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Importance of aerosol composition and aerosol vertical profiles in global spatial variation in the relationship between PM2.5 and aerosol optical depth.
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- Atmospheric Chemistry & Physics, 2024, v. 24, n. 20, p. 11565, doi. 10.5194/acp-24-11565-2024
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TamGen: drug design with target-aware molecule generation through a chemical language model.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-53632-4
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The Magnetic Properties of Fluorenyl and tert -Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight.
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- Chemistry (2624-8549), 2024, v. 6, n. 5, p. 816, doi. 10.3390/chemistry6050049
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Modeling as a Tool to Improve Second Language Learners’ Descriptions of Non-Spontaneous Chemistry Concepts.
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- Science Education International, 2022, v. 33, n. 2, p. 181, doi. 10.33828/sei.v33.i2.6
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- Article
Wafer Flatness Modeling in Chemical Mechanical Polishing.
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- Journal of Electronic Materials, 2020, v. 49, n. 1, p. 353, doi. 10.1007/s11664-019-07799-y
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Qualitative Theory and Chemical Explanation.
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- Philosophy of Science, 2004, v. 71, n. 5, p. 1071, doi. 10.1086/428011
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Understanding TATB (1,3,5‐triamino‐2,4,6‐trinitrobenzene) thermal decomposition.
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- Propellants, Explosives, Pyrotechnics, 2024, v. 49, n. 2, p. 1, doi. 10.1002/prep.202400014
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Developing Reaction Chemistry Models from Reactive Molecular Dynamics: TATB.
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- Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 8, p. 1, doi. 10.1002/prep.202100386
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- Article
A Micromechanics Pressurization Model for Cookoff.
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- Propellants, Explosives, Pyrotechnics, 2022, v. 47, n. 2, p. 1, doi. 10.1002/prep.202100155
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Coupled Mechanical−Thermal Model for Numerical Simulations of Polymer−Bonded Explosives under Low−Velocity Impacts.
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- Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 5, p. 823, doi. 10.1002/prep.201900345
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Multiscale Theory, Simulation, and Experiment in Energetic Materials: Getting Right Answers for Correct Reasons.
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- Propellants, Explosives, Pyrotechnics, 2020, v. 45, n. 2, p. 168, doi. 10.1002/prep.202080231
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Detailed Chemical Kinetic Models for Nanothermites Combustion.
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- Propellants, Explosives, Pyrotechnics, 2019, v. 44, n. 1, p. 41, doi. 10.1002/prep.201800115
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Theoretical Contribution towards Understanding Specific Behaviour of "Simple" Protein‐film Reactions in Square‐wave Voltammetry.
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- Electroanalysis, 2019, v. 31, n. 3, p. 545, doi. 10.1002/elan.201800739
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- Article
Construction of A High‐Flux Protein Transport Channel Inspired by the Nuclear Pore Complex.
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- Angewandte Chemie, 2021, v. 133, n. 46, p. 24648, doi. 10.1002/ange.202110273
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- Article
A Visible‐Light‐Regulated Chloride Transport Channel Inspired by Rhodopsin.
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- Angewandte Chemie, 2021, v. 133, n. 6, p. 2928, doi. 10.1002/ange.202012984
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The Active Site of a Prototypical "Rigid" Drug Target is Marked by Extensive Conformational Dynamics.
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- Angewandte Chemie, 2020, v. 132, n. 51, p. 23116, doi. 10.1002/ange.202009348
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Towards a Single Chemical Model for Understanding Lanthanide Hexaborides.
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- Angewandte Chemie, 2020, v. 132, n. 50, p. 22873, doi. 10.1002/ange.202010638
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Resistive Switching of Perovskite‐Type Oxides Using the Hebb–Wagner Polarization Method.
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- Advanced Engineering Materials, 2023, v. 25, n. 18, p. 1, doi. 10.1002/adem.202201741
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- Article
Co-pyrolysis of poly (methyl methacrylate) and sugarcane bagasse evaluated through multiple kinetic analysis methods.
