Suchergebnisse - "Bonding analysis"

Bonding analysis of ultrasonic welded multi-wire joints with additional root gaps

Autoren: Abbas, Zeshan Zhao, Lun Jiaqi, Zeng et al.

Quelle: Alexandria Engineering Journal. 116:20-34

Schlagwörter: Forming quality and failure mode, Multi-wire harness, Root gaps, Surface micro-topography, Ultrasonic welding, Brinell Hardness, Cable jointing, Fracture mechanics, Metal castings, Microhardness, Ultrasonic machine tools, Welds, Bonding analysis, Forming quality, Maximum hardness, Micro topography, Root gap, Ultrasonic weldings, Wire harness

Dateibeschreibung: electronic

Zugangs-URL: https://urn.kb.se/resolve?urn=urn:nbn:se:bth-27353
https://doi.org/10.1016/j.aej.2024.12.082

The Missing Link in the Monogermanide Series: YbGe

Autoren: Julia‐Maria Hübner Riccardo Freccero Yurii Prots et al.

Quelle: Chemistry

Schlagwörter: bonding analysis, crystal structure determination, germanium, High pressure, solid state chemistry, ytterbium, Research Article

Dateibeschreibung: application/pdf

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/39761159

Substituent Effects on Sulfur Phenolate Exchange Reactions : Reactivity and Bonding Analysis

Autoren: Krishna, Akash Besalú-Sala, Pau Bickelhaupt, F.M. et al.

Quelle: Chemistry - A European Journal 31 (2025) 62 ; ISSN: 0947-6539

Schlagwörter: bonding analysis, click reactions, density functional theory calculations, sufex, suphenex

Dateibeschreibung: application/pdf

Relation: https://edepot.wur.nl/703289

Verfügbarkeit: https://research.wur.nl/en/publications/substituent-effects-on-sulfur-phenolate-exchange-reactions-reacti
https://doi.org/10.1002/chem.202502673
https://edepot.wur.nl/703289

Ge 5 Clusters in the Trivalent Rare-Earth Compound Sm 3 Ge 5

Autoren: Julia-Maria Hübner Riccardo Freccero Wilder Carrillo-Cabrera et al.

Schlagwörter: Biochemistry, Medicine, Marine Biology, Plant Biology, Space Science, Astronomical and Space Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, ray diffraction data, polar covalent interactions, pentagermanide cluster composed, magnetization measurements indicate, atomic arrangement refined, electron localizability indicator, electron counting rules, complex bonding scenario, ge atoms constituting, bonded ge species, square pyramidal units, adopts two modifications, 5 , 5 , 3 , earth compound sm, pyramidal units, electron configuration, earth metal, compound sm, bonding analysis, >< sup, os <

Verfügbarkeit: https://doi.org/10.1021/acs.inorgchem.5c02417.s002
https://figshare.com/articles/journal_contribution/Ge_sub_5_sub_Clusters_in_the_Trivalent_Rare-Earth_Compound_Sm_sub_3_sub_Ge_sub_5_sub_/30120033

Local Structure and Dynamics of Hydration Water in Amyloid‑β Aggregation and Caffeine-Mediated Inhibition

Autoren: Sayan Karmakar Parbati Biswas

Schlagwörter: Biophysics, Biochemistry, Cell Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, umbrella sampling method, tetrahedral order parameter, hydrogen bonding analysis, accessible surface area, water molecules within, relatively unexplored role, hydration water molecules, inhibitor caffeine via, water molecules, hydration water, water compared, hydration structure, hydration shell, hydration environment, survival probability, study highlights, study explores, slower around, results demonstrate, ordered around, mediated inhibition, local structure, less exposed, alzheimer ’, ad )

Verfügbarkeit: https://doi.org/10.1021/acs.jpcb.5c02934.s001
https://figshare.com/articles/journal_contribution/Local_Structure_and_Dynamics_of_Hydration_Water_in_Amyloid_Aggregation_and_Caffeine-Mediated_Inhibition/29951588

Investigating the Effects of pH and Temperature on the Properties of Lysozyme–Polyacrylic Acid Complexes via Molecular Simulations

