Works matching DE "PROTON affinity"

Results: 161

PROBING PROTON TRANSFER REACTIONS OF NCCNH+ IN THE INTERSTELLAR MEDIUM: A QUANTUM COMPUTATIONAL APPROACH.

Published in:

Biochemical & Cellular Archives, 2025, v. 25, n. 1, p. 212, doi. 10.51470/bca.2025.25.1.213

By:

Singh, Rachana;
Yadav, Manisha;
Shivani;
Pandey, Parmanand;
Ahamad, Aftab;
Singh, Keshav Kumar;
Shrivastava, Sumit;
Gangwar, Rajesh Kumar;
Misra, Alka;
Tandon, Poonam

Publication type:

Article

Synthesis and Characterization of Substituted Phosphasilenes and its Rare Homologue Stibasilene >Si=Sb−.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 47, p. 1, doi. 10.1002/chem.202300791

By:

Nazish, Mohd;
Legendre, Christina M.;
Herbst‐Irmer, Regine;
Muhammed, Shahila;
Parameswaran, Pattiyil;
Stalke, Dietmar;
Roesky, Herbert W.

Publication type:

Article

Four‐Membered Bimetallic Carbon Complex [(M(η5‐C5(CH3)5))2(μ‐NPh)(μ‐C)] (M=Fe, Ru, Os) – An Ambiphilic Carbene with Lone Pair and σ‐Hole Reactivity

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 35, p. 1, doi. 10.1002/chem.202300582

By:

Parvathy, Parameswaran;
Parameswaran, Pattiyil

Publication type:

Article

Reactivity of a N‐Coordinated Germylene‐Borane Complex: From Ge→B to Ge→Ga Coordination.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 70, p. 1, doi. 10.1002/chem.202202639

By:

Vítek, Dominik;
Růžička, Aleš;
Vermeersch, Lise;
Dostál, Libor;
Turek, Jan;
Jambor, Roman

Publication type:

Article

Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers.

Published in:

Photosynthesis Research, 2023, v. 156, n. 1, p. 101, doi. 10.1007/s11120-022-00973-0

By:

Wei, Rongmei Judy;
Khaniya, Umesh;
Mao, Junjun;
Liu, Jinchan;
Batista, Victor S.;
Gunner, M. R.

Publication type:

Article

Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II.

Published in:

Photosynthesis Research, 2019, v. 141, n. 3, p. 331, doi. 10.1007/s11120-019-00637-6

By:

Kaur, Divya;
Szejgis, Witold;
Mao, Junjun;
Amin, Muhamed;
Reiss, Krystle M.;
Askerka, Mikhail;
Cai, Xiuhong;
Khaniya, Umesh;
Zhang, Yingying;
Brudvig, Gary W.;
Batista, Victor S.;
Gunner, M. R.

Publication type:

Article

A theoretical study of the bond-dissociation enthalpies (BDH), N–R bond lengths and proton affinities of N-substituted pyrroles, imidazoles and pyrazoles with R substituents along the periodic table.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2025, v. 144, n. 1, p. 1, doi. 10.1007/s00214-024-03167-0

By:

Alkorta, Ibon;
Elguero, José

Publication type:

Article

W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02630-y

By:

Porto, Caio M.;
Santana, Lucas C.;
Morgon, Nelson H.

Publication type:

Article

Modeling the structure of the dayside Venusian ionosphere: Impacts of protonation and Coulomb interaction.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 685, p. 1, doi. 10.1051/0004-6361/202347925

By:

Wu, Xiaoshu;
Cui, Jun;
Wu, Shiqi;
Gu, Hao;
Cao, Yutian;
Liang, Wenjun;
Liao, Shuxin

Publication type:

Article

Physicochemical Studies of Benzocaine Bearing Heterocycles as Potential Antioxidant Agents.

Published in:

Polycyclic Aromatic Compounds, 2023, v. 43, n. 8, p. 7052, doi. 10.1080/10406638.2022.2129700

By:

Taha, Israa;
Keshk, Eman M.;
Khalil, Abdel-Galil M.;
Youssef, Magdy M.;
Fekri, Ahmed

Publication type:

Article

DFT Studies on Al Distribution and Bronsted Acid Sites in Zeolite ECR-1.