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- Journal of Thermal Analysis & Calorimetry, 2024, v. 149, n. 17, p. 9353, doi. 10.1007/s10973-024-13396-x
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- Article
New hydrogen-bonded liquid crystal supramolecular systems: role of (+ I)-alkoxy substituents in promoting molecular ordering.
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- Journal of Thermal Analysis & Calorimetry, 2024, v. 149, n. 14, p. 7225, doi. 10.1007/s10973-024-13254-w
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A study on the abnormal thermal behaviors of barkinite by ReaxFF molecular dynamics simulation.
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- Journal of Thermal Analysis & Calorimetry, 2023, v. 148, n. 22, p. 12421, doi. 10.1007/s10973-023-12560-z
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Experimental investigations on laminar burning velocity variation of CH<sub>4</sub> + air mixtures at elevated temperatures with CO<sub>2</sub> and N<sub>2</sub> dilution.
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- Journal of Thermal Analysis & Calorimetry, 2023, v. 148, n. 6, p. 2517, doi. 10.1007/s10973-022-11917-0
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Experimental and kinetic investigations of double-effect oxygen carriers for chemical looping gasification.
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- Journal of Thermal Analysis & Calorimetry, 2023, v. 148, n. 3, p. 867, doi. 10.1007/s10973-022-11781-y
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Physicochemical properties and thermal behavior of nitrocellulose granules with eutectic mixtures of stabilizers.
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- Journal of Thermal Analysis & Calorimetry, 2022, v. 147, n. 13, p. 7421, doi. 10.1007/s10973-021-11042-4
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Isoconversional analysis of kinetic pyrolysis of virgin polystyrene and its two real-world packaging wastes.
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- Journal of Thermal Analysis & Calorimetry, 2022, v. 147, n. 2, p. 1421, doi. 10.1007/s10973-020-10411-9
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Coupling RSM with soot model for the study of soot formation in a momentum-dominated strained jet flames.
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- Journal of Thermal Analysis & Calorimetry, 2020, v. 141, n. 6, p. 2369, doi. 10.1007/s10973-020-09649-0
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Numerical investigation of flame propagation in pulse detonation engine with variation of obstacle clearance.
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- Journal of Thermal Analysis & Calorimetry, 2020, v. 140, n. 5, p. 2485, doi. 10.1007/s10973-019-08948-5
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Artificial neural network model for the evaluation of chemical kinetics in thermally induced solid-state reaction.
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- Journal of Thermal Analysis & Calorimetry, 2019, v. 138, n. 1, p. 451, doi. 10.1007/s10973-019-08232-6
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Equivalent analysis of the explosion overpressure of gasoline vapor–air mixture by using isooctane equivalence ratio.
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- Journal of Thermal Analysis & Calorimetry, 2019, v. 137, n. 5, p. 1775, doi. 10.1007/s10973-019-08100-3
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Pyrolysis mechanism of a β-O-4 type lignin dimer model compound.
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- Journal of Thermal Analysis & Calorimetry, 2016, v. 123, n. 1, p. 501, doi. 10.1007/s10973-015-4944-y
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Validation of the estimation of oxidation induction time from non-isothermal DSC measurements.
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- Journal of Thermal Analysis & Calorimetry, 2014, v. 118, n. 2, p. 919, doi. 10.1007/s10973-014-3710-x
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Interaction of new butyltin citrate complex with lipid model membrane and DNA.
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- Journal of Thermal Analysis & Calorimetry, 2014, v. 118, n. 2, p. 967, doi. 10.1007/s10973-014-3805-4
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Applicability of Kissinger model in nonisothermal crystallization assessed using a computer simulation method.
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- Journal of Thermal Analysis & Calorimetry, 2014, v. 117, n. 2, p. 783, doi. 10.1007/s10973-014-3751-1
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Devolatilization behaviour and pyrolysis kinetic modelling of Spanish biomass fuels.
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- Journal of Thermal Analysis & Calorimetry, 2013, v. 113, n. 2, p. 569, doi. 10.1007/s10973-012-2747-y
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Toward a general theory of heterogeneous reactions.
