Molecular dynamics and a spectroscopic study of sulfur dioxide absorption by an ionic liquid and its mixtures with PEO

Karina Hoher, Piercarlo F. Cardoso, Luiz F. Lepre, Rômulo A. Ando and Leonardo J. A. Siqueira

Phys. Chem. Chem. Phys., 2016, 18, 28901
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Simultaneous CO2 and SO2 capture by using ionic liquids: a theoretical approach

Gregorio García, Mert Atilhan and Santiago Aparicio

Phys. Chem. Chem. Phys., 2017, 19, 5411
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Insight into conformationally-dependent binding of 1-n-alkyl-3-methylimidazolium cations to porphyrin molecules using quantum mechanical calculations

Atiya Banerjee and Jindal K. Shah

Phys. Chem. Chem. Phys., 2019, 21, 10095
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Metallocenium salts as tunable dopants for enhanced efficiency of perovskite solar cells

Thomas Webb, Francesco Vanin, Danpeng Gao, Lei Zhu, William D. J. Tremlett, Amanz Azaden, Alice Rodgers, Polina Jacoutot, Andrew J. P. White, M. Saiful Islam, Nicholas J. Long, Zonglong Zhu and Saif A. Haque

Energy Environ. Sci., 2026, 19, 605
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Water effect on CO2 absorption mechanism and phase change behavior in [N1111][Gly]/EtOH anhydrous biphasic absorbent: In density functional theory and molecular dynamics view

Wufeng Jiang, Ge Gao, Xiaoyi Gao, Bin Xu, Fan Wu, Xiaoshan Li, Liqi Zhang and Cong Luo

Chemical Engineering Journal, 2024, 491, 151702
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Assessment of the pre-combustion carbon capture contribution into sustainable development goals SDGs using novel indicators

A.G. Olabi, Khaled Obaideen, Khaled Elsaid, Tabbi Wilberforce, Enas Taha Sayed, Hussein M. Maghrabie and Mohammad Ali Abdelkareem

Renewable and Sustainable Energy Reviews, 2022, 153, 111710
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Porous Liquids: Computational Design for Targeted Gas Adsorption

Jessica M. Rimsza and Tina M. Nenoff

ACS Appl. Mater. Interfaces, 2022, 14, 18005
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Investigation of Highly Efficient and Reversible Absorption of SO2 Using Ternary Functional Deep Eutectic Solvents

Shuai Hou, Congcong Zhang, Bin Jiang, Haiming Zhang, Luhong Zhang, Na Yang, Na Zhang, Xiaoming Xiao and Xiaowei Tantai

ACS Sustainable Chem. Eng., 2020, 8, 16241
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A theoretical study on aminoacid-based ionic liquids with acid gases and water

Cesar Herrera, Gabriela de Carvalho Costa, Mert Atilhan, Luciano T. Costa and Santiago Aparicio

Journal of Molecular Liquids, 2017, 225, 347
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Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids

Henry Weber and Barbara Kirchner

J. Phys. Chem. B, 2016, 120, 2471
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A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters

Zoe L. Seeger and Ekaterina I. Izgorodina

J. Chem. Theory Comput., 2020, 16, 6735
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Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Rania Zaier, Arnaud Martel and Tomasz J. Antosiewicz

J. Phys. Chem. A, 2023, 127, 10555
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Estimation of electron affinity of photoacid generators: density functional theory calculations using static and dynamic models

Kazumasa Okamoto and Takahiro Kozawa

Jpn. J. Appl. Phys., 2021, 60, SCCC03
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Carbon Dioxide Solubility in Phosphonium-, Ammonium-, Sulfonyl-, and Pyrrolidinium-Based Ionic Liquids and their Mixtures at Moderate Pressures up to 10 bar

Tausif Altamash, Tamara Shabib Haimour, Mahsa Ali Tarsad, Baraa Anaya, Moustafa Hussein Ali, Santiago Aparicio and Mert Atilhan

J. Chem. Eng. Data, 2017, 62, 1310
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Recent advances in modeling green solvents

Sudip Das, Anirban Mondal and Sundaram Balasubramanian

Current Opinion in Green and Sustainable Chemistry, 2017, 5, 37
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Design and computational analysis of cytosine-based ionic liquids for green chemistry applications

