Works about CHEMICAL models

Results: 3100

Toward a learnable Artificial Intelligence Model for Aerosol Chemistry and Interactions (AIMACI) based on the Multi-Head Self-Attention algorithm.

Published in:

Atmospheric Chemistry & Physics, 2025, v. 25, n. 12, p. 6197, doi. 10.5194/acp-25-6197-2025

By:

Xia, Zihan;
Zhao, Chun;
Yang, Zining;
Du, Qiuyan;
Feng, Jiawang;
Jin, Chen;
Shi, Jun;
An, Hong

Publication type:

Article

Identification of nanomolar adenosine A2A receptor ligands using reinforcement learning and structure-based drug design.

Published in:

Nature Communications, 2025, v. 16, n. 1, p. 1, doi. 10.1038/s41467-025-60629-0

By:

Thomas, Morgan;
Matricon, Pierre G.;
Gillespie, Robert J.;
Napiórkowska, Maja;
Neale, Hannah;
Mason, Jonathan S.;
Brown, Jason;
Harwood, Kaan;
Fieldhouse, Charlotte;
Swain, Nigel A.;
Geng, Tian;
O'Boyle, Noel M.;
Deflorian, Francesca;
Bender, Andreas;
de Graaf, Chris

Publication type:

Article

An open-source family of large encoder-decoder foundation models for chemistry.

Published in:

Communications Chemistry, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s42004-025-01585-0

By:

Soares, Eduardo;
Vital Brazil, Emilio;
Shirasuna, Victor;
Zubarev, Dmitry;
Cerqueira, Renato;
Schmidt, Kristin

Publication type:

Article

Quantum chemical modeling, molecular docking, and ADMET evaluation of imidazole phenothiazine hybrids.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-90495-1

By:

Shukla, Deepanjali;
Azad, Iqbal;
Sheikh, Sabahat Yasmeen;
Ali, Saud Nusrat;
Ahmad, Naseem;
Kamal, Azhar;
Faiyyaz, Mohd;
Khan, Abdul Rahman;
Ahmad, Varish;
Alghamdi, Anwar A.;
Nasibullah, Malik;
Hassan, Firoj

Publication type:

Article

Comparative assessment of structural and tear film alterations in rabbit meibomian gland dysfunction models using chemical and electrocauterization techniques.

Published in:

Scientific Reports, 2025, v. 15, n. 1, p. 1, doi. 10.1038/s41598-025-06923-9

By:

Prasad, Deeksha;
Jakati, Saumya;
Bokara, Kiran Kumar;
Basu, Sayan;
Singh, Vivek;
Donthineni, Pragnya Rao

Publication type:

Article

Dynamic site‐interconversion reduces the induction period of methanol‐to‐olefin conversion.

Published in:

AIChE Journal, 2025, v. 71, n. 8, p. 1, doi. 10.1002/aic.18865

By:

Omojola, Toyin

Publication type:

Article

Assessing Bioconcentration and Biotransformation of BDE-47 In Vitro: The Relevance of Bioavailable and Intracellular Concentrations.

Published in:

Journal of Xenobiotics, 2025, v. 15, n. 3, p. 93, doi. 10.3390/jox15030093

By:

De Oro-Carretero, Paloma;
Sanz-Landaluze, Jon

Publication type:

Article

Inversion of a Near‐Real‐Time China Gridded Hourly SO2 Emission Inventory Using Deep Learning Combined With 3D‐Variational Assimilation.

Published in:

Geophysical Research Letters, 2025, v. 52, n. 12, p. 1, doi. 10.1029/2024GL114375

By:

He, Xinyu;
Zang, Zengliang;
Li, Yi;
Liu, Ning;
Hu, Yiwen;
Liu, Lang;
You, Wei

Publication type:

Article

Comparative Analysis of Chemical Distribution Models for Quantitative In Vitro to In Vivo Extrapolation.

Published in:

Toxics, 2025, v. 13, n. 6, p. 439, doi. 10.3390/toxics13060439

By:

Lin, Hsing-Chieh;
Ford, Lucie C.;
Rusyn, Ivan;
Chiu, Weihsueh A.

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

Phase Equilibrium and Optimization Tools: Application for Enhanced Structured Lipids for Foods.

Published in:

Journal of the American Oil Chemists' Society (JAOCS), 2011, v. 88, n. 2, p. 223, doi. 10.1007/s11746-010-1665-z

By:

Santos, Moises;
Roux, Galo;
Gerbaud, Vincent

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

The problem of chemical laws: The problem of chemical laws: A. H. Lucas.