Published in:

Integrated Ferroelectrics, 2020, v. 207, n. 1, p. 118, doi. 10.1080/10584587.2020.1728670

By:

Chen, Hao;
Zhang, Yao Jun;
He, Pan Yang;
Liu, Li Cai

Publication type:

Article

质子转移反应飞行时间质谱仪的研制.

Published in:

Journal of Chinese Mass Spectrometry Society, 2025, v. 46, n. 1, p. 78, doi. 10.7538/zpxb.2024.0039

By:

谢春光;
张计杨;
杨彤;
黄玉梁;
谢曙光;
朱辉;
孙靖轩;
程平

Publication type:

Article

低频率射频辉光放电的研究.

Published in:

Journal of Chinese Mass Spectrometry Society, 2021, v. 42, n. 6, p. 1156, doi. 10.7538/zpxb.2020.0095

By:

郭长娟;
胡帆;
胡春燕;
朱辉

Publication type:

Article

基于纸喷雾离子化衍生质谱法快速检测PM2.5中的醌污染物.

Published in:

Journal of Chinese Mass Spectrometry Society, 2021, v. 42, n. 4, p. 400, doi. 10.7538/zpxb.2021.0056

By:

零晨;
石巧芳;
张晶晶;
韦展鹏;
庞可;
裴继影

Publication type:

Article

Investigation of Brønsted acidity in zeolites through adsorbates with diverse proton affinities.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-39667-5

By:

Trachta, Michal;
Bludský, Ota;
Vaculík, Jan;
Bulánek, Roman;
Rubeš, Miroslav

Publication type:

Article

Effects of H-bonding and structural constituents on the acidity and potential "anticancer activity" of D-mandelonitrile-β-D-glucuronic acid by density functional theory.

Published in:

Research on Chemical Intermediates, 2020, v. 46, n. 10, p. 4359, doi. 10.1007/s11164-020-04204-w

By:

Safaei, Somayeh;
Kassaee, Mohamad Zaman;
Khorshidvand, Neda;
Ahmadi, Aliakbar

Publication type:

Article

Substituent effects on novel diaminovinylidenes by DFT.

Published in:

Research on Chemical Intermediates, 2020, v. 46, n. 4, p. 2289, doi. 10.1007/s11164-020-04092-0

By:

Khorshidvand, Neda;
Kassaee, Mohamad Zaman;
Safaei, Somayeh

Publication type:

Article

Novel silicon super bases at DFT level of theory: effects of fused benzene rings on the basicity of 2,4,6-cycloheptatrienesilylene.

Published in:

Research on Chemical Intermediates, 2019, v. 45, n. 9, p. 4677, doi. 10.1007/s11164-019-03856-7

By:

Ayoubi-Chianeh, Mojgan;
Kassaee, Mohamad Z.

Publication type:

Article

The Catalytic Transformation of Ethylene Using Chromium(III) Complexes with Bidentate Nitrogen-Containing Ligands.

Published in:

Catalysis Letters, 2020, v. 150, n. 10, p. 2873, doi. 10.1007/s10562-019-03080-3

By:

Babenko, Ilya A.;
Kondrashov, Evgeniy V.;
Rozentsveig, Igor B.;
Belov, Gennadiy P.;
Vilms, Alexey I.

Publication type:

Article

Quantum chemical study of thiaozole derivatives as corrosion inhibitors based on density functional theory.

Published in:

Arabian Journal of Chemistry, 2021, v. 14, n. 2, p. N.PAG, doi. 10.1016/j.arabjc.2020.102927

By:

Tüzün, Burak;
Bhawsar, Jeetendra

Publication type:

Article

RegioSQM20: improved prediction of the regioselectivity of electrophilic aromatic substitutions.

Published in:

Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00490-7

By:

Ree, Nicolai;
Göller, Andreas H.;
Jensen, Jan H.

Publication type:

Article

Proton transfer between sulfonic acids and various propylamines by density functional theory calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 8, p. 1, doi. 10.1007/s00894-023-05624-2

By:

Fedorova, Irina V.;
Safonova, Lyubov P.

