Works about TRANSITION state theory (Chemistry)

Results: 494

Gated CO2 permeation across dynamic graphene pores.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-61518-2

By:

Bondaz, Luc;
Ronghe, Anshaj;
Ganapathy Ayappa, K.;
Agrawal, Kumar Varoon

Publication type:

Article

Transition state structure detection with machine learningś.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01693-4

By:

Si, Yitao;
Ma, Yiding;
Yu, Tao;
Wu, Yifan;
Liu, Yingzhe;
Lai, Weipeng;
Zhang, Zhixiang;
Shi, Jinwen;
Guo, Liejin;
Prezhdo, Oleg V.;
Liu, Maochang

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

Facile C−F Bond Activation Approach to FAMT‐Based Difluoromethyl‐BNCT Drug Candidates.

Published in:

Helvetica Chimica Acta, 2021, v. 104, n. 2, p. 1, doi. 10.1002/hlca.202000211

By:

Yokawa, Akitaka;
Hatanaka, Miho;
Mikami, Koichi

Publication type:

Article

C−H Activation and Olefin Insertion in d8 and d0 Complexes: Same Elementary Steps, Different Electronics.

Published in:

Helvetica Chimica Acta, 2020, v. 103, n. 2, p. 1, doi. 10.1002/hlca.201900278

By:

Bumberger, Andreas E.;
Gordon, Christopher P.;
Trummer, David;
Copéret, Christophe

Publication type:

Article

Antioxidant Activity of Methano- and Cyclopentenofullerenes.

Published in:

Kinetics & Catalysis, 2022, v. 63, n. 5, p. 463, doi. 10.1134/S0023158422050160

By:

Yakupova, L. R.;
Diniakhmetova, D. R.;
Sakhautdinov, I. M.;
Safiullin, R. L.

Publication type:

Article

Thermal Properties of Li 2 BeF 4 near Melting Point.

Published in:

Thermo, 2022, v. 2, n. 3, p. 107, doi. 10.3390/thermo2030010

By:

Redkin, Alexander;
Il'ina, Evgeniya;
Pershina, Svetalana;
Mushnikov, Peter;
Stankus, Sergey;
Agazhanov, Alibek;
Zaikov, Yuriy;
Kholkina, Anna;
Artamonov, Artyem

Publication type:

Article

DFT studies of solvent effect in hydrogen abstraction reactions from different allyl-type monomers with benzoyl radical.

Published in:

BMC Chemistry, 2023, v. 17, n. 1, p. 1, doi. 10.1186/s13065-023-01027-9

By:

Zhao, Xiaotian;
Li, YaMing;
Lin, Shibo;
Liu, Chun;
Guo, Xirui;
Li, Xuanhao;
He, Lihui;
Chen, Xi;
Ye, Guodong

Publication type:

Article

New Findings on an Old Question: Can Defect‐Free Graphene Monolayers be Superior Metal‐Ion Battery Anodes?

Published in:

Advanced Sustainable Systems, 2020, v. 4, n. 4, p. 1, doi. 10.1002/adsu.201900152

By:

Wu, Donghai;
Yang, Baocheng;
Chen, Houyang;
Ruckenstein, Eli

Publication type:

Article

双水作用 Met过渡态电子激发特性的图解分析.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2021, v. 59, n. 4, p. 972, doi. 10.13413/j.cnki.jdxblxb.2020243

By:

李莹

Publication type:

Article

气气相苯丙氨酸手性转变基元反应过渡态的电子激发特征.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2020, v. 58, n. 5, p. 1232, doi. 10.13413/j.cnki.jdxblxb.2020060

By:

刘文彦

Publication type:

Article

限域BN 纳米管中苯丙氨酸分子的手性转变机理.

Published in:

Journal of Jilin University (Science Edition) / Jilin Daxue Xuebao (Lixue Ban), 2020, v. 58, n. 1, p. 151, doi. 10.13413/j.cnki.jdxblxb.2018398

By:

祝颖;
陈洪斌

Publication type:

Article

Step-by-step DFT analysis of the cooperativity in the binding of cations and anions to a tetratopic ion-pairing host.

Published in:

Supramolecular Chemistry, 2015, v. 27, n. 11/12, p. 829, doi. 10.1080/10610278.2015.1088946

By:

Howe, Ethan N.W.;
Ball, Graham E.;
Thordarson, Pall

Publication type:

Article

Coumarin synthesis on π-acidic surfaces.

