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An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling

Pure and applied chemistry, 2017-05, Vol.89 (5), p.597-643

2017

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Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium Calculations

Transport in porous media, 2020-06, Vol.133 (2), p.161-204

2020

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Implementing an Equation of State without Derivatives: teqp

Industrial & engineering chemistry research, 2022-05, Vol.61 (17), p.6010-6027

2022

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Inverse chemical equilibrium problems: General formulation and algorithm

Chemical engineering science, 2022-04, Vol.252, p.117162, Article 117162

2022

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Stoichiometric and non-stoichiometric methods for modeling gasification and other reaction equilibria: A review of their foundations and their interconvertibility

Renewable & sustainable energy reviews, 2024-01, Vol.189, p.113935, Article 113935

2024

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Towards a Model-Based Interpretation of Measurements of Mineralogical and Chemical Compositions

Mathematical geosciences, 2024-08, Vol.56 (6), p.1285-1302

2024

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Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

Advances in water resources, 2016-02, Vol.88, p.231-240

2016

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Thermodynamic Properties of Aqueous Species Calculated Using the HKF Model: How Do Different Thermodynamic and Electrostatic Models for Solvent Water Affect Calculated Aqueous Properties?

Geofluids, 2019-01, Vol.2019 (2019), p.1-24

2019

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Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling

Geochimica et cosmochimica acta, 2014-04, Vol.131, p.301-322

2014

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GeoProp: A thermophysical property modelling framework for single and two-phase geothermal geofluids

Geothermics, 2025-01, Vol.125, p.103146, Article 103146

2025

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Accelerated reactive transport simulations in heterogeneous porous media using Reaktoro and Firedrake

Computational geosciences, 2022-04, Vol.26 (2), p.295-327

2022

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Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculations

Chemical geology, 2016-10, Vol.437, p.170-181

2016

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Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations

Advances in water resources, 2016-10, Vol.96, p.405-422

2016

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A chemical kinetics algorithm for geochemical modelling

Applied geochemistry, 2015-04, Vol.55, p.46-61

2015

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A robust and efficient numerical method for multiphase equilibrium calculations: Application to CO2–brine–rock systems at high temperatures, pressures and salinities

Advances in water resources, 2013-12, Vol.62, p.409-430

2013

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Calculating thermophysical fluid properties during geothermal energy production with NESS and Reaktoro

Geothermics, 2017-11, Vol.70, p.146-154

2017

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Correction to: Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium Calculations

Transport in porous media, 2020-06, Vol.133 (2), p.205-206

2020

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Neurotoxic effects of sublethal concentrations of cyanobacterial extract containing anatoxin-a(s) on Nauphoeta cinerea cockroaches

Ecotoxicology and environmental safety, 2019-04, Vol.171, p.138-145

2019

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Entomotoxic Activity of Prasiola crispa (Antarctic Algae) in Nauphoeta cinerea Cockroaches: Identification of Main Steroidal Compounds

Marine drugs, 2019-10, Vol.17 (10), p.573

2019

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Chemical and functional analyses of Rhinella icterica (Spix, 1824) toad secretion screened on contractions of the heart and oviduct in Locusta migratoria

Journal of insect physiology, 2021-02, Vol.129, p.104192, Article 104192

2021

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Modulation of octopaminergic and cholinergic pathways induced by Caatinga tree Manilkara rufula chemical compounds in Nauphoeta cinerea cockroaches

Pesticide biochemistry and physiology, 2020-10, Vol.169, p.104651-104651, Article 104651

2020

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The Insecticidal Activity of Rhinella schneideri (Werner, 1894) Paratoid Secretion in Nauphoeta cinerea Cocroaches

Toxins, 2020-10, Vol.12 (10), p.630

2020

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Chemical and Pharmacological Screening of Rhinella icterica (Spix 1824) Toad Parotoid Secretion in Avian Preparations

Toxins, 2020-06, Vol.12 (6), p.396

2020

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ThermoFun: A C++/Python library for computing standard thermodynamic properties of substances and reactions across wide ranges of temperatures and pressures

Journal of open source software, 2023-03, Vol.8 (83), p.4624

2023

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Learning logic through computer-based games

Proceedings of the 10th International Conference on Education Technology and Computers, 2018, p.235-239

2018

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An overview of computational methods for chemical equilibrium and kinetic calculations for geochemical and reactive transport modeling

Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium Calculations

Implementing an Equation of State without Derivatives: teqp

Inverse chemical equilibrium problems: General formulation and algorithm

Stoichiometric and non-stoichiometric methods for modeling gasification and other reaction equilibria: A review of their foundations and their interconvertibility

Towards a Model-Based Interpretation of Measurements of Mineralogical and Chemical Compositions

Computational methods for reactive transport modeling: A Gibbs energy minimization approach for multiphase equilibrium calculations

Thermodynamic Properties of Aqueous Species Calculated Using the HKF Model: How Do Different Thermodynamic and Electrostatic Models for Solvent Water Affect Calculated Aqueous Properties?

Efficient chemical equilibrium calculations for geochemical speciation and reactive transport modelling

GeoProp: A thermophysical property modelling framework for single and two-phase geothermal geofluids

Accelerated reactive transport simulations in heterogeneous porous media using Reaktoro and Firedrake

Enabling Gibbs energy minimization algorithms to use equilibrium constants of reactions in multiphase equilibrium calculations

Computational methods for reactive transport modeling: An extended law of mass-action, xLMA, method for multiphase equilibrium calculations

A chemical kinetics algorithm for geochemical modelling

A robust and efficient numerical method for multiphase equilibrium calculations: Application to CO2–brine–rock systems at high temperatures, pressures and salinities

Calculating thermophysical fluid properties during geothermal energy production with NESS and Reaktoro

Correction to: Accelerating Reactive Transport Modeling: On-Demand Machine Learning Algorithm for Chemical Equilibrium Calculations

Neurotoxic effects of sublethal concentrations of cyanobacterial extract containing anatoxin-a(s) on Nauphoeta cinerea cockroaches

Entomotoxic Activity of Prasiola crispa (Antarctic Algae) in Nauphoeta cinerea Cockroaches: Identification of Main Steroidal Compounds

Chemical and functional analyses of Rhinella icterica (Spix, 1824) toad secretion screened on contractions of the heart and oviduct in Locusta migratoria

Modulation of octopaminergic and cholinergic pathways induced by Caatinga tree Manilkara rufula chemical compounds in Nauphoeta cinerea cockroaches

The Insecticidal Activity of Rhinella schneideri (Werner, 1894) Paratoid Secretion in Nauphoeta cinerea Cocroaches

Chemical and Pharmacological Screening of Rhinella icterica (Spix 1824) Toad Parotoid Secretion in Avian Preparations

ThermoFun: A C++/Python library for computing standard thermodynamic properties of substances and reactions across wide ranges of temperatures and pressures

Learning logic through computer-based games

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