09, revision a.2 (Gaussian inc)
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Gaussian inc
09, revision a.2
09, Revision A.2, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/09%2C+revision+a%2E2/09++revision+a+1/pm39110602__ol4c02572_si_001-102-11-13
Average 90 stars, based on 1 article reviews
09, Revision A.2, supplied by Gaussian inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/09%2C+revision+a%2E2/09++revision+a+1/pm39110602__ol4c02572_si_001-102-11-13
Average 90 stars, based on 1 article reviews
09, revision a.2 - by Bioz Stars,
2026-11
90/100 stars
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other:Article Title: Tröger's Base-Embedded Pillararenes─Macrocycles with Both Fixed and Conformational Chirality. Article Snippet: B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Article Title: Database of Nuclear Independent Chemical Shifts (NICS) versus NICS ZZ of Polycyclic Aromatic Hydrocarbons (PAHs). Article Snippet: In the present contribution we have developed a database, called FAR-database, where the acronym FAR stands for Fused Aromatic Rings, which presents the results of nuclear independent chemical shifts calculations, NICS(0), NICS(1), NICS(0)ZZ, and NICS(1)ZZ, of 660 neutral benzenoid-PAHs and cyclopenta-fused PAHs.. The FAR-database provides NICS data of aromaticity of PAHs that could be used in data science and machine learning.. In the best of our knowledge no such database is available in the literature. Article Title: Ethene Conversion at a Zeolite‐Supported Ir(I) Complex. A Computational Perspective on a Single‐Site Catalyst System Article Snippet: Fox, Gaussian 09, Article Title: Water-Soluble Cellulose As a New Class of Green CH<sub>4</sub> Hydrate Inhibitors: Insights from Experiments and Molecular Dynamics Simulations Article Snippet: Cellulose is a cheap, ecofriendly, and abundant organic polymer.. In this study, physically or chemically modified microcrystalline cellulose (MCC) was evaluated as a kinetic hydrate inhibitor (KHI) for CH4 hydrates using experimental and computational methods.. To overcome the strong hydrophobicity of MCC, high-pressure homogenized cellulose (HPHC) was prepared by dispersing MCC homogeneously in water, and surface-modified ionic cellulose (SMIC) was obtained by attaching an ionic liquid (1,3-dimethylimidazolium methylphosphite, [DMIM][MP]) to the surface of MCC. Article Title: Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point Charges. Article Snippet: In force-field methods, the usage of off-center point charges, also called extra points (EPs), is a common strategy to tackle the anisotropy of the electrostatic potential of covalently bonded halogens (X), thus allowing the description of halogen bonds (XBs) at the molecular mechanics/molecular dynamics (MM/MD) level.. Diverse EP implementations exist in the literature differing on the charge sets and/or the X−EP distances.. Poisson−Boltzmann and surface area (PBSA) calculations can be used to obtain solvation free energies (ΔGsolv) of small molecules, often to compute binding free energies (ΔGbind) at the MM-PBSA level. Article Title: Photochemistry of phosphenic chloride (ClPO 2 ): isomerization with chlorine metaphosphite (ClOPO) and reduction by carbon monoxide. Article Snippet: Phosphenic chloride (ClPO2) is an elusive congener of nitryl chloride (ClNO2).. By high-vacuum flash pyrolysis of 2-chloro-1,3,2-dioxaphospholane in the gas phase, ClPO2 has been efficiently generated and subsequently isolated in cryogenic N2, Ar, and CO matrices (10 K) for a first time study on its photochemistry.. Upon 193 nm laser irradiation, ClPO2 isomerizes to the novel chlorine metaphosphite (ClOPO) by initial cleavage of the Cl–P bond (Cl + PO2) with subsequent Cl–O bond formation inside the N2 and Ar matrix cages. Functional Assay:Article Title: N-H Bond Activation Catalyzed by an Anderson-Type Polyoxometalate-Based Compound: Key Role of Transition-Metal Heteroatom. Article Snippet: Polyoxometalates (POMs) have a broad array of applied platforms with well-characterized catalysis to achieve N−H bond activation.. Herein, the m e c h a n i s m o f t h e A n d e r s o n t y p e P OM b a s e d c a t a l y s t [FeI I Mo6O18{(OCH2)3CNH2}2] ([TrisFeI I Mo6O18] , Tris = {(OCH2)3CNH2}2) for the N−H bond activation of hydrazine (PhHNNHPh) was investigated by density functional theory calculations.. The results reveal that [TrisFeMo6O18] as the active species is responsible for the continuous abstraction of two electrons and two protons of PhHNNHPh via a proton-coupled electron transfer pathway, resulting in the activation of two N−H bonds in PhHNNHPh and thus the product PhNNPh. Article Title: Formation of Delocalized Linear M-B-M Covalent Bonds: A Combined Experimental and Theoretical Study of BM 2 (CO) 8 + (M = Co, Rh, Ir) Complexes. Article Snippet: Investigations of transition-metal boride clusters not only lead to novel structures but also provide important information about the metal−boron bonds that are critical to understanding the properties of boride materials.. The geometric structures and bonding features of heteronuclear boron-containing transition metal carbonyl cluster cations BM(CO)6 and BM2(CO)8 (M = Co, Rh, and Ir) are studied by a combination of the infrared photodissociation spectroscopy and density functional calculations at B3LYP/def2-TZVP level.. The completely coordinated BM2(CO)8 complexes are characterized as a sandwich structure composed of two staggered M(CO)4 fragments and a boron cation, featuring a D3d symmetry and Eg electronic ground state as well as metal-anchored carbonyls in an end-on manner. |