Published in:

Supramolecular Chemistry, 2015, v. 27, n. 5/6, p. 303, doi. 10.1080/10610278.2014.959013

By:

Miros, François N.;
Huang, Guangxi;
Zhao, Yingjie;
Sakai, Naomi;
Matile, Stefan

Publication type:

Article

Transition state analogue imprinted polymers as artificial amidases for amino acid p-nitroanilides: morphological effects of polymer network on catalytic efficiency.

Published in:

Artificial Cells, Nanomedicine & Biotechnology, 2018, v. 46, n. 8, p. 1830, doi. 10.1080/21691401.2017.1394871

By:

Mathew, Divya;
Thomas, Benny;
Devaky, K. S.

Publication type:

Article

La coupe du roi and other methods to halve objects.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2015, v. 230, n. 12, p. 761, doi. 10.1515/zkri-2015-1863

By:

Schwarzenbach, Dieter

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

Ionic Liquid Solvation versus Catalysis: Computational Insight from a Multisubstituted Imidazole Synthesis in [Et2NH2][HSO4].

Published in:

ChemistryOpen, 2016, v. 5, n. 5, p. 460, doi. 10.1002/open.201600066

By:

Abdullayev, Yusif;
Abbasov, Vagif;
Ducati, Lucas C.;
Talybov, Avtandil;
Autschbach, JochEN

Publication type:

Article

Thorough subcells diagnosis in a multi-junction solar cell via absolute electroluminescence-efficiency measurements.

Published in:

Scientific Reports, 2015, p. 7836, doi. 10.1038/srep07836

By:

Chen, Shaoqiang;
Zhu, Lin;
Mochizuki, Toshimitsu;
Imaizumi, Mitsuru;
Yoshita, Masahiro;
Akiyama, Hidefumi;
Kanemitsu, Yoshihiko;
Kim, Changsu

Publication type:

Article

Temperature sensitivities of extracellular enzyme Vmax and Km across thermal environments.

Published in:

Global Change Biology, 2018, v. 24, n. 7, p. 2884, doi. 10.1111/gcb.14045

By:

Allison, Steven D.;
Romero‐Olivares, Adriana L.;
Lu, Ying;
Taylor, John W.;
Treseder, Kathleen K.

Publication type:

Article

Macromolecular rate theory (MMRT) provides a thermodynamics rationale to underpin the convergent temperature response in plant leaf respiration.

Published in:

Global Change Biology, 2018, v. 24, n. 4, p. 1538, doi. 10.1111/gcb.13936

By:

Liang, Liyin L.;
Arcus, Vickery L.;
Heskel, Mary A.;
O'Sullivan, Odhran S.;
Weerasinghe, Lasantha K.;
Creek, Danielle;
Egerton, John J. G.;
Tjoelker, Mark G.;
Atkin, Owen K.;
Schipper, Louis A.

Publication type:

Article

Research of the anharmonic effect on the main reactions related to NH3, NH2, and NH.

Published in:

Journal of the Chinese Chemical Society, 2024, v. 71, n. 10, p. 1186, doi. 10.1002/jccs.202400188

By:

Chen, Yufeng;
Chen, Linyi;
Song, Zening;
Xu, Shuyang;
Xia, Wenwen;
Yao, Li

Publication type:

Article

Theoretical insights into photoinduced excited‐state behaviors for the novel CHPPhl fluorophore: Effects of solvent polarity.

Published in:

Journal of the Chinese Chemical Society, 2024, v. 71, n. 2, p. 120, doi. 10.1002/jccs.202300406

By:

Li, Chaozheng;
Hou, Mengmeng;
Dong, Hao;
Liu, Rivaille

Publication type:

Article

Solvent polarity‐dependent ESIPT behavior for 5‐(benzothiazole‐2‐yl)‐4‐hydroxyisophthalaldehyde fluorophore: A theoretical study.

