Research graph
References from Theoretical investigation of geometric, thermodynamic, and electronic contributions to the amine-CO2 binding interactions. Local targets link to admitted publications; unresolved targets remain external evidence.
Asymmetric effect of environment tax and spending on CO2 emissions of European Union
10.1007/s11356-024-32990-y · 2024 · External reference
The rising threat of atmospheric CO2: a review on the causes, impacts, and mitigation strategies
10.3390/environments10040066 · 2023 · External reference
Early onset of industrial-era warming across the oceans and continents
10.1038/nature19082 · 2016 · External reference
Carbon taxes and greenhouse gas emissions trading systems: what have we learned?
10.1080/14693062.2018.1492897 · 2018 · External reference
Energy transitions or additions? Why a transition from fossil fuels requires more than the growth of renewable energy
10.1016/j.erss.2019.01.008 · 2019 · External reference
Lessons from energy history for climate policy: technological change, demand and economic development
10.1016/j.erss.2016.09.001 · 2016 · External reference
CO2 capture materials: a review of current trends and future challenges
2023 · External reference
Materials for direct air capture and integrated CO2 conversion: advancement, challenges, and prospects
10.1021/acsmaterialsau.3c00061 · 2023 · External reference
Carbon capture, transport and storage (CCTS) supply chain assessment for early movers
2022 · External reference
Environmental impacts of carbon capture, transport, and storage supply chains: status and the way forward
10.1016/j.ijggc.2023.104039 · 2024 · External reference
Potential for hydrogen production from sustainable biomass with carbon capture and storage
10.1016/j.rser.2022.112123 · 2022 · External reference
Life-cycle performance of hydrogen production via indirect biomass gasification with CO2 capture
10.1016/j.ijhydene.2016.02.053 · 2016 · External reference
A comprehensive review of carbon capture, utilization, and storage (CCUS): technological advances, environmental impact, and economic feasibility
10.36347/sajb.2024.v12i07.003 · 2024 · External reference
CO2 capture and separations using MOFs: computational and experimental studies
10.1021/acs.chemrev.6b00626 · 2017 · External reference
Computational modeling and simulation of CO2 capture by aqueous amines
10.1021/acs.chemrev.6b00662 · 2017 · External reference
Porous inorganic membranes for CO2 capture: present and prospects
10.1021/cr400237k · 2014 · External reference
Ionic-liquid-based CO2 capture systems: structure, interaction and process
10.1021/acs.chemrev.7b00072 · 2017 · External reference
Modeling amorphous microporous polymers for CO2 capture and separations
10.1021/acs.chemrev.7b00691 · 2018 · External reference
Activation and modification of carbon dioxide by redox-active low-valent gallium species
10.1039/d1dt01199e · 2021 · External reference
N-Borylated hydroxylamines [B12H11NH2OH]–as a novel type of substituted derivative of the closo-dodecaborate anion
10.1134/s0036023620060133 · 2020 · External reference
Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study
10.1039/d1ob01158h · 2021 · External reference
Theory of the formation and decomposition of N-heterocyclic aminooxycarbenes through metal-assisted [2+ 3]-dipolar cycloaddition/retro-cycloaddition
10.1002/chem.201203098 · 2013 · External reference
Solvent-modulated binding selectivity of reaction substrates to onium-based σ-hole donors
10.1039/d3cy00071k · 2023 · External reference
Hydrate technologies for CO2 capture and sequestration: status and perspectives
10.1021/acs.chemrev.2c00777 · 2024 · External reference
Prediction of CO2 with amine functionalized ionic liquids interaction using density functional theory
10.1016/j.cscee.2023.100355 · 2023 · External reference
Theoretical study of the formation of complexes between CO2 and nitrogen heterocycles
2015 · External reference
Computational investigation of carbon dioxide absorption in alkanolamine solutions
10.1007/s00894-012-1749-9 · 2013 · External reference
Experimental and theoretical investigation of amine-modified biomass-derived activated carbon for CO2 capture: the effects of carbon chain length and types of amine
10.1016/j.ces.2024.119968 · 2024 · External reference
Interaction energies of CO2· amine complexes: effects of amine substituents
10.1021/jp305347b · 2012 · External reference
Density functional theory study on carbon dioxide absorption into aqueous solutions of 2-amino-2-methyl-1-propanol using a continuum solvation model
2011 · External reference
Reaction mechanism of monoethanolamine with CO2 in aqueous solution from molecular modeling
2010 · External reference
CO2 absorption in aqueous solutions of alkanolamines: mechanistic insight from quantum chemical calculations
2007 · External reference
Insights into the interactions of CO2 with amines: a DFT benchmark study
10.1039/c4cp02254h · 2014 · External reference
Supramolecular dimers drive the reaction between CO2 and alkanolamines towards carbonate formation
