Works matching DE "TRANSITION state theory (Chemistry)"

Results: 492

Machine Learning Transition State Geometries and Applications in Reaction Property Prediction.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70025

By:

Beaglehole, Isaac W.;
Pemberton, Miles J.;
Farrar, Elliot H. E.;
Grayson, Matthew N.

Publication type:

Article

Nitrogen Heterocycle Synthesis through Hydride Abstraction of Acyclic Carbamates and Related Species: Scope, Mechanism, Stereoselectivity, and Product Conformation Studies.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 71, p. 1, doi. 10.1002/chem.202302977

By:

Miller, Jenna L.;
Damodaran, Krishnan;
Floreancig, Paul E.

Publication type:

Article

Cooperative Friedel–Crafts Alkylation of Electron‐Deficient Arenes via Catalyst Activation with Hexafluoroisopropanol**.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 18, p. 1, doi. 10.1002/chem.202300180

By:

Singh, Sanjay;
Mondal, Sankalan;
Tiwari, Vikas;
Karmakar, Tarak;
Hazra, Chinmoy Kumar

Publication type:

Article

Probing a General Strategy to Break the C−C Bond of Benzene by a Cyclic (Alkyl)(Amino)Aluminyl Anion.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 8, p. 1, doi. 10.1002/chem.202203216

By:

Xu, Fangzhou;
Zhu, Jun

Publication type:

Article

Inherent Reactivity of Spiro‐Activated Electrophilic Cyclopropanes.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 64, p. 15928, doi. 10.1002/chem.202103027

By:

Jüstel, Patrick M.;
Stan, Alexandra;
Pignot, Cedric D.;
Ofial, Armin R.

Publication type:

Article

Single Mn Atom Anchored on Nitrogen‐Doped Graphene as a Highly Efficient Electrocatalyst for Oxygen Reduction Reaction.

Published in:

Chemistry - A European Journal, 2021, v. 27, n. 37, p. 9686, doi. 10.1002/chem.202101020

By:

Li, Lei;
Li, Yameng;
Huang, Rao;
Cao, Xinrui;
Wen, Yuhua

Publication type:

Article

Barium‐Catalysed Dehydrocoupling of Hydrosilanes and Borinic Acids: A Mechanistic Insight.

Published in:

Chemistry - A European Journal, 2020, v. 26, n. 16, p. 3535, doi. 10.1002/chem.201904933

By:

Le Coz, Erwann;
Zhang, Ziyun;
Roisnel, Thierry;
Cavallo, Luigi;
Falivene, Laura;
Carpentier, Jean‐François;
Sarazin, Yann

Publication type:

Article

Catalytic Asymmetric Iodocyclization of N-Tosyl Alkenamides using Aminoiminophenoxy Copper Carboxylate: A Concise Synthesis of Chiral 8-Oxa-6-Azabicyclo[3.2.1]octanes.

Published in:

Angewandte Chemie, 2015, v. 127, n. 43, p. 12958, doi. 10.1002/ange.201505748

By:

Arai, Takayoshi;
Watanabe, Ohji;
Yabe, Shinnosuke;
Yamanaka, Masahiro

Publication type:

Article

Pentagermapyramidane: Crystallizing the "Transition-State" Structure.

Published in:

Angewandte Chemie, 2015, v. 127, n. 19, p. 5746, doi. 10.1002/ange.201500731

By:

Lee, Vladimir Ya.;
Yuki Ito;
Gapurenko, Olga A.;
Sekiguchi, Akira;
Minkin, Vladimir I.;
Minyaev, Ruslan M.;
Gornitzka, Heinz

Publication type:

Article

The Kinetic Isotope Effect as a Probe of Spin Crossover in the CH Activation of Methane by the FeO+ Cation.

Published in:

Angewandte Chemie, 2015, v. 127, n. 13, p. 4018, doi. 10.1002/ange.201411309

By:

Mai, Binh Khanh;
Kim, Yongho

Publication type:

Article

Easy Access to Modified Cyclodextrins by an Intramolecular Radical Approach.