Published in:

Journal of the Chinese Chemical Society, 2022, v. 69, n. 7, p. 1012, doi. 10.1002/jccs.202200093

By:

Guan, Yanlong;
Tang, Zhe;
Ju, Liping;
Zhao, Jinfeng

Publication type:

Article

Calculation of anharmonic effect on the reactions of small sulfur‐containing molecules with NO/NO2 in combustion.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 10, p. 1829, doi. 10.1002/jccs.202100213

By:

Hu, Wenye;
Chen, Yuanpeng;
Yang, Kun;
Yu, Hongjing;
Wang, Shiye;
Yao, Li

Publication type:

Article

Beyond the rule of transition state: Identification of roaming routes in some cases of carbonyl compounds.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 8, p. 1358, doi. 10.1002/jccs.202100039

By:

Lin, King‐Chuen;
Tso, Cheng‐Jui;
Kasai, Toshio

Publication type:

Article

Theoretical calculations and anahrmonic effect analysis for the conversion of nitrogen radical in burning reaction.

Published in:

Journal of the Chinese Chemical Society, 2021, v. 68, n. 7, p. 1214, doi. 10.1002/jccs.202000506

By:

Yu, Hongjing;
Xia, Wenwen;
Chen, Yuanpeng;
Yao, Li

Publication type:

Article

Exploring effects of the trifluoromethyl substituent on the chemoselectivity and regioselectivity of [3+2] cycloadditions of thiocarbonyl S‐methanides with α, β‐unsaturated ketones.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 5, p. 703, doi. 10.1002/jccs.201900360

By:

Hosseini, Seyed J.

Publication type:

Article

A time‐dependent density functional theory study on the excited state behavior of a novel T2(OH)B molecule.

Published in:

Journal of the Chinese Chemical Society, 2020, v. 67, n. 1, p. 54, doi. 10.1002/jccs.201900140

By:

Jia, Min;
Song, Xiaoyan;
Yang, Xiaohui;
Yang, Dapeng

Publication type:

Article

Insights into the excited state intramolecular proton transfer process and mechanism of the novel 3‐hydroxythioflavone system: A theoretical study.

Published in:

Journal of the Chinese Chemical Society, 2019, v. 66, n. 11, p. 1422, doi. 10.1002/jccs.201900032

By:

Wang, Lifei;
Wang, Yan;
Zhao, Juan;
Zhao, Jinfeng

Publication type:

Article

Theoretical investigation of the catalytic effect of microingredients on ammonium perchlorate (AP) thermal decomposition.

Published in:

Journal of the Chinese Chemical Society, 2018, v. 65, n. 12, p. 1437, doi. 10.1002/jccs.201800195

By:

Liu, Min‐Hsien;
Liu, Chuan‐Wen;
Tsai, Hou‐Jen

Publication type:

Article

DFT Study of the Strong Solvent Effects in the Cu‐Catalyzed Asymmetric Conjugate Addition Reaction.

Published in:

Journal of the Chinese Chemical Society, 2018, v. 65, n. 3, p. 346, doi. 10.1002/jccs.201700263

By:

Ling, Zheng;
Xie, Fang;
Gridnev, Ilya D.;
Zhang, Wanbin

Publication type:

Article

A projected entropy controller for transition matrix calculations.

Published in:

European Physical Journal B: Condensed Matter, 2018, v. 91, n. 10, p. 1, doi. 10.1140/epjb/e2018-90171-0

By:

Yevick, David

Publication type:

Article

ANTIOXIDANT AND ANTIBACTERIAL PROPERTIES OF CAPSAICINE MICROEMULSIONS.

Published in:

Annals of the University Dunarea de Jos of Galati Fascicle VI: Food Technology / Analele Universităţii Dunărea de Jos din Galaţi, Fascicula VI: Tehnologia Produselor Alimentare, 2013, v. 37, n. 1, p. 39

By:

DIMA, CRISTIAN;
COMAN, GIGI;
COTÂRLEŢ, MIHAELA;
ALEXE, PETRU;
DIMA, ŞTEFAN

Publication type:

Article

Chemical reaction process and dynamic characteristics of urea pyrolysis products in inhibiting gas explosion.

Published in:

Arabian Journal of Chemistry, 2024, v. 17, n. 6, p. N.PAG, doi. 10.1016/j.arabjc.2024.105813

By:

Jia, Jinzhang;
Shan, Shiwen;
Jia, Peng;
Song, Hailong

Publication type:

Article

Elucidating Reaction Mechanism of Gefitinib- An Anticancer Drug by Computational Technique.

