Works matching Bond energy (Chemistry)

Results: 191

Correlation of Experimental and Calculated Reaction Enthalpies with Ligand Donor Strengths.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 28, p. 1, doi. 10.1002/chem.202300151

By:

Löffler, Julian;
Vanden Broeck, Sofie M. P.;
Cazin, Catherine S. J.;
Nolan, Steven P.;
Gessner, Viktoria H.

Publication type:

Article

Chiral Cp-Rhodium(III)-Catalyzed Asymmetric Hydroarylations of 1,1-Disubstituted Alkenes.

Published in:

Angewandte Chemie, 2014, v. 126, n. 2, p. 517, doi. 10.1002/ange.201309207

By:

Ye, Baihua;
Donets, Pavel A.;
Cramer, Nicolai

Publication type:

Article

Stereoelectronic Effect of Curved Aromatic Structures: Favoring the Unexpected endo Conformation of Benzylic-Substituted Sumanene.

Published in:

Angewandte Chemie, 2013, v. 125, n. 28, p. 7455, doi. 10.1002/ange.201303134

By:

Higashibayashi, Shuhei;
Onogi, Satoru;
Srivastava, Hemant Kumar;
Sastry, G. Narahari;
Wu, Yao ‐ Ting;
Sakurai, Hidehiro

Publication type:

Article

A Response to the Critical Comments on 'One Molecule, Two Atoms, Three Views, Four Bonds?'.

Published in:

Angewandte Chemie, 2013, v. 125, n. 23, p. 6040, doi. 10.1002/ange.201302350

By:

Danovich, David;
Shaik, Sason;
Rzepa, Henry S.;
Hoffmann, Roald

Publication type:

Article

The relationship between the bond ionicity, lattice energy, bond energy and microwave dielectric properties of LaNbO4 ceramics.

Published in:

Journal of Materials Science: Materials in Electronics, 2018, v. 29, n. 12, p. 9963, doi. 10.1007/s10854-018-9038-8

By:

Xiao, Mi;
Wei, Yanshuang;
Gu, Qingqing;
Zhang, Ping

Publication type:

Article

Effect of Ni substitution on crystal structure and microwave dielectric properties for MgZrNbO ceramics.

Published in:

Journal of Materials Science: Materials in Electronics, 2018, v. 29, n. 2, p. 985, doi. 10.1007/s10854-017-7996-x

By:

Xiao, Mi;
Lou, Jie;
Wei, Yanshuang;
Sun, Hongrui;
Li, Lei;
Zhang, Ping

Publication type:

Article

Crystal chemistry and dielectric properties of (BiZnM)(NbZn)O (M = Sr, Ca, Mn, Zn) pyrochlore oxides.

Published in:

Journal of Materials Science: Materials in Electronics, 2017, v. 28, n. 5, p. 4388, doi. 10.1007/s10854-016-6066-0

By:

Li, L.;
Zhang, S.;
Lv, X.

Publication type:

Article

Complex chemical bond theory, Raman spectra and microwave dielectric properties of low loss ceramics NdNbO-xAlO.

Published in:

Journal of Materials Science: Materials in Electronics, 2016, v. 27, n. 3, p. 2511, doi. 10.1007/s10854-015-4052-6

By:

Zhao, Yonggui;
Zhang, Ping

Publication type:

Article

Modified electrolytic manganese dioxide (MEMD) for oxygen generation in alkaline medium.

Published in:

Journal of Solid State Electrochemistry, 2015, v. 19, n. 4, p. 1133, doi. 10.1007/s10008-014-2727-1

By:

Delgado, Dario;
Minakshi, Manickam;
Senanayake, Gamini;
Kim, Dong-Jin

Publication type:

Article

The role of surface free energy in osteoblast-biomaterial interactions.

Published in:: International Materials Reviews, 2014, v. 59, n. 8, p. 417, doi. 10.1179/1743280414Y.0000000038
Publication type:: Article

Dynamic Behavior of Covalent Organic Cages.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 68, p. 17856, doi. 10.1002/chem.201802253

By:

Ono, Kosuke;
Iwasawa, Nobuharu

Publication type:

Article

Thermally Stable Gold(III) Alkene and Alkyne Complexes: Synthesis, Structures, and Assessment of the trans‐Influence on Gold–Ligand Bond Enthalpies.