Published in:

Angewandte Chemie, 2015, v. 127, n. 12, p. 3745, doi. 10.1002/ange.201412300

By:

Alvarez-Dorta, Dimitri;
León, Elisa I.;
Kennedy, Alan R.;
Martín, Angeles;
Pérez-Martín, Inés;
Suárez, Ernesto

Publication type:

Article

Control of the Transition between Ni-C and Ni-SIa States by the Redox State of the Proximal FeS Cluster in the Catalytic Cycle of [NiFe] Hydrogenase.

Published in:

Angewandte Chemie, 2014, v. 126, n. 50, p. 14037, doi. 10.1002/ange.201408552

By:

Tai, Hulin;
Nishikawa, Koji;
Suzuki, Masayuki;
Higuchi, Yoshiki;
Hirota, Shun

Publication type:

Article

Computational Kinetics of Cobalt-Catalyzed Alkene Hydroformylation.

Published in:

Angewandte Chemie, 2014, v. 126, n. 33, p. 8816, doi. 10.1002/ange.201402115

By:

Rush, Laura E.;
Pringle, Paul G.;
Harvey, Jeremy N.

Publication type:

Article

Competition Between Concerted and Stepwise Dynamics in the Triplet Di-π-Methane Rearrangement.

Published in:

Angewandte Chemie, 2014, v. 126, n. 33, p. 8808, doi. 10.1002/ange.201310237

By:

Jiménez ‐ Osés, Gonzalo;
Liu, Peng;
Matute, Ricardo A.;
Houk, Kendall N.

Publication type:

Article

Axially Chiral Imidodiphosphoric Acid Catalyst for Asymmetric Sulfoxidation Reaction: Insights on Asymmetric Induction.

Published in:

Angewandte Chemie, 2014, v. 126, n. 17, p. 4521, doi. 10.1002/ange.201309532

By:

Jindal, Garima;
Sunoj, Raghavan B.

Publication type:

Article

Mechanism of the Asymmetric Hydrogenation of Exocyclic α,β-Unsaturated Carbonyl Compounds with an Iridium/BiphPhox Catalyst: NMR and DFT Studies.

Published in:

Angewandte Chemie, 2014, v. 126, n. 7, p. 1932, doi. 10.1002/ange.201309677

By:

Liu, Yuanyuan;
Gridnev, Ilya D.;
Zhang, Wanbin

Publication type:

Article

Rhodium(I)-Catalyzed Cyclization of Allenynes with a Carbonyl Group through Unusual Insertion of a CO Bond into a Rhodacycle Intermediate.

Published in:

Angewandte Chemie, 2014, v. 126, n. 4, p. 1153, doi. 10.1002/ange.201308824

By:

Oonishi, Yoshihiro;
Yokoe, Takayuki;
Hosotani, Akihito;
Sato, Yoshihiro

Publication type:

Article

Synthesis of Substituted Tetrahydrocyclobuta[ b]benzofurans by Palladium-Catalyzed Substitution/[2+2] Cycloaddition of Propargylic Carbonates with 2-Vinylphenols.

Published in:

Angewandte Chemie, 2013, v. 125, n. 51, p. 13842, doi. 10.1002/ange.201306903

By:

Yoshida, Masahiro;
Ohno, Shoko;
Namba, Kosuke

Publication type:

Article

Methode der kontinuierlichen Variation: Verwendung von Job-Plots zur Untersuchung molekularer Assoziationen in der metallorganischen Chemie.

Published in:

Angewandte Chemie, 2013, v. 125, n. 46, p. 12218, doi. 10.1002/ange.201304157

By:

Renny, Joseph S.;
Tomasevich, Laura L.;
Tallmadge, Evan H.;
Collum, David B.

Publication type:

Article

Gold-Catalyzed Cyclizations of cis-Enediynes: Insights into the Nature of Gold-Aryne Interactions.