Published in:

Foundations of Chemistry, 2024, v. 26, n. 3, p. 343, doi. 10.1007/s10698-024-09518-w

By:

Accorinti, Hernan Lucas

Publication type:

Article

Atomic number and isotopy before nuclear structure: multiple standards and evolving collaboration of chemistry and physics.

Published in:

Foundations of Chemistry, 2023, v. 25, n. 1, p. 67, doi. 10.1007/s10698-022-09450-x

By:

Cat, Jordi;
Best, Nicholas W.

Publication type:

Article

Incompatible models in chemistry: the case of electronegativity.

Published in:

Foundations of Chemistry, 2019, v. 21, n. 1, p. 71, doi. 10.1007/s10698-018-09328-x

By:

Accorinti, Hernán Lucas

Publication type:

Article

Rheological properties of acid-induced carboxymethylcellulose hydrogels.

Published in:

Cellulose, 2025, v. 32, n. 2, p. 903, doi. 10.1007/s10570-024-06330-9

By:

Legrand, Gauthier;
Baeza, Guilhem P.;
Manneville, Sébastien;
Divoux, Thibaut

Publication type:

Article

Model systems for clarifying the effects of surface modification on fibre–fibre joint strength and paper mechanical properties.

Published in:

Cellulose, 2024, v. 31, n. 14, p. 8465, doi. 10.1007/s10570-024-06103-4

By:

Asta, Nadia;
Loist, Maximilian;
Reid, Michael S.;
Wågberg, Lars

Publication type:

Article

Design, optimization and modelling of a chemical recovery system for wet spinning of cellulose in sodium carbonate solutions.

Published in:

Cellulose, 2020, v. 27, n. 15, p. 8681, doi. 10.1007/s10570-020-03394-1

By:

Bialik, Marta;
Jensen, Anna;
Kotilainen, Oula;
Kulander, Ida;
Lopes, Marta

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

Toward Probing Molecular Radiolysis Behavior in Gas Cell Electron Microscopy.

Published in:

Microscopy & Microanalysis, 2024, v. 30, p. 1, doi. 10.1093/mam/ozae044.839

By:

Koo, Kunmo;
Hu, Xiaobing;
Dravid, Vinayak P

Publication type:

Article

Impact of processing conditions on microstructure, texture and chemical properties of model cheese from sheep milk.

Published in:

Food & Bioproducts Processing: Transactions of the Institution of Chemical Engineers Part C, 2019, v. 116, p. 160, doi. 10.1016/j.fbp.2019.05.003

By:

Aldalur, Ane;
Ong, Lydia;
Bustamante, María Ángeles;
Gras, Sally L.;
Barron, Luis Javier R.

Publication type:

Article

Towards a generalised physicochemical modelling framework.

Published in:

2009

By:

Batstone, D.

Publication type:

Editorial

Refinement of State-Resolved Models for Chemical Kinetics Using the Data of Trajectory Calculations.

Published in:

Fluid Dynamics, 2022, v. 57, p. S46, doi. 10.1134/S0015462822601243

By:

Kustova, E. V.;
Savelev, A. S.;
Lukasheva, A. A.

Publication type:

Article

Application of the Surface Complexation Model to the Biosorption of Cu(II) and Pb(II) ions onto Pseudomonas pseudoalcaligenes Biomass.

Published in:

Adsorption Science & Technology, 2013, v. 31, n. 1, p. 1, doi. 10.1260/0263-6174.31.1.1

By:

Liu, Ruixia;
Song, Yonghui;
Tang, Hongxiao

Publication type:

Article

Equilibrium and Kinetic Adsorption of Organic Compounds onto Organobentonite: Application of a Surface Diffusion Model.

Published in:

Adsorption Science & Technology, 2011, v. 29, n. 10, p. 1007, doi. 10.1260/0263-6174.29.10.1007

By:

Ocampo-Pérez, Raúl;
Leyva-Ramos, Roberto;
Padilla-Ortega, Erika

Publication type:

Article

Modelling Adsorption Isotherms of Binary Mixtures of Carbon Dioxide, Methane and Nitrogen.

Published in:

Adsorption Science & Technology, 2011, v. 29, n. 1, p. 59, doi. 10.1260/0263-6174.29.1.59

By:

Castro, Martín;
Martínez, Alejandro;
Gil-Villegas, Alejandro

Publication type:

Article

Effect of Stabilizing Ligand on the Catalytic Properties of Copper Sulfide Nanoclusters in CO Oxidation.

Published in:

Kinetics & Catalysis, 2024, v. 65, n. 4, p. 347, doi. 10.1134/S0023158424601785

By:

Bandurist, P. S.;
Pichugina, D. A.