Autoren: Sisem Ektirici Vagelis Harmandaris Anastassia N. Rissanou

Schlagwörter: Biophysics, Biochemistry, Medicine, Cancer, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, offering valuable insights, increased electrostatic repulsion, identified key residues, environmental factors shape, based delivery systems, association rate calculations, hydrogen bonding analysis, greater conformational expansion, lower ph levels, higher ph leads, controlling molecular interactions, lyz – paa, structural analysis, fluctuating interactions, conformational adaptability, molecular rearrangements, molecular level, temperature leads, results reveal, pronounced effect, polymers interact, paa interaction, interaction network

Relation: https://figshare.com/articles/journal_contribution/Investigating_the_Effects_of_pH_and_Temperature_on_the_Properties_of_Lysozyme_Polyacrylic_Acid_Complexes_via_Molecular_Simulations/29738998

Verfügbarkeit: https://doi.org/10.1021/acsomega.5c03767.s001
https://figshare.com/articles/journal_contribution/Investigating_the_Effects_of_pH_and_Temperature_on_the_Properties_of_Lysozyme_Polyacrylic_Acid_Complexes_via_Molecular_Simulations/29738998

Chemical bonding in N 2 O and N 3 H*

Autoren: Xing Yang Tianqi Wang Jiayi Chen et al.

Schlagwörter: Biophysics, Biochemistry, Cell Biology, Genetics, Pharmacology, Biotechnology, Immunology, Cancer, Computational Biology, Chemical Sciences not elsewhere classified, Bonding analysis, dative bonding, EDA-NOCV calculations, nitrous oxide, hydrazoic acid

Relation: https://figshare.com/articles/journal_contribution/Chemical_bonding_in_N_sub_2_sub_O_and_N_sub_3_sub_H_/29616916

Verfügbarkeit: https://doi.org/10.6084/m9.figshare.29616916.v1
https://figshare.com/articles/journal_contribution/Chemical_bonding_in_N_sub_2_sub_O_and_N_sub_3_sub_H_/29616916

Revealing the Kinetic-Driven Oxygen Reduction Reaction Using Grand Canonical Ensemble Modeling

Autoren: Shibin Wang Jinchang Guo

Schlagwörter: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Cancer, Infectious Diseases, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, pourbaix diagrams demonstrating, oxygen reduction reaction, electronic structure analysis, crucial electrochemical reactions, cathodic negative potential, bonding analysis reveals, applied potential considerations, applied potential conditions, 89 ev lower, additional h chemisorption, 7 , 2 , selectivity remains elusive, bond primarily arises, 2 , 75 – 0, 0 – 14, 0 , 1 , h intermediate transformation, 1

Verfügbarkeit: https://doi.org/10.1021/acs.jpcc.5c01724.s001
https://figshare.com/articles/journal_contribution/Revealing_the_Kinetic-Driven_Oxygen_Reduction_Reaction_Using_Grand_Canonical_Ensemble_Modeling/29197479

Vibrationally Resolved Photoelectron Spectroscopy and Quantum Chemical Calculations of InC n – ( n = 3–10) Clusters

Autoren: Zhao-Ou Gao Zhen-Chao Long Hong-Guang Xu et al.

Schlagwörter: Biophysics, Biochemistry, Cell Biology, Biotechnology, Cancer, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, vertical detachment energies, measured using size, bonding analysis reveals, odd carbon numbers, quantum chemical calculations, 3 – 10, one carbon atom, indium atom located, – c bond, symmetric linear structures, 10 , indium atom, carbon chain, linear structure, accuracy calculations, n <, c <, sub ><, ring structure, monovalent nature, covalent character

Relation: https://figshare.com/articles/journal_contribution/Vibrationally_Resolved_Photoelectron_Spectroscopy_and_Quantum_Chemical_Calculations_of_InC_sub_i_n_i_sub_sup_sup_i_n_i_3_10_Clusters/28904069

Verfügbarkeit: https://doi.org/10.1021/acs.jpca.5c00496.s001
https://figshare.com/articles/journal_contribution/Vibrationally_Resolved_Photoelectron_Spectroscopy_and_Quantum_Chemical_Calculations_of_InC_sub_i_n_i_sub_sup_sup_i_n_i_3_10_Clusters/28904069

Understanding chemistry with thesymmetry‐decomposed Voronoideformation density charge analysis

Autoren: Celine Nieuwland Pascal Vermeeren F. Matthias Bickelhaupt et al.