Published in:

Angewandte Chemie, 2013, v. 125, n. 30, p. 7949, doi. 10.1002/ange.201301057

By:

Wang, Youliang;
Yepremyan, Akop;
Ghorai, Subir;
Todd, Robert;
Aue, Donald H.;
Zhang, Liming

Publication type:

Article

Empirical Kinetics and Their Role in Elucidating the Utility of Transition-State Theory to Mineral-Water Reactions.

Published in:

Aquatic Geochemistry, 2015, v. 21, n. 5, p. 397, doi. 10.1007/s10498-015-9266-y

By:

Icenhower, Jonathan

Publication type:

Article

Group contribution method for rapid estimation of crystal growth rates.

Published in:

Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2024, v. 203, p. 140, doi. 10.1016/j.cherd.2024.01.025

By:

Dighe, Anish V.;
Podupu, Prem K.R.;
Gande, Vamsi Vikram;
Diwekar, Urmila;
Singh, Meenesh R.

Publication type:

Article

Genotoxic effects of the major alkylation damage N7-methylguanine and methyl formamidopyrimidine.

Published in:

Biochemical Journal, 2023, v. 480, n. 9, p. 573, doi. 10.1042/BCJ20220460

By:

Schmaltz, Lillian F.;
Myong-Chul Koag;
Yi Kou;
Louis Zhang;
Seongmin Lee

Publication type:

Article

MEPSA: minimum energy pathway analysis for energy landscapes.

Published in:

Bioinformatics, 2015, v. 31, n. 23, p. 3853, doi. 10.1093/bioinformatics/btv453

By:

Marcos-Alcalde, Iñigo;
Setoain, Javier;
Mendieta-Moreno, Jesús I.;
Mendieta, Jesús;
Gómez-Puertas, Paulino

Publication type:

Article

QUANTUM CHEMICAL STUDY OF THE STERIC EFFECT OF SUBSTITUENT ON THE REACTIVITY OF TERTIARY AMINES IN THE REACTION WITH 2 - (CHLOROMETHYL) OXIRANE.

Published in:

Journal of Chemistry & Technologies, 2023, v. 31, n. 3, p. 451, doi. 10.15421/jchemtech.v31i3.283788

By:

Yutilova, Kseniia S.;
Martseniuk, Nataliia S.;
Shved, Elena N.

Publication type:

Article

Advances in modeling hydrocarbon cracking kinetic predictions by quantum chemical theory: A review.

Published in:

International Journal of Energy Research, 2018, v. 42, n. 10, p. 3164, doi. 10.1002/er.4049

By:

Shi, Shuo

Publication type:

Article

Continuum theory of amorphous nanophases.

Published in:

AIMS Materials Science, 2015, v. 3, n. 1, p. 22, doi. 10.3934/matersci.2016.1.22

By:

Umantsev, Alexander

Publication type:

Article

Quantum-chemical study of the stereoselectivity of methanethiol nucleophilic addition to substituted acetylenes in KOH/DMSO superbasic medium.

Published in:

Doklady Chemistry, 2014, v. 456, n. 2, p. 91, doi. 10.1134/S0012500814060068

By:

Vitkovskaya, N.;
Larionova, E.;
Kobychev, V.;
Skitnevskaya, A.;
Trofimov, B.

Publication type:

Article

Bonding, Aromaticity and Isomerization of Furfuraldehyde through Off‐Nucleus Isotropic Magnetic Shielding.

Published in:: ChemistryOpen, 2021, v. 10, n. 10, p. 976, doi. 10.1002/open.202100202
Publication type:: Article

Potential Energy Surfaces of Vinylogous Wolff Rearrangement: NBO Analysis and Molecular Dynamic Simulation.

Published in:

ChemistryOpen, 2021, v. 10, n. 10, p. 949, doi. 10.1002/open.202100049

By:

Nahzomi, Hossein Taherpour;
Divsar, Faten

Publication type:

Article

Reaction Mechanisms and Rate Constants of Auto-Catalytic Urethane Formation and Cleavage Reactions.