Published in:

Chemistry - A European Journal, 2018, v. 24, n. 44, p. 11467, doi. 10.1002/chem.201802160

By:

Chambrier, Isabelle;
Rocchigiani, Luca;
Hughes, David L.;
Budzelaar, Peter M. H.;
Bochmann, Manfred

Publication type:

Article

The Chemical Bond in C2.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 12, p. 4100, doi. 10.1002/chem.201503762

By:

Hermann, Markus;
Frenking, Gernot

Publication type:

Article

The Bond Order of C2 from a Strictly N-Representable Natural Orbital Energy Functional Perspective.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 12, p. 4109, doi. 10.1002/chem.201504491

By:

Piris, Mario;
Lopez, Xabier;
Ugalde, Jesus M.

Publication type:

Article

C2 in a Box: Determining Its Intrinsic Bond Strength for the X1Σg+ Ground State.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 12, p. 4087, doi. 10.1002/chem.201503750

By:

Zou, Wenli;
Cremer, Dieter

Publication type:

Article

The Quadruple Bonding in C2 Reproduces the Properties of the Molecule.

Published in:

Chemistry - A European Journal, 2016, v. 22, n. 12, p. 4116, doi. 10.1002/chem.201600011

By:

Shaik, Sason;
Danovich, David;
Braida, Benoit;
Hiberty, Philippe C.

Publication type:

Article

A Ratiometric Fluorescent Probe Based on a Through-Bond Energy Transfer (TBET) System for Imaging HOCl in Living Cells.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 52, p. 19058, doi. 10.1002/chem.201503500

By:

Yan-Ru Zhang;
Ning Meng;
Jun-Ying Miao;
Bao-Xiang Zhao

Publication type:

Article

What Makes a Strong Organic Electron Donor (or Acceptor)?

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 23, p. 8578, doi. 10.1002/chem.201406597

By:

Eberle, Benjamin;
Hübner, Olaf;
Ziesak, Alexandra;
Kaifer, Elisabeth;
Himmel, Hans ‐ Jörg

Publication type:

Article

A goal-oriented adaptive procedure for the quasi-continuum method with cluster approximation.

Published in:

Computational Mechanics, 2015, v. 55, n. 4, p. 617, doi. 10.1007/s00466-015-1127-4

By:

Memarnahavandi, Arash;
Larsson, Fredrik;
Runesson, Kenneth

Publication type:

Article

Application of Size and Shape Dependent Model for Shear Modulus of Nanomaterials.

Published in:

Indian Journal of Pure & Applied Physics, 2022, v. 60, n. 11, p. 951, doi. 10.56042/ijpap.v60i11.63437

By:

Pandey, Varun;
Kumar, Munish

Publication type:

Article

CRYSTALLIZATION, KINETICS AND MEAN BOND ENERGY OF GLASSES FROM THE GeSe2-GeTe-SnTe SYSTEM.

Published in:

Journal of Chemical Technology & Metallurgy, 2017, v. 52, n. 2, p. 379

By:

Aljihmani, Lilia

Publication type:

Article

Machine learning enabling prediction of the bond dissociation enthalpy of hypervalent iodine from SMILES.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-99369-8

By:

Nakajima, Masaya;
Nemoto, Tetsuhiro

Publication type:

Article

Rupture of multiple receptor-ligand bonds: Bimodal distribution of bond rupture force.

Published in:

European Physical Journal E -- Soft Matter, 2012, v. 35, n. 9, p. 1, doi. 10.1140/epje/i2012-12094-9

By:

Gupta, V.

Publication type:

Article

Thermodynamic behaviour of two-dimensional vesicles revisited.

Published in:

European Physical Journal E -- Soft Matter, 2012, v. 35, n. 4, p. 1, doi. 10.1140/epje/i2012-12030-1

By:

Mitra, Mithun;
Menon, Gautam;
Rajesh, R.

Publication type:

Article

A theoretical study on bonding and energy aspects of and [LnL 3 · H 2 O] complexes (Ln = La, Eu, Gd, L · u; L = β-diketone, β-dithioketone, β-diphosphine oxide).

Published in:

Molecular Physics, 2012, v. 110, n. 18, p. 2239, doi. 10.1080/00268976.2012.670279

By:

Esrafili, Mehdi D.;
Alizadeh, Vahideh

Publication type:

Article

Shear Bond Strength of Repaired Composites Using Surface Treatments and Repair Materials: An In vitro Study.

Published in:

Journal of International Oral Health, 2014, v. 6, n. 6, p. 22

By:

Hemadri, M.;
Saritha, G.;
Rajasekhar, V.;
Pachlag, K Amit;
Purushotham, R.;
Reddy, Veera Kishore Kumar

Publication type:

Article

PubChem atom environments.