Publication type:

Article

Computational study on the prototropic tautomerism between simple oxo-, thio-, carbon-, aza-hydrazones, and their respective azines.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 12, p. 1, doi. 10.1007/s00894-022-05387-2

By:

Wang, Guixiu;
Han, Qing;
Zhu, Rongxiu

Publication type:

Article

Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05281-x

By:

Silva, Thiago Soares;
Cruz, Állefe Barbosa;
Rodrigues, Karinna Gomes Oliveira;
Pereira, Douglas Henrique

Publication type:

Article

Fisetin and Robinetin antiradical activity under solvent effect: density functional theory study.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05223-7

By:

Menacer, Rafik;
Rekkab, Seifeddine;
Kabouche, Zahia

Publication type:

Article

Estimating structure, stability, and electronic properties on halogenated derivatives of 2-germabicyclo[1.1.1.]pentane-2-ylidenes at density functional theory.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 8, p. 1, doi. 10.1007/s00894-022-05202-y

By:

Abedini, Nastaran;
Kassaee, Mohamad Z.

Publication type:

Article

Energy and reactivity profile and proton affinity analysis of rimegepant with special reference to its potential activity against SARS-CoV-2 virus proteins using molecular dynamics.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 10, p. 1, doi. 10.1007/s00894-021-04885-z

By:

Pooventhiran, T.;
Marondedze, Ephraim Felix;
Govender, Penny Poomani;
Bhattacharyya, Utsab;
Rao, D. Jagadeeswara;
Aazam, Elham S.;
Kuthanapillil, Jinesh M.;
E, Tomlal Jose;
Thomas, Renjith

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

Identification of new biologically active synthetic molecules: comparative experimental and theoretical studies on the structure-antioxidant activity relationship of cyclic 1,3-ketoamides.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 4, p. 1, doi. 10.1007/s00894-021-04705-4

By:

Kerbadou, Riad Mustapha;
Hadjadj Aoul, Ratiba;
Benmaati, Aouicha;
Taleb, Assya;
Hacini, Salih;
Habib Zahmani, Hadjira

Publication type:

Article

The any particle molecular orbital/molecular mechanics approach.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 10, p. 1, doi. 10.1007/s00894-019-4153-x

By:

Rodas, José M.;
Galindo, Johan F.;
Roitberg, Adrian E.;
Reyes, Andrés

Publication type:

Article

Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 4, p. N.PAG, doi. 10.1007/s00894-019-3959-x

By:

Mendes, Rodrigo A.;
Almeida, Shawan K. C.;
Soares, Iuri N.;
Barboza, Cristina A.;
Freitas, Renato G.;
Brown, Alex;
de Souza, Gabriel L. C.

Publication type:

Article

Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3946-2

By:

Adeniyi, Adebayo A.;
Conradie, Jeanet

Publication type:

Article

Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 7, p. 1, doi. 10.1007/s00894-017-3381-1

By:

Al-Ansari, Ibrahim

Publication type:

Article

Thermodynamics Evaluation of Selective Hydride Reduction for α,β-Unsaturated Carbonyl Compounds.

Published in:

Molecules, 2023, v. 28, n. 6, p. 2862, doi. 10.3390/molecules28062862

By:

Chen, Bao-Long;
Jing, Sha;
Zhu, Xiao-Qing

Publication type:

Article

Theoretical and Experimental Investigation of the Antioxidation Mechanism of Loureirin C by Radical Scavenging for Treatment of Stroke.

Published in:

Molecules, 2023, v. 28, n. 1, p. 380, doi. 10.3390/molecules28010380

By:

Liu, Ye-Shu;
Zhang, Guo-Ying;
Hou, Yue

Publication type:

Article

Proton Affinity in the Chemistry of Beta-Octamolybdate: HPLC-ICP-AES, NMR and Structural Studies.

Published in:

Molecules, 2022, v. 27, n. 23, p. 8368, doi. 10.3390/molecules27238368

By:

Volchek, Victoria V.;
Kompankov, Nikolay B.;
Sokolov, Maxim N.;
Abramov, Pavel A.

Publication type:

Article

Two Theorems and Important Insight on How the Preferred Mechanism of Free Radical Scavenging Cannot Be Settled. Comment on Pandithavidana, D.R.; Jayawardana, S.B. Comparative Study of Antioxidant Potential of Selected Dietary Vitamins; Computational Insights. Molecules 2019, 24 , 1646

Published in:

Molecules, 2022, v. 27, n. 22, p. 8092, doi. 10.3390/molecules27228092

By:

Bâldea, Ioan

Publication type:

Article

Synthesis and Matrix Properties of α-Cyano-5-phenyl-2,4-pentadienic Acid (CPPA) for Intact Proteins Analysis by Matrix-Assisted Laser Desorption/Ionization Mass Spectrometry.