Published in:

ChemistryOpen, 2021, v. 10, n. 5, p. 534, doi. 10.1002/open.202000150

By:

Gertig, Christoph;
Erdkamp, Eric;
Ernst, Andreas;
Hemprich, Carl;
Kröger, Leif C.;
Langanke, Jens;
Bardow, André;
Leonhard, Kai

Publication type:

Article

Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate.

Published in:

Journal of Chemistry, 2017, p. 1, doi. 10.1155/2017/6537402

By:

Zhou, Jin-Hui;
Zheng, Liang-Wen;
Yan, Mao-Cai;
Shi, Mao-Jian;
Liu, Jing;
Shangguan, Guo-Qiang

Publication type:

Article

Hydrogen Abstraction from Fluorinated Ethyl Methyl Ether Systems by OH Radicals.

Published in:

Advances in Physical Chemistry, 2016, p. 1, doi. 10.1155/2016/3740278

By:

White, Curtis W.;
Martell, Jaime M.

Publication type:

Article

Trends in the risk of myocardial infarction among HIV-1-infected individuals relative to the general population in France: Impact of gender and immune status.

Published in:

PLoS ONE, 2019, v. 14, n. 1, p. 1, doi. 10.1371/journal.pone.0210253

By:

Baldé, Aliou;
Lang, Sylvie;
Wagner, Aline;
Ferrières, Jean;
Montaye, Michèle;
Tattevin, Pierre;
Cotte, Laurent;
Aslangul, Elisabeth;
Bidégain, Frédéric;
Chéret, Antoine;
Mary-Krause, Murielle;
Meynard, Jean-Luc;
Molina, Jean-Michel;
Partisani, Marialuisa;
Roger, Pierre-Marie;
Boccara, Franck;
Costagliola, Dominique

Publication type:

Article

Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation.

Published in:

PLoS ONE, 2018, v. 13, n. 6, p. 1, doi. 10.1371/journal.pone.0199044

By:

Brovarets’, Ol’ha O.;
Tsiupa, Kostiantyn S.;
Hovorun, Dmytro M.

Publication type:

Article

Theoretical Study on the Interactions between Cellulose and Different Methyltriethoxysilane Hydrolysis Products.

Published in:

BioResources, 2022, v. 17, n. 4, p. 5728, doi. 10.15376/biores.17.4.5728-5740

By:

Tong Xing;
Changqing Dong;
Xiaoying Hu;
Junjiao Zhang;
Ying Zhao;
Junjie Xue;
Xiaoqiang Wang

Publication type:

Article

Re‐Evaluating the Transition State for Reactions in Solution.

Published in:

European Journal of Organic Chemistry, 2019, v. 2019, n. 2/3, p. 254, doi. 10.1002/ejoc.201800841

By:

Garcia‐Meseguer, Rafael;
Carpenter, Barry K.

Publication type:

Article

Asymmetric Supramolecular Organocatalysis: A Complementary Upgrade to Organocatalysis.

Published in:

European Journal of Organic Chemistry, 2017, v. 2017, n. 37, p. 5460, doi. 10.1002/ejoc.201700611

By:

Anebouselvy, Kengadarane;
Shruthi, Kodambahalli S.;
Ramachary, Dhevalapally B.

Publication type:

Article

Effects of Angular Deformation on the Energetics of the SN2 Reaction.

Published in:

European Journal of Organic Chemistry, 2016, v. 2016, n. 23, p. 3964, doi. 10.1002/ejoc.201600712

By:

Paul N. Nziko, Vincent;
Scheiner, Steve

Publication type:

Article

Interception of Nazarov Reactions of Allenyl Vinyl Ketones with Dienes: (3+2)- versus (4+3)-Cycloaddition and Subsequent Rearrangement.

