Dalton …, 2023 - pubs.rsc.org
The synthesized complexes, cis-[Ru (NO)(NO2)(phen) 2](PF6) 2 (NONO2P) and cis-[Ru
(NO)(NO2)(bpy) 2](PF6) 2 (NONO2B), were characterized by using elemental analysis …
(NO)(NO2)(bpy) 2](PF6) 2 (NONO2B), were characterized by using elemental analysis …
Probing the origins of activation barriers in nitrous oxide capture reactions by analyzing Lewis acid–base pairs with dimethylxanthene-linked group-13 (P) and group …
ZF Zhang, MD Su - New Journal of Chemistry, 2024 - pubs.rsc.org
Nitrogen oxides, including nitrous oxide (N2O), are undoubtedly classified as greenhouse
gases. In this research, we conducted a theoretical investigation into the N2O capturing …
gases. In this research, we conducted a theoretical investigation into the N2O capturing …
Formation and Release of NO from Ruthenium Nitrosyl Ammine Complexes [Ru(NH3)5(NO)]2+/3+ in Aqueous Solution: A Theoretical Investigation
In this article, density functional theory in conjunction with Monte Carlo statistical mechanical
simulation was used to investigate the electronic structure, reduction potential, solvation …
simulation was used to investigate the electronic structure, reduction potential, solvation …
Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution: Free‐energy calculations by a combination of molecular …
K Kido, M Kaneko - Journal of Computational Chemistry, 2023 - Wiley Online Library
Distribution of solvent molecules near transition‐metal complex is key information to
comprehend the functionality, reactivity, and so forth. However, polarizable continuum …
comprehend the functionality, reactivity, and so forth. However, polarizable continuum …
Synthesis and crystal structure of nitrosoruthenium complexes cis-[Ru (NO) Py 2 Cl 2 (OH)] and cis-[Ru (NO) Py 2 Cl 2 (H 2 O)] Cl. Photoinduced transformations of cis …
The interaction of K2 [Ru (NO) Cl5] with an excess of pyridine followed by concentration of
the reaction solution afforded two crystalline modifications of cis-[Ru (NO) Py2Cl2 (OH)](1a …
the reaction solution afforded two crystalline modifications of cis-[Ru (NO) Py2Cl2 (OH)](1a …
Ligand Electrochemical Parameter Approach to Molecular Design. σ-Donation, π-Back Donation, and Other Metrics in Ruthenium (II) Dinitrogen Complexes
Using the density functional theory,[(N2) RuIIL5] n+ species are studied in silico. The
properties of the Ru–N2 bond are derived, including σ-donation, π-back donation, Ru–N …
properties of the Ru–N2 bond are derived, including σ-donation, π-back donation, Ru–N …
Advances in bonding and properties of inorganic systems from relativistic calculations in Latin America
The inclusion of relativistic effects to understand chemical structures and related properties
brings to the scientific community challenging study cases, showing the rich diversity of …
brings to the scientific community challenging study cases, showing the rich diversity of …
A DFT study of cis-[Ru (NO)(NO2) bpy (dye) 2] n+ complexes as NO donors
The synthesis and characterization of a new complex, cis-[Ru (NO)(NO 2) bpy (AO) 2](PF 6)
2, was reported, and the release of NO from ruthenium-nitrosyl complexes with dye ligands …
2, was reported, and the release of NO from ruthenium-nitrosyl complexes with dye ligands …