Theoretical investigation of geometric, thermodynamic, and electronic contributions to the amine-CO2 binding interactions

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 · 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 · 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 · doi-reference

Sterically hindered amines for carbon dioxide removal from gases

10.1021/i100010a016 · doi-reference

Probing strong steric hindrance effects in aqueous alkanolamines for CO2 capture from first principles

10.1016/j.jece.2022.108987 · doi-reference

Chemical and molecular descriptors for the reactivity of amines with CO2

10.1021/ie301419q · doi-reference

Minimal basis iterative stockholder: atoms in molecules for force-field development

10.1021/acs.jctc.6b00456 · doi-reference

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

10.1080/00268970110088901 · 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 · doi-reference

Extension of gaussian-2 theory to molecules containing third-row atoms Ga–Kr

10.1063/1.470438 · doi-reference

A new hybrid exchange-correlation functional using the coulomb-attenuating method (CAM-B3LYP)

10.1016/j.cplett.2004.06.011 · doi-reference

Software update: the ORCA program system, version 4.0

10.1002/wcms.1327 · doi-reference

SAPT codes for calculations of intermolecular interaction energies

10.1063/5.0005093 · 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 · doi-reference

Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes

10.1021/cr00031a008 · doi-reference

Finding chemical concepts in the Hilbert space: coupled cluster analyses of noncovalent interactions

10.1002/wcms.1442 · doi-reference

Adsorption of CO2 on amine-functionalised MCM-41: experimental and theoretical studies

10.1039/c5cp00581g · doi-reference

Combined theoretical and experimental studies on CO2 capture by amine-activated glycerol

10.1016/j.cej.2020.128002 · doi-reference

Insights into the interactions of CO2 with amines: a DFT benchmark study

10.1039/c4cp02254h · doi-reference

Interaction energies of CO2· amine complexes: effects of amine substituents

10.1021/jp305347b · 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 · doi-reference

Computational investigation of carbon dioxide absorption in alkanolamine solutions

10.1007/s00894-012-1749-9 · doi-reference

Prediction of CO2 with amine functionalized ionic liquids interaction using density functional theory

10.1016/j.cscee.2023.100355 · doi-reference

Hydrate technologies for CO2 capture and sequestration: status and perspectives

10.1021/acs.chemrev.2c00777 · doi-reference

Solvent-modulated binding selectivity of reaction substrates to onium-based σ-hole donors

10.1039/d3cy00071k · doi-reference

Theory of the formation and decomposition of N-heterocyclic aminooxycarbenes through metal-assisted [2+ 3]-dipolar cycloaddition/retro-cycloaddition

10.1002/chem.201203098 · doi-reference

Predicting the catalytic activity of azolium-based halogen bond donors: an experimentally-verified theoretical study

10.1039/d1ob01158h · doi-reference

N-Borylated hydroxylamines [B12H11NH2OH]–as a novel type of substituted derivative of the closo-dodecaborate anion

10.1134/s0036023620060133 · doi-reference

Activation and modification of carbon dioxide by redox-active low-valent gallium species

10.1039/d1dt01199e · doi-reference

Modeling amorphous microporous polymers for CO2 capture and separations

10.1021/acs.chemrev.7b00691 · doi-reference

Ionic-liquid-based CO2 capture systems: structure, interaction and process

10.1021/acs.chemrev.7b00072 · doi-reference

Porous inorganic membranes for CO2 capture: present and prospects

10.1021/cr400237k · doi-reference

Computational modeling and simulation of CO2 capture by aqueous amines

10.1021/acs.chemrev.6b00662 · doi-reference

CO2 capture and separations using MOFs: computational and experimental studies

10.1021/acs.chemrev.6b00626 · 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 · doi-reference

Life-cycle performance of hydrogen production via indirect biomass gasification with CO2 capture

10.1016/j.ijhydene.2016.02.053 · doi-reference

Potential for hydrogen production from sustainable biomass with carbon capture and storage

10.1016/j.rser.2022.112123 · doi-reference

Environmental impacts of carbon capture, transport, and storage supply chains: status and the way forward

10.1016/j.ijggc.2023.104039 · doi-reference

Materials for direct air capture and integrated CO2 conversion: advancement, challenges, and prospects

10.1021/acsmaterialsau.3c00061 · doi-reference

Lessons from energy history for climate policy: technological change, demand and economic development

10.1016/j.erss.2016.09.001 · doi-reference