Published in:

Journal of Cheminformatics, 2015, v. 7, n. 1, p. 1, doi. 10.1186/s13321-015-0076-4

By:

Hähnke, Volker D.;
Bolton, Evan E.;
Bryant, Stephen H.

Publication type:

Article

Recent Advances in Diphenylmethanone Oxime Reagent Chemistry for Unsaturated Bond Bifunctionalization via Energy Transfer Catalysis.

Published in:

European Journal of Organic Chemistry, 2025, v. 28, n. 5, p. 1, doi. 10.1002/ejoc.202401186

By:

Luo, Xue‐Ling;
Luo, Di‐Jing;
Qin, Lu‐Lu;
Ye, Zhi‐Peng;
Xia, Peng‐Ju

Publication type:

Article

High‐Fidelity Dimerization of Xanthenyl Radicals and Dynamic Qualities of a Congested Ethane: Diethyl Dixanthenyl‐9,9′‐Dicarboxylate.

Published in:

European Journal of Organic Chemistry, 2022, v. 2022, n. 1, p. 1, doi. 10.1002/ejoc.202100913

By:

Hogan, David T.;
Dubrawski, Zachary;
Gelfand, Benjamin S.;
Sutherland, Todd C.

Publication type:

Article

Synthesis and Characterization of Polyacrylonitrile Copolymers With Enhanced Flame‐Retardant and Smoke‐Suppressing Properties.

Published in:

Journal of Applied Polymer Science, 2025, v. 142, n. 11, p. 1, doi. 10.1002/app.56608

By:

Dong, Xue;
Miao, Jin‐Gen;
Li, Da‐Wei;
Li, Lei;
Shen, Zhi‐Gang;
Li, Ying‐Cheng

Publication type:

Article

A novel class of human 15‐LOX‐1 inhibitors based on 3‐hydroxycoumarin.

Published in:

Chemical Biology & Drug Design, 2018, v. 91, n. 6, p. 1125, doi. 10.1111/cbdd.13174

By:

Alavi, Seyed Jamal;
Sadeghian, Hamid;
Seyedi, Seyed Mohammad;
Salimi, Alireza;
Eshghi, Hossein

Publication type:

Article

Revised Role of Selectfluor in Homogeneous Au-Catalyzed Oxidative CO Bond Formations.

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 48, p. 15833, doi. 10.1002/chem.201404277

By:

Geng, Cuihuan;
Zhu, Rongxiu;
Li, Mingxia;
Lu, Tongxiang;
Wheeler, Steven E.;
Liu, Chengbu

Publication type:

Article

The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum.

Published in:

2014

By:

Danovich, David;
Hiberty, Philippe C.;
Wu, Wei;
Rzepa, Henry S.;
Shaik, Sason

Publication type:

Other

Quantum-Chemical Analysis of System Consisting of Two CdS Quantum Dots.

Published in:

Theoretical & Experimental Chemistry, 2016, v. 52, n. 1, p. 27, doi. 10.1007/s11237-016-9446-x

By:

Pokutnyi, S.

Publication type:

Article

Investigation of correlation between impact sensitivities and bond dissociation energies in benzenoid nitro compounds.

Published in:

Journal of Structural Chemistry, 2013, v. 54, n. 3, p. 499, doi. 10.1134/S0022476613030049

By:

Li, X.;
Han, D.;
Zhang, X.

Publication type:

Article

Bond energies (Pt-NH, Pt-Cl) and proton affinity of cisplatin: A density functional theory approach.

Published in:

Journal of Structural Chemistry, 2012, v. 53, n. 3, p. 436, doi. 10.1134/S0022476612030043

By:

Juhász, M.;
Takahashi, S.;
Arulmozhiraja, S.;
Fujii, T.

Publication type:

Article

Aromatic Cross-Conjugated Hydrazones as Inhibitors of the Radical Chain Oxidation of Styrene.

Published in:

Kinetics & Catalysis, 2024, v. 65, n. 5, p. 451, doi. 10.1134/S0023158424601852

By:

Grabovskii, S. A.;
Odin, I. S.;
Golovanov, A. A.;
Antipin, A. V.;
Safiullin, R. L.

Publication type:

Article

Homodesmotic method of determining the O-H bond dissociation energies in phenols.

Published in:

Kinetics & Catalysis, 2016, v. 57, n. 2, p. 159, doi. 10.1134/S0023158416010067

By:

Khursan, S.

Publication type:

Article

Highly selective cleavage C–O ether bond of lignin model compounds over Ni/CaO–H-ZSM-5 in ethanol.