Published in:

Oriental Journal of Chemistry, 2024, v. 40, n. 3, p. 835, doi. 10.13005/ojc/400327

By:

CHAVAN, ARUN B.;
REDDY, SANJEEV M.;
CHAITANYA, G. KRISHNA

Publication type:

Article

Computational Study of the Keto-Enol Tautomerism of 3-Phenyl-2,4-Pentanedione in the Gaseous Phase and Solvents Using DFT Methods.

Published in:

Oriental Journal of Chemistry, 2023, v. 39, n. 1, p. 40, doi. 10.13005/ojc/390105

By:

BABIKER, MUSA E. MOHAMED;
ALZHARANI, AHMED A.;
BAKRY, AYYOB M.

Publication type:

Article

Theoretical Study for the [2+2] Cycloaddition Reaction Mechanism of Ketenes and their Derivatives.

Published in:

Oriental Journal of Chemistry, 2019, v. 35, n. 5, p. 1550, doi. 10.13005/ojc/350512

By:

MOHAMMAD-SALIM, HAYDAR A.;
ABDALLAH, HASSAN H.

Publication type:

Article

Theoretical Study of Reaction Between Nitrilimine and 1,4 oxazine 2 Carboxylate by MP2 and DFT Methods.

Published in:

Oriental Journal of Chemistry, 2018, v. 34, n. 6, p. 2992, doi. 10.13005/ojc/340640

By:

EL HADKI, H.;
HLIMI, F.;
SALAH, M.;
MARAKCHI, K.;
KOMIHA, N.;
KABBAJ, O. K.

Publication type:

Article

Enzyme catalysis: Basic principles in one easy lesson.

Published in:

Nature Chemistry, 2014, v. 6, n. 3, p. 177, doi. 10.1038/nchem.1872

By:

Scott, Lawrence T.

Publication type:

Article

Induced-fit catalysis of corannulene bowl-to-bowl inversion.

Published in:

Nature Chemistry, 2014, v. 6, n. 3, p. 222, doi. 10.1038/nchem.1842

By:

Juríček, Michal;
Strutt, Nathan L.;
Barnes, Jonathan C.;
Butterfield, Anna M.;
Dale, Edward J.;
Baldridge, Kim K.;
Stoddart, J. Fraser;
Siegel, Jay S.

Publication type:

Article

Natural product biosynthesis: It's all downhill from here.

Published in:

Nature Chemistry, 2014, v. 6, n. 2, p. 88, doi. 10.1038/nchem.1852

By:

Hornsby, Charles E.;
Paton, Robert S.

Publication type:

Article

Biosynthetic consequences of multiple sequential post-transition-state bifurcations.

Published in:

Nature Chemistry, 2014, v. 6, n. 2, p. 104, doi. 10.1038/nchem.1843

By:

Hong, Young Joo;
Tantillo, Dean J.

Publication type:

Article

Chemical reactivity: Inverse solvent design.

Published in:

Nature Chemistry, 2013, v. 5, n. 11, p. 902, doi. 10.1038/nchem.1774

By:

Truhlar, Donald G.

Publication type:

Article

Polycyclic hydrocarbons: Nanographenes do the twist.

Published in:

Nature Chemistry, 2013, v. 5, n. 9, p. 730, doi. 10.1038/nchem.1732

By:

King, Benjamin T.

Publication type:

Article

The essential role of charge-shift bonding in hypervalent prototype XeF2.

Published in:

Nature Chemistry, 2013, v. 5, n. 5, p. 417, doi. 10.1038/nchem.1619

By:

Braïda, Benoît;
Hiberty, Philippe C.

Publication type:

Article

On the theory of time dilation in chemical kinetics.

Published in:

International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics, 2017, v. 31, n. 26, p. -1, doi. 10.1142/S0217979217501776

By:

Baig, Mirza Wasif

Publication type:

Article

Automated fitting of transition state force fields for biomolecular simulations.

Published in:

PLoS ONE, 2022, v. 17, n. 3, p. 1, doi. 10.1371/journal.pone.0264960

By:

Quinn, Taylor R.;
Patel, Himani N.;
Koh, Kevin H.;
Haines, Brandon E.;
Norrby, Per-Ola;
Helquist, Paul;
Wiest, Olaf

Publication type:

Article