Published in:

European Journal of Organic Chemistry, 2015, v. 2015, n. 13, p. 2952, doi. 10.1002/ejoc.201403618

By:

Morgan, Timothy D. R.;
LeFort, François M.;
Li, Zhe;
Marx, Vanessa M.;
Boyd, Russell J.;
Burnell, D. Jean

Publication type:

Article

Rhodium(I)-Catalyzed [2+2+2+2] Cycloaddition of Diynes To Form Cyclooctatetraenes.

Published in:

European Journal of Organic Chemistry, 2014, v. 2014, n. 18, p. 3767, doi. 10.1002/ejoc.201402109

By:

Nasrallah, Daniel J.;
Croatt, Mitchell P.

Publication type:

Article

Pressure-Enhanced Transitional Transport of Electronic Fluids in EuFe2As2.

Published in:

Journal of Superconductivity & Novel Magnetism, 2019, v. 32, n. 3, p. 609, doi. 10.1007/s10948-018-4753-1

By:

Kwang-Hua, Chu R.;
Li, Zhi-Hui

Publication type:

Article

A PRELIMINARY COMPUTATION STUDY OF COUNTER ION EFFECT ON TRANSITION STATE MODELS IN ETHYNYL SUBSTITUTION OF FLUORINE IN F-BODIPY.

Published in:

Proceedings of the Indiana Academy of Science, 2013, v. 122, n. 2, p. 55

By:

Vincent, Matthew;
Seyler, Jeff;
Hewavitharanage, Priyadarshine

Publication type:

Article

Editorial.

Published in:

2018

By:

Sathyamurthy, N.

Publication type:

Editorial

A Geo‐Structurally Based Correction Factor for Apparent Dissolution Rates in Fractured Media.

Published in:

Geophysical Research Letters, 2022, v. 49, n. 15, p. 1, doi. 10.1029/2022GL099513

By:

Hyman, Jeffrey D.;
Navarre‐Sitchler, Alexis;
Andrews, Elizabeth;
Sweeney, Matthew R.;
Karra, Satish;
Carey, J. William;
Viswanathan, Hari S.

Publication type:

Article

Theoretical Study of Reactions between Oxygen-Centered Radicals (•OH and SO4•-) and Vinyl Monomers in Aqueous Phase.

Published in:

Macromolecular Theory & Simulations, 2016, v. 25, n. 5, p. 475, doi. 10.1002/mats.201600023

By:

Martinez‐De la Hoz, Julibeth M.;
Konstantinov, Ivan A.;
Arturo, Steven G.;
Dombrowski, Gary

Publication type:

Article

Redox‐Induced Oxidative C−C Bond Cleavage of 2,2′‐Pyridil in Diruthenium Complexes.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 41, p. 9737, doi. 10.1002/chem.201901758

By:

Khan, Farheen Fatima;
Sobottka, Sebastian;
Sarkar, Biprajit;
Lahiri, Goutam Kumar

Publication type:

Article

Phosphinine‐Based Ligands in Gold‐Catalyzed Reactions.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 37, p. 8769, doi. 10.1002/chem.201900938

By:

Rigo, Massimo;
Habraken, Evi R. M.;
Bhattacharyya, Koyel;
Weber, Manuela;
Ehlers, Andreas W.;
Mézailles, Nicolas;
Slootweg, J. Chris;
Müller, Christian

Publication type:

Article

A Bait‐and‐Switch Method for the Construction of Artificial Esterases for Substrate‐Selective Hydrolysis.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 32, p. 7702, doi. 10.1002/chem.201900560

By:

Hu, Lan;
Zhao, Yan

Publication type:

Article

Spin–Spin Coupling Between Two meta‐Benzyne Moieties In a Quinolinium Tetraradical Cation Increases Their Reactivities.

Published in:

Chemistry - A European Journal, 2019, v. 25, n. 17, p. 4472, doi. 10.1002/chem.201806096

By:

Kotha, Raghavendhar R.;
Yerabolu, Ravikiran;
Ding, Duanchen;
Szalwinski, Lucas;
Ma, Xin;
Wittrig, Ashley;
Kong, John;
Nash, John J.;
Kenttämaa, Hilkka I.

Publication type:

Article