2022 · External reference
Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol
10.1016/j.cej.2020.128002 · 2021 · External reference
Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies
10.1039/c5cp00581g · 2015 · External reference
Generalized Kohn-Sham energy decomposition analysis and its applications
2020 · External reference
Finding chemical concepts in the Hilbert space: coupled cluster analyses of noncovalent interactions
10.1002/wcms.1442 · 2020 · External reference
Simple, efficient, and universal energy decomposition analysis method based on dispersion-corrected density functional theory
2023 · External reference
Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes
10.1021/cr00031a008 · 1994 · External reference
In silico screening of CO2-dipeptide interactions for bioinspired carbon capture
2025 · External reference
Predicting phase-splitting behaviors of an amine-organic solvent–water system for CO2 absorption: a new model developed by density functional theory and statistical and experimental methods
10.1016/j.cej.2021.130389 · 2021 · External reference
SAPT codes for calculations of intermolecular interaction energies
10.1063/5.0005093 · 2020 · External reference
The ORCA program system
2012 · External reference
Software update: the ORCA program system, version 4.0
10.1002/wcms.1327 · 2018 · External reference
A new hybrid exchange-correlation functional using the coulomb-attenuating method (CAM-B3LYP)
10.1016/j.cplett.2004.06.011 · 2004 · External reference
Extension of gaussian-2 theory to molecules containing third-row atoms Ga–Kr
10.1063/1.470438 · 1995 · External reference
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
10.1021/jp810292n · 2009 · External reference
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
10.1080/00268970110088901 · 2002 · External reference
Minimal basis iterative stockholder: atoms in molecules for force-field development
10.1021/acs.jctc.6b00456 · 2016 · External reference
Psi4: an open-source ab initio electronic structure program
2012 · External reference
Chemical and molecular descriptors for the reactivity of amines with CO2
10.1021/ie301419q · 2012 · External reference
Probing strong steric hindrance effects in aqueous alkanolamines for CO2 capture from first principles
10.1016/j.jece.2022.108987 · 2022 · External reference
Sterically hindered amines for carbon dioxide removal from gases
10.1021/i100010a016 · 1983 · External reference
Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands
10.1007/s00894-010-0715-7 · 2011 · External reference
Ab initio, DFT and semi-empirical studies on interactions of phosphoryl, carbonyl, imino and thiocarbonyl ligands with the Li+ cation: affinity and associated parameters
2012 · External reference
Theoretical study of the interaction of 1,2-dithiolene ligands with the Mg2+ and Ca2+ aquacations: electronic, geometric and energetic analysis
2018 · External reference
Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms
10.1016/j.poly.2015.09.059 · 2015 · External reference
Density functional theory investigation of the binding interactions between phosphoryl, carbonyl, imino, and thiocarbonyl ligands and the pentaaqua nickel(II) complex: coordination affinity and associated parameters
10.1002/qua.24524 · 2013 · External reference
Theory of the formation and decomposition of N-heterocyclic aminooxycarbenes through metal-assisted [2+ 3]-dipolar cycloaddition/retro-cycloaddition
10.1002/chem.201203098 · ExternalCitation · doi-reference
Density functional theory investigation of the binding interactions between phosphoryl, carbonyl, imino, and thiocarbonyl ligands and the pentaaqua nickel(II) complex: coordination affinity and associated parameters
10.1002/qua.24524 · ExternalCitation · doi-reference
Software update: the ORCA program system, version 4.0
10.1002/wcms.1327 · ExternalCitation · doi-reference
Finding chemical concepts in the Hilbert space: coupled cluster analyses of noncovalent interactions
10.1002/wcms.1442 · ExternalCitation · doi-reference
Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands
10.1007/s00894-010-0715-7 · ExternalCitation · doi-reference
Computational investigation of carbon dioxide absorption in alkanolamine solutions
10.1007/s00894-012-1749-9 · ExternalCitation · doi-reference
Asymmetric effect of environment tax and spending on CO2 emissions of European Union
10.1007/s11356-024-32990-y · ExternalCitation · doi-reference
Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol
10.1016/j.cej.2020.128002 · ExternalCitation · doi-reference
Predicting phase-splitting behaviors of an amine-organic solvent–water system for CO2 absorption: a new model developed by density functional theory and statistical and experimental methods
10.1016/j.cej.2021.130389 · ExternalCitation · doi-reference
Experimental and theoretical investigation of amine-modified biomass-derived activated carbon for CO2 capture: the effects of carbon chain length and types of amine
10.1016/j.ces.2024.119968 · ExternalCitation · doi-reference