Quelle: Journal of Computational Chemistry, 44, 27, pp. 2108-2119

Schlagwörter: bonding analysis, symmetry decomposition, atomic charges, Voronoi deformation density, Theoretical Chemistry, charge analysis

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/37403918
https://hdl.handle.net/https://repository.ubn.ru.nl/handle/2066/297278
https://doi.org/10.1002/jcc.27184
https://hdl.handle.net/1871.1/b29f27b0-3ba9-4ec8-ae99-93eba58ad2de
https://research.vu.nl/en/publications/b29f27b0-3ba9-4ec8-ae99-93eba58ad2de
https://doi.org/10.1002/jcc.27184
https://repository.ubn.ru.nl/handle/2066/297278
https://repository.ubn.ru.nl//bitstream/handle/2066/297278/297278.pdf

Exploring the Potential Energy Surface of Medium-Sized Aromatic Polycyclic Systems with Embedded Planar Tetracoordinate Carbons: A Guided Approach

Autoren: Diego Inostroza Luis Leyva-Parra Osvaldo Yañez et al.

Quelle: Chemistry, Vol 5, Iss 3, Pp 1535-1545 (2023)

Schlagwörter: DFT computations, global minima, Chemistry, silicon-carbon clusters, planar tetracoordinate carbon, aromaticity, chemical bonding analysis, QD1-999, 01 natural sciences, 0104 chemical sciences

Zugangs-URL: https://doaj.org/article/8379e50b417d49b4921777a434e28b82

Venturing Further into the Field of 2D Materials and their Laminated Parent Phases

Autoren: Helmer, Pernilla Rosén, Johanna, Professor Björk, Jonas, Senior Lecturer et al.

Weitere Verfasser: Helmer, Pernilla Rosén, Johanna, Professor Björk, Jonas, Senior Lecturer et al.

Quelle: Linköping Studies in Science and Technology. Dissertations.

Schlagwörter: Density Functional Theory, Bonding analysis, Themodynamical stability, Electronic band structure, Computational screening, Dynamical stability, Nanolaminate, MXene, 2D material, Boridene, Chemical exfoliation, Selective etching

Dateibeschreibung: electronic

Zugangs-URL: https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-201557
https://doi.org/10.3384/9789180755443

Bismuth as a Z‐Type Ligand: an Unsupported Pt−Bi Donor‐Acceptor Interaction and its Umpolung by Reaction with H2

Autoren: Johannes Schwarzmann Toni Eskelinen Sascha Reith et al.

Weitere Verfasser: Johannes Schwarzmann Toni Eskelinen Sascha Reith et al.

Quelle: Angewandte Chemie

Schlagwörter: bonding analysis, bismuth cations, heterobimetallic compounds, 01 natural sciences, Lewis acidity, relativistic effects, 0104 chemical sciences

Dateibeschreibung: application/pdf

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/38990168
https://aaltodoc.aalto.fi/handle/123456789/131325

Synthesis, Reactivity, and Bonding Analysis of a Tetracoordinated Nickel Carbene

Autoren: Pablo M. Pérez-García María L. G. Sansores-Paredes Célia Fonseca Guerra et al.

Quelle: Chemistry

Schlagwörter: bonding analysis, nickel, 0103 physical sciences, metal carbenes, metal-ligand multiple bonds, 01 natural sciences, carbene transfer, Research Article, 0104 chemical sciences

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/39206566
https://research.vu.nl/en/publications/100e61ac-13ee-45da-b2a8-f42503382a33
https://doi.org/10.1002/chem.202403211
https://hdl.handle.net/1871.1/100e61ac-13ee-45da-b2a8-f42503382a33
https://research-portal.uu.nl/en/publications/7efec12c-28e8-426a-9f20-1a5b81cacb4c
https://doi.org/10.1002/chem.202403211

Coordination of a Phosphine‐Tethered Aminoborane to Group 10 Metals

Autoren: Martine R. Tiddens Bram T. Kappé Tom J. Smak et al.

Quelle: Chemistry – A European Journal. 30

Schlagwörter: Bonding Analysis, group 10 metals, aminoboranes, Acceptor ligands, π-ligands

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/38577933

Cage‐size effects on the encapsulation of P2 by fullerenes

Autoren: Sabater, Enric Solà, Miquel Salvador, Pedro et al.

