Works about CHEMICAL models

Results: 3047

An inorganic "non-targeted" characterization platform for comprehensive monitoring of elements in surface water.

Published in:

Environmental Sciences Europe, 2025, v. 37, n. 1, p. 1, doi. 10.1186/s12302-025-01113-w

By:

Tirez, Kristof;
Dehaspe, Joni;
Van Stappen, Jeroen;
Joris, Ingeborg;
Vanhoof, Christine;
Voorspoels, Stefan;
Annys, Johan

Publication type:

Article

Energy Efficiency Limit in CO‐to‐Ethylene Electroreduction and the Method to Advance Toward.

Published in:

Angewandte Chemie, 2025, v. 137, n. 21, p. 1, doi. 10.1002/ange.202502690

By:

Zhang, Jin;
Jiang, Haoyang;
Zhao, Xiaotong;
Liu, Zhaoyang;
Li, Le;
Ding, Weiping;
Zhong, Miao

Publication type:

Article

Simulation of optimal linear control for stabilizing chaotic behavior in a chemical reaction model.

Published in:

Journal of Mathematical Chemistry, 2025, v. 63, n. 6, p. 1447, doi. 10.1007/s10910-025-01723-y

By:

Faria, Henrique Antonio Mendonça;
Capela, Jorge Manuel Vieira;
Chavarette, Fabio Roberto

Publication type:

Article

高放废物地质处置场址地下水化学研究进展.

Published in:

World Nuclear Geoscience, 2025, n. 2, p. 343, doi. 10.3969/j.issn.1672-0636.2025.02.010

By:

田震;
李杰彪;
周志超;
直越昊

Publication type:

Article

Construction of a Chemical Kinetic Mechanism of Five-Component Surrogate Fuel for RP-3 Kerosene.

Published in:

Applied Sciences (2076-3417), 2025, v. 15, n. 9, p. 4971, doi. 10.3390/app15094971

By:

Dai, Changxuan;
Zheng, Zhaolei;
Chen, Qin

Publication type:

Article

Large reductions in satellite-derived and modelled European lower-tropospheric ozone during and after the COVID-19 pandemic (2020–2022).

Published in:

Atmospheric Chemistry & Physics, 2025, v. 25, n. 8, p. 4391, doi. 10.5194/acp-25-4391-2025

By:

Pimlott, Matilda A.;
Pope, Richard J.;
Kerridge, Brian J.;
Siddans, Richard;
Latter, Barry G.;
Ventress, Lucy J.;
Feng, Wuhu;
Chipperfield, Martyn P.

Publication type:

Article

Inside Cover Picture.

Published in:: Chinese Journal of Chemistry, 2025, v. 43, n. 11, p. 1214, doi. 10.1002/cjoc.70077
Publication type:: Article

Multi‐modal Homogeneous Chemical Reaction Performance Prediction with Graph and Chemical Language Information.

Published in:

Chinese Journal of Chemistry, 2025, v. 43, n. 11, p. 1230, doi. 10.1002/cjoc.202401186

By:

Wang, Shen;
Zhao, Weiren;
Liu, Yining;
Li, Yang

Publication type:

Article

Comparative activity of dimethyl fumarate derivative IDMF in three models relevant to multiple sclerosis and psoriasis.

Published in:

FEBS Open Bio, 2025, v. 15, n. 5, p. 754, doi. 10.1002/2211-5463.13969

By:

He, Yulin;
Gong, Guiyi;
Quijas, Geovani;
Lee, Simon Ming‐Yuen;
Chaudhuri, Ratan K.;
Bojanowski, Krzysztof

Publication type:

Article

Labels as a feature: Network homophily for systematically annotating human GPCR drug-target interactions.

Published in:

Nature Communications, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41467-025-59418-6

By:

Hansson, Frederik G.;
Madsen, Niklas Gesmar;
Hansen, Lea G.;
Jakočiūnas, Tadas;
Lengger, Bettina;
Keasling, Jay D.;
Jensen, Michael K.;
Acevedo-Rocha, Carlos G.;
Jensen, Emil D.

Publication type:

Article

Functional Identification of Catalytic Metal Ion Binding Sites within RNA.

Published in:

PLoS Biology, 2005, v. 3, n. 8, p. 1, doi. 10.1371/journal.pbio.0030277

By:

Hougland, James L;
Kravchuk, Alexander V;
Herschlag, Daniel;
Piccirilli, Joseph A

Publication type:

Article

Cure Kinetics and Modeling of an Epoxy Resin Cross-Linked in the Presence of Two Different Diamine Hardeners.