A new hybrid exchange-correlation functional using the coulomb-attenuating method (CAM-B3LYP)
10.1016/j.cplett.2004.06.011 · ExternalCitation · doi-reference
Prediction of CO2 with amine functionalized ionic liquids interaction using density functional theory
10.1016/j.cscee.2023.100355 · ExternalCitation · doi-reference
Lessons from energy history for climate policy: technological change, demand and economic development
10.1016/j.erss.2016.09.001 · ExternalCitation · doi-reference
Energy transitions or additions? Why a transition from fossil fuels requires more than the growth of renewable energy
10.1016/j.erss.2019.01.008 · ExternalCitation · doi-reference
Environmental impacts of carbon capture, transport, and storage supply chains: status and the way forward
10.1016/j.ijggc.2023.104039 · ExternalCitation · doi-reference
Life-cycle performance of hydrogen production via indirect biomass gasification with CO2 capture
10.1016/j.ijhydene.2016.02.053 · ExternalCitation · doi-reference
Probing strong steric hindrance effects in aqueous alkanolamines for CO2 capture from first principles
10.1016/j.jece.2022.108987 · ExternalCitation · doi-reference
Computational study of the interaction between the [Pb(H2O)3]2+ cation and ligands containing oxygen, nitrogen and sulfur donor atoms
10.1016/j.poly.2015.09.059 · ExternalCitation · doi-reference
Potential for hydrogen production from sustainable biomass with carbon capture and storage
10.1016/j.rser.2022.112123 · ExternalCitation · doi-reference
Hydrate technologies for CO2 capture and sequestration: status and perspectives
10.1021/acs.chemrev.2c00777 · ExternalCitation · doi-reference
CO2 capture and separations using MOFs: computational and experimental studies
10.1021/acs.chemrev.6b00626 · ExternalCitation · doi-reference
Computational modeling and simulation of CO2 capture by aqueous amines
10.1021/acs.chemrev.6b00662 · ExternalCitation · doi-reference
Ionic-liquid-based CO2 capture systems: structure, interaction and process
10.1021/acs.chemrev.7b00072 · ExternalCitation · doi-reference
Modeling amorphous microporous polymers for CO2 capture and separations
10.1021/acs.chemrev.7b00691 · ExternalCitation · doi-reference
Minimal basis iterative stockholder: atoms in molecules for force-field development
10.1021/acs.jctc.6b00456 · ExternalCitation · doi-reference
Materials for direct air capture and integrated CO2 conversion: advancement, challenges, and prospects
10.1021/acsmaterialsau.3c00061 · ExternalCitation · doi-reference
Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes
10.1021/cr00031a008 · ExternalCitation · doi-reference
Porous inorganic membranes for CO2 capture: present and prospects
10.1021/cr400237k · ExternalCitation · doi-reference
Sterically hindered amines for carbon dioxide removal from gases
10.1021/i100010a016 · ExternalCitation · doi-reference
Chemical and molecular descriptors for the reactivity of amines with CO2
10.1021/ie301419q · ExternalCitation · doi-reference
Interaction energies of CO2· amine complexes: effects of amine substituents
10.1021/jp305347b · ExternalCitation · doi-reference
Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions
10.1021/jp810292n · ExternalCitation · doi-reference
Early onset of industrial-era warming across the oceans and continents
10.1038/nature19082 · ExternalCitation · doi-reference
Insights into the interactions of CO2 with amines: a DFT benchmark study
10.1039/c4cp02254h · ExternalCitation · doi-reference
Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies
10.1039/c5cp00581g · ExternalCitation · doi-reference
Activation and modification of carbon dioxide by redox-active low-valent gallium species
10.1039/d1dt01199e · ExternalCitation · doi-reference
Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study
10.1039/d1ob01158h · ExternalCitation · doi-reference
Solvent-modulated binding selectivity of reaction substrates to onium-based σ-hole donors
10.1039/d3cy00071k · ExternalCitation · doi-reference
Extension of gaussian-2 theory to molecules containing third-row atoms Ga–Kr
10.1063/1.470438 · ExternalCitation · doi-reference
SAPT codes for calculations of intermolecular interaction energies
10.1063/5.0005093 · ExternalCitation · doi-reference
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
10.1080/00268970110088901 · ExternalCitation · doi-reference
Carbon taxes and greenhouse gas emissions trading systems: what have we learned?
10.1080/14693062.2018.1492897 · ExternalCitation · doi-reference
N-Borylated hydroxylamines [B12H11NH2OH]–as a novel type of substituted derivative of the closo-dodecaborate anion
10.1134/s0036023620060133 · ExternalCitation · doi-reference
The rising threat of atmospheric CO2: a review on the causes, impacts, and mitigation strategies
10.3390/environments10040066 · ExternalCitation · doi-reference
A comprehensive review of carbon capture, utilization, and storage (CCUS): technological advances, environmental impact, and economic feasibility
10.36347/sajb.2024.v12i07.003 · ExternalCitation · doi-reference