Weitere Verfasser: Sabater, Enric Solà, Miquel Salvador, Pedro et al.

Quelle: Journal of Computational Chemistry, 2023, vol. 44, núm. 3, p. 268-277
Articles publicats (D-Q)
Sabater Berzal, Enric Solà i Puig, Miquel Salvador Sedano, Pedro Andrada, Diego M. 2023 Cage-size effects on the encapsulation of P2 by fullerenes Journal of Computational Chemistry 44 3 268 277
DUGiDocs – Universitat de Girona
instname
Journal of Computational Chemistry

Schlagwörter: Models, Molecular, ddc:500, energy decomposition analysis, 01 natural sciences, Ful·lerens, endohedra, 0104 chemical sciences, bonding analysis, 0103 physical sciences, multiple bond, Thermodynamics, encapsulation, Fullerenes

Dateibeschreibung: application/pdf

Zugangs-URL: https://pubmed.ncbi.nlm.nih.gov/35546081
http://hdl.handle.net/10256/22535

A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach

Autoren: Ahlam Hussein Hassan Muhsen Abood Muhsen Al-Ibadi

Quelle: مجلة بغداد للعلوم, Vol 21, Iss 1 (2024)

Schlagwörter: Bonding analysis for the trinuclear cluster, DFT calculation, QTAIM approach, Topological properties, and Trinuclear tetrahydrido cluster, Science

Dateibeschreibung: electronic resource

Relation: https://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/7945; https://doaj.org/toc/2078-8665; https://doaj.org/toc/2411-7986

Zugangs-URL: https://doaj.org/article/079528042dbe4b8a9284fa10b0c6490f

Pentacyclic fused diborepinium ions with carbene- and carbone-mediated deep-blue to red emission

Autoren: Kimberly K. Hollister Andrew Molino VVV Le et al.

Schlagwörter: Chemical sciences, Inorganic chemistry, Physical chemistry, ions, emission, molecules, optical properties, optoelectronic applications, bonding analysis, diborepin dications, aromaticity, stability, light-emitting properties, emission profile, visible spectrum, ligands, bonding, transitions, photophysical properties

Verfügbarkeit: https://doi.org/10.26181/27049246.v1
https://figshare.com/articles/journal_contribution/Pentacyclic_fused_diborepinium_ions_with_carbene-_and_carbone-mediated_deep-blue_to_red_emission/27049246

Understanding of Co(I)-Catalyzed Hydrogenation of C=C and C=O Substrates

Autoren: Tilong Yang Fu Kit Sheong Zhenyang Lin

Quelle: Topics in Catalysis. 65:472-480

Schlagwörter: Cobalt catalyst, PIO, Hydrogenation, DFT calculations, Structure and bonding analysis, 01 natural sciences, 7. Clean energy, 0104 chemical sciences, 12. Responsible consumption

Zugangs-URL: https://repository.ust.hk/ir/Record/1783.1-112269
https://link.springer.com/article/10.1007/s11244-021-01481-6

Bonding in Barium Boryloxides, Siloxides, Phenoxides and Silazides: A Comparison with the Lighter Alkaline Earths

Autoren: Le Coz, Erwann Hammoud, Joanna Roisnel, Thierry et al.

Weitere Verfasser: Le Coz, Erwann Hammoud, Joanna Roisnel, Thierry et al.

Quelle: Chemistry – A European Journal. 27:11966-11982

Schlagwörter: Barium, [CHIM] Chemical Sciences, alkaline-earth metals, O-based ligands, Bonding analysis, DFT, 01 natural sciences, 0104 chemical sciences

Dateibeschreibung: application/pdf

Zugangs-URL: https://hal.archives-ouvertes.fr/hal-03282741/document
https://pubmed.ncbi.nlm.nih.gov/34121256
https://europepmc.org/article/MED/34121256
https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/chem.202101687
https://www.infona.pl/resource/bwmeta1.element.wiley-chem-v-27-i-46-chem202101687
https://hal.archives-ouvertes.fr/hal-03282741
https://hal.science/hal-03282741v1
https://hal.science/hal-03282741v1/document
https://doi.org/10.1002/chem.202101687