Published in:

Polymer Engineering & Science, 2005, v. 45, n. 12, p. 1581, doi. 10.1002/pen.20274

By:

Lahlali, D.;
Naffakh, M.;
Dumon, M.

Publication type:

Article

Hydrolysis effects on the molecular weight degradation of condensation polymers as estimated from their prior drying condition.

Published in:

Polymer Engineering & Science, 1996, v. 36, n. 16, p. 2135, doi. 10.1002/pen.10610

By:

Sudduth, Richard D.

Publication type:

Article

A DIFFERENT LOOK AT THE QUALITY OF MODELED THREE-DIMENSIONAL PROTEIN STRUCTURES.

Published in:

Journal of Bioinformatics & Computational Biology, 2008, v. 6, n. 2, p. 335, doi. 10.1142/S0219720008003424

By:

POLEKSIC, ALEKSANDAR;
FIENUP, MARK;
DANZER, JOSEPH F.;
DEBE, DEREK A.

Publication type:

Article

Understanding TATB (1,3,5‐triamino‐2,4,6‐trinitrobenzene) thermal decomposition.

Published in:

Propellants, Explosives, Pyrotechnics, 2024, v. 49, n. 2, p. 1, doi. 10.1002/prep.202400014

By:

Moore, Jason S.;
Morrison, Keith D.;
Burnham, Alan K.;
Racoveanu, Ana;
Reynolds, John G.;
Koroglu, Batikan;
Coffee, Keith R.

Publication type:

Article

Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB.

Published in:: Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202100386
Publication type:: Article

A Micromechanics Pressurization Model for Cookoff.

Published in:

Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 2, p. 1, doi. 10.1002/prep.202100155

By:

Hobbs, Michael L.;
Brown, Judith A.;
Kaneshige, Michael J.;
Aviles‐Ramos, Cuauhtemoc

Publication type:

Article

Coupled Mechanical−Thermal Model for Numerical Simulations of Polymer−Bonded Explosives under Low−Velocity Impacts.

Published in:

Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 5, p. 823, doi. 10.1002/prep.201900345

By:

Xiao, Youcai;
Fan, Chenyang;
Wang, Zhijun;
Sun, Yi

Publication type:

Article

Multiscale Theory, Simulation, and Experiment in Energetic Materials: Getting Right Answers for Correct Reasons.

Published in:

Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 2, p. 168, doi. 10.1002/prep.202080231

By:

Fried, Laurence E.;
Sewell, Tommy;
Udaykumar, H. S.

Publication type:

Article

Detailed Chemical Kinetic Models for Nanothermites Combustion.

Published in:

Propellants, Explosives, Pyrotechnics, 2019, v. 44, n. 1, p. 41, doi. 10.1002/prep.201800115

By:

Catoire, Laurent

Publication type:

Article

Syn vs. Anti? What Controls Addition Stereochemistry in Chlorolactonization.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 1, p. 1, doi. 10.1002/chem.202403108

By:

Dzurka Camelio, Emily R.;
Maday, Mitchell;
Sarkar, Aritra;
Jackson, James E.;
Borhan, Babak

Publication type:

Article

Acid‐catalyzed Transformation of Nitrite to Nitric Oxide on Copper(II)−Cobalt(II) Centers in a Bimetallic Complex.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 53, p. 1, doi. 10.1002/chem.202402295

By:

Biswas, Jyotiprokash;
Kulbir, fnm/>;
Bhardwaj, Prabhakar;
Ghosh, Somnath;
Chandra Sahoo, Subash;
Apfel, Ulf‐Peter;
Kumar, Pankaj

Publication type:

Article

The Unimolecular Decomposition Mechanism of Trimethyl Phosphate.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 49, p. 1, doi. 10.1002/chem.202401750

By:

Kanayama, Keisuke;
Nakamura, Hisashi;
Maruta, Kaoru;
Bodi, Andras;
Hemberger, Patrick

Publication type:

Article

Trans‐Concerted Addition to Alkynes: the case of Ynamide Silylzincation.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 43, p. 1, doi. 10.1002/chem.202401751

By:

Guégan, Frédéric;
Chemla, Fabrice;
Ferreira, Franck;
Gérard, Hélène;
Perez‐Luna, Alejandro;
Halbert, Stéphanie

Publication type:

Article

Mechanistic Insights into the Discharge Processes of Li−CO2 Batteries.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 28, p. 1, doi. 10.1002/chem.202400414

By:

Zhang, Xinxin;
Luo, Tingting;
Wang, Yu;
Li, Yafei

Publication type:

Article

Caffeine Biodegradation by Cytochrome P450 1A2. What Determines the Product Distributions?

