Lewis structures and the bonding classification of end-on bridging dinitrogen transition metal complexes
The activation of dinitrogen by coordination to transition metal ions is a widely used and
promising approach to the utilization of Earth's most abundant nitrogen source for chemical …
promising approach to the utilization of Earth's most abundant nitrogen source for chemical …
Effects of element do** on the structure and properties of diamond-like carbon films: a review
H Sun, L Yang, H Wu, L Zhao - Lubricants, 2023 - mdpi.com
Diamond-like carbon (DLC) films with excellent anti-friction and wear resistance, can
effectively reduce the energy loss of tribosystems and the wear failure of parts, but the high …
effectively reduce the energy loss of tribosystems and the wear failure of parts, but the high …
Clarifying notes on the bonding analysis adopted by the energy decomposition analysis
We discuss the fundamental aspects of the EDA-NOCV method and address some critical
comments that have been made recently. The EDA-NOCV method unlike most other …
comments that have been made recently. The EDA-NOCV method unlike most other …
Origins of Lewis acid acceleration in nickel-catalysed C–H, C–C and C–O bond cleavage
H Gao, L Hu, Y Hu, X Lv, YB Wu, G Lu - Catalysis Science & …, 2021 - pubs.rsc.org
The current understanding of Lewis acid effects on transition metal catalysis is generally
based on the enhanced charge transfer from metal to substrate due to the formation of Lewis …
based on the enhanced charge transfer from metal to substrate due to the formation of Lewis …
Combined NMR and molecular dynamics conformational filter identifies unambiguously dynamic ensembles of Dengue protease NS2B/NS3pro
The dengue protease NS2B/NS3pro has been reported to adopt either an 'open'or a
'closed'conformation. We have developed a conformational filter that combines NMR with …
'closed'conformation. We have developed a conformational filter that combines NMR with …
The inversion of tetrahedral p-block element compounds: general trends and the relation to the second-order Jahn–Teller effect
The tetrahedron is the primary structural motif among the p-block elements and determines
the architecture of our bio-and geosphere. However, a broad understanding of the …
the architecture of our bio-and geosphere. However, a broad understanding of the …
Methyl Substitution Destabilizes Alkyl Radicals
We have quantum chemically investigated how methyl substituents affect the stability of alkyl
radicals MemH3− mC⋅ and the corresponding MemH3− mC− X bonds (X= H, CH3, OH; m …
radicals MemH3− mC⋅ and the corresponding MemH3− mC− X bonds (X= H, CH3, OH; m …
Tuning the energy gap of graphene quantum dots functionalized by OH and COOH radicals: First principle study
M Ojeda-Martínez, ANP Martínez, J El Hamdaoui… - Materials Chemistry and …, 2024 - Elsevier
In this work, we performed theoretical calculations based on density functional theory for
graphene quantum dots considering three different sizes. We consider graphene quantum …
graphene quantum dots considering three different sizes. We consider graphene quantum …
Delta variant with P681R critical mutation revealed by ultra-large atomic-scale ab initio simulation: Implications for the fundamentals of biomolecular interactions
The SARS-CoV-2 Delta variant is emerging as a globally dominant strain. Its rapid spread
and high infection rate are attributed to a mutation in the spike protein of SARS-CoV-2 …
and high infection rate are attributed to a mutation in the spike protein of SARS-CoV-2 …
C− X Bond Activation by Palladium: Steric Shielding versus Steric Attraction
The C− X bond activation (X= H, C) of a series of substituted C (n°)− H and C (n°)− C (m°)
bonds with C (n°) and C (m°)= H3C−(methyl, 0°), CH3H2C−(primary, 1°),(CH3) …
bonds with C (n°) and C (m°)= H3C−(methyl, 0°), CH3H2C−(primary, 1°),(CH3) …