Publication type:

Article

Activation of H2 Molecules on Platinum and Platinum–Vanadium Clusters: DFT Quantum Chemical Modeling.

Published in:

Kinetics & Catalysis, 2023, v. 64, n. 5, p. 588, doi. 10.1134/S0023158423050075

By:

Panina, N. S.;
Buslaeva, T. M.;
Fischer, A. I.

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

Feature Papers in Photochemistry.

Published in:

Photochem, 2024, v. 4, n. 4, p. 511, doi. 10.3390/photochem4040032

By:

Guzman, Marcelo I.

Publication type:

Article

Numerical Study of Sodium Bicarbonate Production in Industrial Bubble Columns.

Published in:

Journal of Chemical & Petroleum Engineering, 2024, v. 58, n. 2, p. 391, doi. 10.22059/jchpe.2024.379711.1545

By:

Humadi, Jasim;
Rasheed, Ekehwanh

Publication type:

Article

Core to Cosmic Edge: SIMBA-C 's New Take on Abundance Profiles in the Intragroup Medium at z = 0.

Published in:

Universe (2218-1997), 2025, v. 11, n. 2, p. 47, doi. 10.3390/universe11020047

By:

Padawer-Blatt, Aviv;
Shao, Zhiwei;
Hough, Renier T.;
Rennehan, Douglas;
Barré, Ruxin;
Saeedzadeh, Vida;
Babul, Arif;
Davé, Romeel;
Kobayashi, Chiaki;
Cui, Weiguang;
Mernier, François;
Gozaliasl, Ghassem

Publication type:

Article

Molecular Formation in Low-Metallicity Hot Cores.

Published in:

Universe (2218-1997), 2024, v. 10, n. 7, p. 290, doi. 10.3390/universe10070290

By:

Sobhy, Yara;
Nomura, Hideko;
Yamamoto, Tetsuo;
Shalabeia, Osama

Publication type:

Article

Mathematical Models of Chiral Symmetry-breaking – A Review of General Theories, and Adiabatic Approximations of the APED System.

Published in:

Origins of Life & Evolution of the Biosphere, 2022, v. 52, n. 4, p. 183, doi. 10.1007/s11084-022-09631-w

By:

Diniz, Priscila C.;
Wattis, Jonathan A. D.;
da Costa, Fernando P.

Publication type:

Article

Histidine Self-assembly and Stability on Mineral Surfaces as a Model of Prebiotic Chemical Evolution: An Experimental and Computational Approach.

Published in:

Origins of Life & Evolution of the Biosphere, 2021, v. 51, n. 2, p. 117, doi. 10.1007/s11084-021-09606-3

By:

Madrigal-Trejo, D.;
Villanueva-Barragán, P.S.;
Zamudio-Ramírez, R.;
Cervantes-de la Cruz, K. E.;
Mejía-Luna, I.;
Chacón-Baca, E.;
Negrón-Mendoza, A.;
Ramos-Bernal, S.;
Heredia-Barbero, A.

Publication type:

Article

Toward Molecular Cooperation by De Novo Peptides.

Published in:

Origins of Life & Evolution of the Biosphere, 2021, v. 51, n. 1, p. 71, doi. 10.1007/s11084-021-09603-6

By:

Sibilska-Kaminski, Izabela K.;
Yin, John

Publication type:

Article

Chiral Recognition in Cold Gas-Phase Cluster Ions of Carbohydrates and Tryptophan Probed by Photodissociation.

Published in:

Origins of Life & Evolution of the Biosphere, 2018, v. 48, n. 4, p. 395, doi. 10.1007/s11084-019-09574-9

By:

Nguyen, Doan Thuc;
Fujihara, Akimasa

Publication type:

Article

Carbonate radical ion as a key driver of rapid atmospheric sulfate formation.

Published in:

NPJ Climate & Atmospheric Science, 2025, v. 8, n. 1, p. 1, doi. 10.1038/s41612-025-00905-4

By:

Liu, Yangyang;
Li, Xiao;
Ge, Qiuyue;
Fang, Xiaozhong;
Wang, Tao;
You, Wenbo;
Wang, Wei;
Xie, Lifang;
Li, Kejian;
Gong, Kedong;
Yang, Le;
Wang, Runbo;
Wang, Jilun;
Wang, Licheng;
Ma, Minglu;
Huang, Tingting;
Fu, Hongbo;
Chen, Jianmin;
Dong, Xinyi;
Zhang, Liwu

Publication type:

Article

烘烤过程烟叶物理状态与主要化学成分的协同变化.