Ameneh Zarei and Alireza Fattahi

Chemical Physics, 2026, 603, 113064
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Vibrational Spectroscopy of Ionic Liquids

Vitor H. Paschoal, Luiz F. O. Faria and Mauro C. C. Ribeiro

Chem. Rev., 2017, 117, 7053
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Computational study of hydroxides of cholinium and tetramethylammonium derivatives as biofriendly ionic liquids for improved drug solubility and delivery

Olaide O. Wahab, Krishna K. Govender and Penny P. Govender

Journal of Molecular Liquids, 2025, 439, 128954
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Effect of SO2 on CO2 absorption in the biphasic [N1111][Gly]/ethanol absorbent: Experimental evaluation and quantum chemical analysis

Wufeng Jiang, Liqi Zhang, Yindi Zhang, Xiaoshan Li and Wen Chen

Separation and Purification Technology, 2026, 389, 136909
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Intensification of High Boiling Point Organic Solvents on SO2 Absorption in Deep Eutectic Solvents Formed by Hydroxypyridine and 1-Butyl-3-methylimidazolium Chloride

Bin Jiang, Congcong Zhang, Xiaowei Tantai, Na Yang, Luhong Zhang, Yongli Sun and Xiaoming Xiao

J. Chem. Eng. Data, 2022, 67, 3435
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Vapor–liquid equilibria in the binary mixtures of N-butylpyridinium hexafluorophophate and bis(trifluoromethanesulfonyl)imide ionic liquids with acetone: Molecular dynamics simulations

Vitaly V. Chaban

Fluid Phase Equilibria, 2016, 419, 75
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Site-Specific Interactions in CO2 Capture by Lysinate Anion and Role of Water Using Density Functional Theory

Prabhat Prakash and Arun Venkatnathan

J. Phys. Chem. C, 2018, 122, 12647
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Does side chain group of anion affect absorption of SO2 in amino acid ionic liquid?

Hasan Siami, Mohammad Razmkhah and Fatemeh Moosavi

Journal of Molecular Liquids, 2023, 376, 121479
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On the properties and structure of 2-hydroxyethylammonium formate ionic liquid

S.M. Hosseini, M.M. Alavianmehr, A. Gutiérrez, R. Khalifeh, J. Moghadasi and S. Aparicio

Journal of Molecular Liquids, 2018, 249, 233
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Potential of diamines for absorption of SO2: Effect of methanol group

Mohammad Razmkhah, Saber Moghadam, Mahdi Pourafshari Chenar and Fatemeh Moosavi

Journal of Molecular Liquids, 2020, 319, 114163
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Simultaneous interactions of amphoteric halogen in XY (X = Cl, Br and Y = F, Cl, Br) with C and O atoms of CO 2 in ring-shaped CO 2 ·X(Y)·CO 2 complexes

Xing Yang, Pan-Pan Zhou, Da-Gang Zhou, Pei-Jun Zheng, Yang Dai, Chao-Xian Yan and Zhaoyong Yang

Computational and Theoretical Chemistry, 2016, 1076, 32
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Molecular Modeling Analysis of CO2 Absorption by Glymes

Alberto Gutiérrez, Mert Atilhan and Santiago Aparicio

J. Phys. Chem. B, 2018, 122, 1948
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Recent advances on first-principles modeling for the design of materials in CO2 capture technologies

Yue Yuan, Huabei You and Luis Ricardez-Sandoval

Chinese Journal of Chemical Engineering, 2019, 27, 1554
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Size Matters: A Computational Study of Hydrogen Absorption in Ionic Liquids

Alejandro Rivera-Pousa, Raúl Lois-Cuns, Martín Otero-Lema, Hadrián Montes-Campos, Trinidad Méndez-Morales and Luis Miguel Varela

J. Chem. Inf. Model., 2024, 64, 164
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Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters

José Antonio López-López and Regla Ayala

Journal of Molecular Liquids, 2016, 220, 970
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Investigation of the performance of biocompatible gas hydrate inhibitors via combined experimental and DFT methods

Nabila Adam Mohamed, Mohammad Tariq, Mert Atilhan, Majeda Khraisheh, David Rooney, Gregorio Garcia and Santiago Aparicio

The Journal of Chemical Thermodynamics, 2017, 111, 7
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