nbo version 3.1 (Gaussian inc)
90
Structured Review
Gaussian inc
nbo version 3.1
Nbo Version 3.1, 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/nbo%3B+version+3%2E1/nbo+version+3+1/pm40135769-292-7-11
Average 90 stars, based on 1 article reviews
Nbo Version 3.1, 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/nbo%3B+version+3%2E1/nbo+version+3+1/pm40135769-292-7-11
Average 90 stars, based on 1 article reviews
nbo version 3.1 - by Bioz Stars,
2026-09
90/100 stars
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other:Article Title: Gauging the Aromatic, Antiaromatic, and Nonaromatic Character of the Dications and Dianions Derived from Fused Carbocyclic and Heterocyclic Compounds<sup>ǂ</sup> Article Snippet: Dications and dianions derived from fused PAHs and heteroPAHs were investigated by means of DFT calculations.. The electronic, energetic, and structural features of the singlet and triplet electronic states of these doubly charged species were computationally determined and compared with those of the corresponding neutral parent aromatic and heteroaromatic compounds.. The aromatic, nonaromatic or antiaromatic character of the studied diions was evaluated via magnetic criteria, namely NICS and HNMR chemical shifts, and by the HOMA structural index. Article Title: Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation. Article Snippet: Glendening E, Reed A, Carpenter J, Article Title: Dual-Responsive Phosphorus-Based Fluorescent Sensors: Synthesis and Selective Metal Sensing of Pyrazolyl Phosphine Oxides. Article Snippet: Despite a wealth of previously reported frameworks for fluorescent metal sensors, there are few examples of phosphorus-based fluorophores being used in metal sensing applications.. Here, we report the synthesis and characterization of a new family of pyrazolyl phosphine oxides and their use in metal sensing applications.. The mechanism of their formation has been probed in detail with both computational and experimental studies, rationalizing the selectivity of the reaction. Article Title: Enthalpy of the Cerium (Ce) Chemi-Ionization Reaction and CeO + , CeC + , and CeCO + Bond Energies Determined by Energy-Resolved Guided Ion Beam Mass Spectrometry Experiments. Article Snippet: Cerium (Ce) oxide, carbide, and carbonyl cation bond energies and the exothermicity of the Ce chemi-ionization (CI) reaction with atomic oxygen were investigated using guidedion beam tandem mass spectrometry (GIBMS).. The kinetic energy dependent product cross sections for reactions of Ce+ with O2, CO, and CO2 and CeO+ with O2, CO, Xe, and Ar were measured using GIBMS.. For the reactions of Ce+ with O2 and CO2, CeO+ is formed through an exothermic reaction, whereas CeO+ formation is endothermic in the reaction with CO. Article Title: Computational Evaluation of Molecular Structure, Vibrational, Electronic Properties and Molecular Docking Studies of 5-(Hydroxymethyl) Pyrimidine Article Snippet: Carpenter, F. Weinhold, Article Title: Mechanistic Avenues in the Chan-Lam-Based Etherification Reaction: A Computational Exploration. Article Snippet: Ongoing advances in Cu-catalyzed aerobic oxidative coupling reactions between arylboronic esters and diverse heteroatom nucleophiles have strengthened the development of the general Chan-Lam (CL)-based reaction protocol, including C O bond formation methodologies.. In-depth mechanistic understanding of CL etherification with specific emphasis on different reaction routes and their energetics are still lacking, even though the reaction has been experimentally explored.. Here, we present a DFT-guided computational study to unravel the mechanistic pathways of CL-based etherification. Article Title: Isomerism and Solvent Interaction in Octamethyl Calix[4]pyrrole Complexed with Formate. Article Snippet: Get e-Alerts B: LIQUIDS; CHEMICAL AND DYNAMICAL PROCESSES IN SOLUTION | March 26, 2025 Isomerism and Solvent Interaction in Octamethyl Calix[4]pyrrole Complexed with Formate , , and The Journal of Physical Chemistry B Cite this: J. Phys.. Chem.. B 2025, 129, 13, 3436–3442 https://doi.org/10.1021/acs.jpcb.5c00393 Copyright © 2025 American Chemical Society Request reuse permissions Cite Share Jump to Lane M. Terry Madison M. Foreman J. Mathias Weber* Open PDF Supporting Information (2) Article Views 114 Altmetric 7 Citations Learn about these metrics Published March 26, 2025 5/29/25, 4:11 PM Isomerism and Solvent Interaction in Octamethyl Calix[4]pyrrole Complexed with Formate | The Journal of Physical Chemistry B https://pubs.acs.org/doi/10.1021/acs.jpcb.5c00393 2/20 We investigate the binding motifs of host–guest complexes of the anion receptor octamethyl calix[4]pyrrole (omC4P) with the formate anion using cryogenic ion vibrational spectroscopy in concert with density functional theory. Article Title: Exploring the Structural Attributes of Yoda1 for the Development of New-Generation Piezo1 Agonist Yaddle1 as a Vaccine Adjuvant Targeting Optimal T Cell Activation Article Snippet: |