Published in:

BMC Chemistry, 2019, v. 13, n. 1, p. N.PAG, doi. 10.1186/s13065-019-0557-z

By:

Guo, J.;
Ma, Yu L.;
Yu, Jia Y.;
Gao, Yu J.;
Ma, Ning X.;
Wu, Xiao Y.

Publication type:

Article

Structure confirmation, reactivity, bacterial mutagenicity and quantification of 2,2,4-tribromo-5-hydroxycyclopent-4-ene-1,3-dione in drinking water.

Published in:

Communications Chemistry, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42004-024-01356-3

By:

Ciccarelli, Davide;
Lancaster, Ben M. J.;
Braddock, D. Christopher;
Calvaresi, Matteo;
Mišík, Miroslav;
Knasmüller, Siegfried;
Mattioli, Edoardo Jun;
Zerbetto, Francesco;
White, Andrew J. P.;
Marczylo, Tim;
Gant, Timothy W.;
Barron, Leon P.

Publication type:

Article

Ionization and dissociative ionization of methane molecules.

Published in:

Technical Physics, 2013, v. 58, n. 9, p. 1251, doi. 10.1134/S1063784213090272

By:

Zavilopulo, A. N.;
Mykyta, M. I.;
Mylymko, A. N.;
Shpenik, O. B.

Publication type:

Article

A Deep Insight in the Antioxidant Property of Carnosic Acid: From Computational Study to Experimental Analysis.

Published in:

Foods, 2021, v. 10, n. 10, p. 2279, doi. 10.3390/foods10102279

By:

Wei, Jing;
Liang, Qian;
Guo, Yuxin;
Zhang, Weimin;
Wu, Long

Publication type:

Article

Energy for the interface system of (Nb, Mo)C/γ-Fe.

Published in:

Applied Physics A: Materials Science & Processing, 2017, v. 123, n. 8, p. 1, doi. 10.1007/s00339-017-1120-1

By:

Zhou, Yanyuan;
Wang, Zhenqiang;
Zhao, Jiaying;
Leng, Zhe;
Niu, Zhongyi;
Guo, Chunhuan;
Zhang, Zhengyan;
Yang, Zhigang;
Yao, Chunfa;
Jiang, Fengchun

Publication type:

Article

Potential reaction initiation points of polycyclic aromatic hydrocarbons.

Published in:

Arabian Journal of Chemistry, 2022, v. 15, n. 6, p. N.PAG, doi. 10.1016/j.arabjc.2022.103839

By:

Reizer, Edina;
Fiser, Béla

Publication type:

Article

Pyrolysis of bioethanol and biobutanol: A thermodynamic and kinetic study.

Published in:

Journal of Molecular Modeling, 2025, v. 31, n. 5, p. 1, doi. 10.1007/s00894-025-06357-0

By:

Mukeba, Christian Tshikala;
Bilonda, Mireille Kabuyi;
Katshiatshia, Haddy Mbuyi;
Muya, Jules Tshishimbi

Publication type:

Article

Revealing the antioxidant properties of alkyl gallates: a novel approach through quantum chemical calculations and molecular docking.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06196-5

By:

Karakuş, Nihat

Publication type:

Article

Computer-aided drug design supporting sunscreen research: a showcase study using previously synthesized hybrid UV filter-antioxidant compounds.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 8, p. 1, doi. 10.1007/s00894-024-06056-2

By:

dos Santos, Gustavo Alencar;
Gomes, João Victor Teixeira;
da Silva, Anne Cherem Peixoto;
dos Santos, Jean Leandro;
Bello, Murilo Lamim;
Santos, Bianca Aloise Maneira Corrêa

Publication type:

Article

Bond analysis in meta- and para-substituted thiophenols: overlap descriptors, local mode analysis, and QTAIM.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 5, p. 1, doi. 10.1007/s00894-024-05932-1

By:

Barbosa, Willis G.;
Santos-Jr., Carlos V.;
Andrade, Railton B.;
Lucena Jr, Juracy R.;
Moura Jr., Renaldo T.

Publication type:

Article

Improving the antioxidant activity of natural antioxidant honokiol by introducing the amino group.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 12, p. 1, doi. 10.1007/s00894-021-04977-w

By:

Liu, Xiaohu;
Li, Yuanzuo;
Yang, Qilei;
Cai, Hongda;
Wang, Lingling;
Zhao, Xiuhua

Publication type:

Article

Theoretical investigations on the antioxidant potential of a non-phenolic compound thymoquinone: a DFT approach.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 6, p. 1, doi. 10.1007/s00894-021-04795-0

By:

Hossen, Jewel;
Ali, M. Abbas;
Reza, Sultanur

Publication type:

Article