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 32, p. 1, doi. 10.1002/chem.202203875

By:

Mokkawes, Thirakorn;
de Visser, Sam P.

Publication type:

Article

Quantum Bio‐Inorganic Chemistry (QBIC) Society Special Collection.

Published in:

Chemistry - A European Journal, 2022, v. 28, n. 49, p. 1, doi. 10.1002/chem.202202185

By:

Rulíšek, Lubomír;
Gruden, Maja;
Orio, Maylis;
Deeth, Robert J.

Publication type:

Article

Kinetic models of photosystem II should accommodate the effect of donor side quenching on variable chlorophyll a fluorescence in the microseconds time range.

Published in:

Photosynthesis Research, 2009, v. 102, n. 1, p. 99, doi. 10.1007/s11120-009-9477-4

By:

Wim Vredenberg

Publication type:

Article

Characterisation of physicochemical properties of ((As2Se3)0.6(AgI)0.4)100−x(GeTe)x chalcohalide glasses for infrared devices: effect of GeTe addition.

Published in:

Journal of Materials Science: Materials in Electronics, 2022, v. 33, n. 17, p. 14086, doi. 10.1007/s10854-022-08339-x

By:

Boukhris, Imed

Publication type:

Article

Preparation of a finely patterned LaNiO film via chemical modification.

Published in:

Journal of Materials Science: Materials in Electronics, 2016, v. 27, n. 5, p. 5211, doi. 10.1007/s10854-016-4415-7

By:

Jia, Jiqiang;
Zhao, Gaoyang;
Wang, Xin;
Lei, Li

Publication type:

Article

Uranyl Retention on Quartz—New Experimental Data and Blind Prediction Using an Existing Surface Complexation Model.

Published in:

Aquatic Geochemistry, 2009, v. 15, n. 3, p. 443, doi. 10.1007/s10498-009-9060-9

By:

Florian Huber;
Johannes Lützenkirchen

Publication type:

Article

Thermally stable and organosoluble binaphthylene-based poly(urea-ether-imide)s: one-pot preparation and characterization.

Published in:

Polymers for Advanced Technologies, 2008, v. 19, n. 8, p. 1040, doi. 10.1002/pat.1072

By:

Behniafar, Hossein;
Haghighat, Sara

Publication type:

Article

Ionic liquids as novel and green media for clean synthesis of soluble aromatic-aliphatic poly(amide-ester)s containing hydroxynaphthalene urazole moiety.

Published in:

Polymers for Advanced Technologies, 2008, v. 19, n. 8, p. 1015, doi. 10.1002/pat.1069

By:

Mallakpour, Shadpour;
Rafiee, Zahra

Publication type:

Article

Influence of welding position and dilution on mechanical properties and strengthening design of flux cored arc weld metal for high manganese steels.

Published in:

International Journal of Advanced Manufacturing Technology, 2024, v. 130, n. 7/8, p. 3509, doi. 10.1007/s00170-023-12765-4

By:

Park, Sukil;
Won, Juyeon;
Yoo, Seungmin;
Moon, Byungrok;
Kim, Cheolhee;
Kang, Namhyun

Publication type:

Article

Study on the formation and development of the white layer in the erosive propellant gas.

Published in:

International Journal of Advanced Manufacturing Technology, 2023, v. 128, n. 1/2, p. 243, doi. 10.1007/s00170-023-11875-3

By:

Zhang, Wenhao;
Yu, Yonggang

Publication type:

Article

Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 9, p. 1, doi. 10.1007/s00214-023-03031-7

By:

Flores-Holguín, Norma;
Frau, Juan;
Glossman-Mitnik, Daniel

Publication type:

Article

Electrophilicity-based charge transfer for developing aquatic-quantitative structure toxicity relationships (Aqua-QSTR).

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 4, p. 1, doi. 10.1007/s00214-023-02977-y

By:

Arif, Zeeshan;
Singh, Prakrity;
Parthasarathi, Ramakrishnan;
Padmanabhan, Jaganathan

Publication type:

Article

Edge resolvability of crystal cubic carbon structure.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02964-3

By:

Sharma, Sahil;
Bhat, Vijay Kumar;
Lal, Sohan

Publication type:

Article

A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 7, p. 1, doi. 10.1007/s00214-020-02626-8

By:

Salta, Zoi;
Kosmas, Agnie M.;
Segovia, Marc E.;
Kieninger, Martina;
Ventura, Oscar N.;
Barone, Vincenzo

Publication type:

Article

Rate rules for hydrogen abstraction reaction kinetics of polycyclic aromatic hydrocarbons and vinyl radical.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 6, p. 1, doi. 10.1007/s00214-020-02612-0

By:

Cao, Xiao-Mei;
Li, Ze-Rong;
Wang, Jing-Bo;
Li, Xiang-Yuan

Publication type:

Article

DNA cleavage by endonuclease I-DmoI: a QM/MM study and comparison with experimental data provide indications on the environmental effects.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 3, p. 1, doi. 10.1007/s00214-020-2585-0

By:

Segreto, Giuseppe E.;
Alba, Josephine;
Salvio, Riccardo;
D'Abramo, Marco

Publication type:

Article

Computational investigation on the reaction of dimethyl ether with nitric dioxide. II. Detailed chemical kinetic modeling.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2516-0

By:

Guan, Yulei;
Liu, Ru;
Lou, Junpeng;
Ma, Haixia;
Song, Jirong

Publication type:

Article

Discrimination and investigation of inhibitory patterns of flavonoids and phenolic acids on heterocyclic amine formation in chemical model systems by UPLC-MS profiling and chemometrics.

Published in:

European Food Research & Technology, 2016, v. 242, n. 3, p. 313, doi. 10.1007/s00217-015-2541-8

By:

Zeng, Maomao;
Li, Yang;
He, Zhiyong;
Qin, Fang;
Tao, Guanjun;
Zhang, Shuang;
Gao, Yahui;
Chen, Jie

Publication type:

Article

A photoactivable amino acid based on a novel functional coumarin-6-yl-alanine.

Published in:

Amino Acids, 2012, v. 43, n. 6, p. 2329, doi. 10.1007/s00726-012-1310-2

By:

Fonseca, Andrea;
Gonçalves, M.;
Costa, Susana

Publication type:

Article

Local controllability of reaction-diffusion systems around nonnegative stationary states.

Published in:

ESAIM: Control, Optimisation & Calculus of Variations, 2020, v. 26, p. 1, doi. 10.1051/cocv/2019033

By:

Le Balc'h, Kévin

Publication type:

Article

ALMA observations of CH3COCH3 and the related species CH3CHO, CH3OH, and C2H5CN in line-rich molecular cores.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2025, v. 696, p. 1, doi. 10.1051/0004-6361/202452810

By:

Li, Chuanshou;
Qin, Sheng-Li;
Liu, Tie;
Liu, Xunchuan;
Li, Xiaohu;
Chen, Li;
Liu, Hong-Li;
Xu, Fengwei;
Liu, Meizhu;
Tang, Mengyao;
Shi, Hongqiong;
Zhang, Tianwei;
Wu, Yuefang

Publication type:

Article

Cosmic-ray induced sputtering of interstellar formaldehyde ices.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2025, v. 693, p. 1, doi. 10.1051/0004-6361/202449937

By:

Faure, M.;
Bacmann, A.;
Faure, A.;
Quirico, E.;
Boduch, P.;
Domaracka, A.;
Rothard, H.

Publication type:

Article

CHEMOUT: CHEMical complexity in star-forming regions of the OUTer Galaxy: IV. ALMA observations of organic species at a galactocentric radius of ~23 kpc.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 691, p. 1, doi. 10.1051/0004-6361/202451500

By:

Fontani, F.;
Vermariën, G.;
Viti, S.;
Gigli, D.;
Colzi, L.;
Beltrán, M. T.;
Caselli, P.;
Rivilla, V. M.;
Sánchez-Monge, A.

Publication type:

Article

Gas-phase metallicity gradients in galaxies at z ∼ 6–8.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 691, p. 1, doi. 10.1051/0004-6361/202449855

By:

Venturi, G.;
Carniani, S.;
Parlanti, E.;
Kohandel, M.;
Curti, M.;
Pallottini, A.;
Vallini, L.;
Arribas, S.;
Bunker, A. J.;
Cameron, A. J.;
Castellano, M.;
Ferrara, A.;
Fontana, A.;
Gallerani, S.;
Gelli, V.;
Maiolino, R.;
Ntormousi, E.;
Pacifici, C.;
Pentericci, L.;
Salvadori, S.

Publication type:

Article

Changing disc compositions via internal photoevaporation: I. Solar-mass stars.

Published in:

Astronomy & Astrophysics / Astronomie et Astrophysique, 2024, v. 691, p. 1, doi. 10.1051/0004-6361/202348798

By:

Lienert, J. L.;
Bitsch, B.;
Henning, Th.

Publication type:

Article