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- Journal of Thermal Analysis & Calorimetry, 2013, v. 113, n. 2, p. 561, doi. 10.1007/s10973-012-2754-z
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Thermal, phase transition, and thermal kinetics studies of carbamazepine.
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- Journal of Thermal Analysis & Calorimetry, 2013, v. 111, n. 3, p. 1999, doi. 10.1007/s10973-012-2214-9
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Extended study of crystallization kinetics for Se-Te glasses.
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- Journal of Thermal Analysis & Calorimetry, 2013, v. 111, n. 1, p. 161, doi. 10.1007/s10973-012-2347-x
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The effect of particle size on the thermal decomposition kinetics of potassium bromate.
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- Journal of Thermal Analysis & Calorimetry, 2012, v. 108, n. 3, p. 1171, doi. 10.1007/s10973-011-1733-0
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Geometric effects control isothermal oxidation of graphite flakes.
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- Journal of Thermal Analysis & Calorimetry, 2012, v. 108, n. 3, p. 1141, doi. 10.1007/s10973-012-2302-x
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Nanostructures on surfaces by ion irradiation.
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- Pure & Applied Chemistry, 2011, v. 83, n. 11, p. 2003, doi. 10.1351/PAC-CON-11-03-05
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Peptide models in the study of the mechanism of carcinogenesis by heavy metals.
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- Pure & Applied Chemistry, 2011, v. 83, n. 9, p. 1751, doi. 10.1351/PAC-CON-10-11-14
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- Article
Modeling and FE simulation of coupled water diffusion and viscoelasticity in relaxation tests of polyamide 6.
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- Continuum Mechanics & Thermodynamics, 2024, v. 36, n. 4, p. 935, doi. 10.1007/s00161-024-01305-4
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Thermo-oxidative aging of natural rubber: experimental study and a thermodynamically consistent mechanical-chemical-diffusion model.
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- Continuum Mechanics & Thermodynamics, 2024, v. 36, n. 6, p. 1579, doi. 10.1007/s00161-024-01317-0
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Modeling chemical reactions in porous media: a review.
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- Continuum Mechanics & Thermodynamics, 2021, v. 33, n. 6, p. 2279, doi. 10.1007/s00161-021-01049-5
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Effective visco-elastic models of tough, doubly cross-linked, single-network polyvinyl alcohol (PVA) hydrogels: Additively separable fractional derivative-based models for chemical and physical cross-links.
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- Continuum Mechanics & Thermodynamics, 2021, v. 33, n. 6, p. 2315, doi. 10.1007/s00161-020-00874-4
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Antioxidant activity of thiamine and its structural analogs in reactions with electrochemically generated hydroxyl radicals and hydrogen peroxide.
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- Theoretical & Experimental Chemistry, 2011, v. 47, n. 1, p. 55, doi. 10.1007/s11237-011-9185-y
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Quantum-chemical modeling of the mechanism for reaction of arenesulfonyl chlorides with α-amino acids.
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- Theoretical & Experimental Chemistry, 2011, v. 47, n. 1, p. 61, doi. 10.1007/s11237-011-9186-x
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Reactivity of micelle-forming 1-alkyl-3(1-oximinoethyl)pyridinium bromides in acyl group transfer reactions.
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- Theoretical & Experimental Chemistry, 2011, v. 47, n. 1, p. 21, doi. 10.1007/s11237-011-9179-9
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Mechanism of the Reaction of Picryl Iodide with 4-[4-(Dimethylamino)styryl]pyridine.
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- Theoretical & Experimental Chemistry, 2005, v. 41, n. 4, p. 253, doi. 10.1007/s11237-005-0047-3
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Quantum-Chemical Modelling of the Electronic Structure and the Chemical Bond in Multiwalled Nanotubes Based on Metal Diborides.
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- Theoretical & Experimental Chemistry, 2003, v. 39, n. 1, p. 1, doi. 10.1023/A:1022937824976
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- Article