Published in:

Molecules, 2020, v. 25, n. 24, p. 6054, doi. 10.3390/molecules25246054

By:

Monopoli, Antonio;
Nacci, Angelo;
Cataldi, Tommaso R. I.;
Calvano, Cosima D.;
Piovesana, Susy;
Montonea, Carmela Maria;
Cerrato, Andrea

Publication type:

Article

On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error.

Published in:

Molecules, 2019, v. 24, n. 20, p. 3810, doi. 10.3390/molecules24203810

By:

Vidal Vidal, Ángel;
de Vicente Poutás, Luis Carlos;
Nieto Faza, Olalla;
Silva López, Carlos;
Andrada, Diego

Publication type:

Article

H+/X− Co‐Transport Driven by Azobenzene Containing Aromatic Amides.

Published in:

ChemPhotoChem, 2024, v. 8, n. 12, p. 1, doi. 10.1002/cptc.202400179

By:

Malik, Sameer Ahmad;
Madhavan, Nandita

Publication type:

Article

Aplicyanins - brominated natural marine products with superbasic character.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2016, v. 71, n. 8, p. 883, doi. 10.1515/znb-2016-0055

By:

Kostić, Marina D.;
Divac, Vera M.;
Alzoubi, Basam M.;
Puchta, Ralph

Publication type:

Article

Catalytic activity of amines in the oxidation of anthrone.

Published in:

Russian Journal of Organic Chemistry, 2014, v. 50, n. 10, p. 1443, doi. 10.1134/S107042801410008X

By:

Serdyuk, A.;
Kasyanchuk, M.;
Opeida, I.

Publication type:

Article

Stable four‐membered cyclosilylenes at theoretical levels.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 4, p. 541, doi. 10.1002/jccs.202000338

By:

Ayoubi‐Chianeh, Mojgan;
Kassaee, Mohamad Z.

Publication type:

Article

New monodentate and bidentate silylene ligands by DFT.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 9, p. 1544, doi. 10.1002/jccs.202000113

By:

Ayoubi‐Chianeh, Mojgan;
Kassaee, Mohamad Z.

Publication type:

Article

Novel halogenated cyclopentasilylene‐2,4‐dienes via DFT.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 5, p. 692, doi. 10.1002/jccs.202000010

By:

Ayoubi‐Chianeh, Mojgan;
Kassaee, Mohamad Z.

Publication type:

Article

Alkylammonium Cation Affinities of Nitrogenated Organobases: The Roles of Hydrogen Bonding and Proton Transfer.

Published in:

ChemPlusChem, 2021, v. 86, n. 8, p. 1097, doi. 10.1002/cplu.202100235

By:

Sanchez‐Andrada, Pilar;
Vidal‐Vidal, Angel;
Prieto, Tania;
Elguero, José;
Alkorta, Ibon;
Marin‐Luna, Marta

Publication type:

Article

THE COMPARATIVE BASICITIES, Li+AND Na+CATION AFFINITIES WITH A SERIES OF HETEROCYCLIC MOLECULES: A DFT STUDY.

Published in:

Rasayan Journal of Chemistry, 2018, v. 11, n. 2, p. 743, doi. 10.31788/rjc.2018.1123002

By:

Mandal, Biswarup;
Senapati, Umasankar;
Bankura, Kalipada

Publication type:

Article

The Effects of Proton Affinities on Proton Transfer in the Gas-Phase Protonated Homodimers of Halogen-substituted Cytosines.

Published in:

Bulletin of the Korean Chemical Society, 2016, v. 37, n. 2, p. 250, doi. 10.1002/bkcs.10654

By:

Han, Sang Yun

Publication type:

Article

Mechanistic insight into the kinetic fragmentation of norpinonic acid in the gas phase: an experimental and density functional theory (DFT) study.

Published in:

Atmospheric Chemistry & Physics, 2024, v. 24, n. 16, p. 9309, doi. 10.5194/acp-24-9309-2024

By:

Kurzydym, Izabela;
Błaziak, Agata;
Podgórniak, Kinga;
Kułacz, Karol;
Błaziak, Kacper

Publication type:

Article

Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.

Published in:

Journal of Computer-Aided Molecular Design, 2020, v. 34, n. 5, p. 561, doi. 10.1007/s10822-020-00280-7

By:

Gunner, M. R.;
Murakami, Taichi;
Rustenburg, Ariën S.;
Işık, Mehtap;
Chodera, John D.

Publication type:

Article