Published in:

Journal of Henan Agricultural Sciences, 2021, v. 50, n. 11, p. 172, doi. 10.15933/j.cnki.1004‐3268.2021.11.020

By:

刘伟;
过伟民;
徐磊;
袁帅;
周汉平;
王广山;
黄锐;
段玉锋;
付飞

Publication type:

Article

A Conrad-határfelület a Pannon-medencében (magyarországi adatok).

Published in:

Hungarian Geophysics / Magyar Geofizika, 2022, v. 63, n. 4, p. 190

By:

KISS, J.

Publication type:

Article

Developing visible near-infrared spectroscopy calibration equations to predict the chemical composition of feces and nutrient digestibility based on pig fecal spectra.

Published in:

Journal of Animal Science, 2024, v. 102, p. 245, doi. 10.1093/jas/skae234.283

By:

Huaigang Lei;
Qianru Hui;
Mejicanos, Gustavo;
Beens, Laura;
Nur Rothy, Jannatun Nesa;
Saikia, Ankita;
Bergsma, Rob;
Rajendiran, Ethendar;
Nyachoti, C. Martin;
Chengbo Yang;
Rodas-Gonzalez, Argenis

Publication type:

Article

Driving to K-town: the quest for quality binding constants.

Published in:

Supramolecular Chemistry, 2023, v. 34, n. 9/10, p. 320, doi. 10.1080/10610278.2024.2359949

By:

Flood, Amar H.;
Griend, Douglas A. Vander;
Thordarson, Pall

Publication type:

Article

Machine learning is coming.

Published in:

Supramolecular Chemistry, 2023, v. 34, n. 7/8, p. 260, doi. 10.1080/10610278.2024.2342877

By:

Shuluk, Julia R.;
Metola, Pedro;
Anslyn, Eric V.

Publication type:

Article

Indistinguishability of the models of molecular self-assembly.

Published in:

Supramolecular Chemistry, 2013, v. 25, n. 4, p. 199, doi. 10.1080/10610278.2012.752090

By:

Evstigneev, MaximP.;
Buchelnikov, AnatolyS.;
Kostjukov, ViktorV.;
Pashkova, IrinaS.;
Evstigneev, VladyslavP.

Publication type:

Article

ANALYSIS OF RANDOM AND SYSTEMATIC ERROR EFFECTS ON UNCERTAINTY PROPAGATION IN PROCESS DESIGN AND SIMULATION USING DISTRIBUTION TAIL CHARACTERIZATION.

Published in:

Chemical Engineering Communications, 2004, v. 191, n. 2, p. 278, doi. 10.1080/00986440490261890

By:

VASQUEZ, V. R.;
WHITING, W. B.

Publication type:

Article

Calculation of the Thermophysical Properties of Low-Temperature Bismuth Plasma.

Published in:

Plasma Physics Reports, 2022, v. 48, n. 10, p. 1087, doi. 10.1134/S1063780X22600669

By:

Apfelbaum, E. M.

Publication type:

Article

Construction of Chemical Models of a Partially Ionized Atomic Plasma Based on Exact Asymptotic Expansions.

Published in:

Plasma Physics Reports, 2001, v. 27, n. 4, p. 347, doi. 10.1134/1.1364555

By:

Khomkin, A. L.;
Vorob’ev, V. S.;
Mulenko, I. A.;
Oleınikova, E. N.

Publication type:

Article

Construction and validation of a detailed gas-phase chemical reaction model for ammonium-dinitramide based ionic liquids.

Published in:

Science & Technology of Energetic Materials, 2020, v. 81, n. 2, p. 53

By:

Noboru Itouyam;
Yu-ichiro Izato;
Atsumi Miyake;
Hiroto Habu

Publication type:

Article

Quantum-Chemical and Experimental Study on the Interactions between the Magnetic Core and the Molecular Shell of Cobalt Ferrite Nanoparticles in Aqueous Suspensions.

Published in:

Analytical Letters, 2024, v. 57, n. 4, p. 503, doi. 10.1080/00032719.2023.2189732

By:

Les, Anda;
Ardeleanu, Helmina;
Grigoras, Marian;
Motrescu, Iuliana;
Creanga, Dorina;
Pricop, Daniela

Publication type:

Article

卫星观测在甲烷排放清单校核中的应用.

Published in:

Journal of Remote Sensing, 2024, v. 28, n. 8, p. 1940, doi. 10.11834/jrs.20243350

By:

张, 羽中;
毛, 慧琴;
陈, 翠红;
梁, 若思

Publication type:

Article