The structure of isolated thalidomide as reference for its chirality-dependent biological activity: a laser-ablation rotational study

Susana Blanco, Alberto Macario and Juan Carlos López

Phys. Chem. Chem. Phys., 2021, 23, 13705
DOI: 10.1039/D1CP01691A

Conformational equilibria ino-anisic acid and its monohydrated complex: the prevalence of thetrans-COOH form

Juan Carlos López, Alberto Macario and Susana Blanco

Phys. Chem. Chem. Phys., 2019, 21, 6844
DOI: 10.1039/C9CP00552H

Modifying conformational distribution of chiral tetrahydro-2-furoic acid through its interaction with water: a rotational spectroscopic and theoretical investigation

Fan Xie, Sethupathy Mahendiran, Nathan A. Seifert and Yunjie Xu

Phys. Chem. Chem. Phys., 2021, 23, 3820
DOI: 10.1039/D0CP06265K

Proton in the ring: spectroscopy and dynamics of proton bonding in macrocycle cavities

Francisco Gámez, Juan R. Avilés-Moreno, Giel Berden, Jos Oomens and Bruno Martínez-Haya

Phys. Chem. Chem. Phys., 2021, 23, 21532
DOI: 10.1039/D1CP03033G

Terpenoids: shape and non-covalent interactions. The rotational spectrum of cis-verbenol and its 1 : 1 water complex

Susana Blanco, Juan Carlos López and Assimo Maris

Phys. Chem. Chem. Phys., 2020, 22, 5729
DOI: 10.1039/D0CP00086H

Structures and internal dynamics of diphenylether and its aggregates with water

M. Fatima, D. Maué, C. Pérez, D. S. Tikhonov, D. Bernhard, A. Stamm, C. Medcraft, M. Gerhards and M. Schnell

Phys. Chem. Chem. Phys., 2020, 22, 27966
DOI: 10.1039/D0CP04104A

Theoretical and extraction studies on the selectivity of lithium with 14C4 derivatives

Wenwen Chen, Yongpan Tian, Chenggui Hu, Zhuo Zhao, Liang Xu and Bihai Tong

New J. Chem., 2020, 44, 20341
DOI: 10.1039/D0NJ04404K

Conformational isomerism in trans-3-methoxycinnamic acid: From solid to gas phase

Roger Castillo, Susana Blanco and Juan Carlos López

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2024, 311, 123997
DOI: 10.1016/j.saa.2024.123997

A facile coordinate complexing of Na(I) to fabricate SPB-ACE@MS-4A for selective adsorption to monovalent alkali metal ions

Weifang Zhang, Shan Wang, Xulei Cao, Niuniu Gu, Yan Qin, Yan Luo, Zhiyong Liu, Jianning Wu, Guihua Meng and Xuhong Guo

Desalination, 2021, 520, 115337
DOI: 10.1016/j.desal.2021.115337

Mechanism for lithium extraction with ether and ester oxygens in armed crown ethers

Yongpan Tian, Zhilou Liu, Zhongshuai Jia, Fan Zhang, Cheng Yang, Liang Xu and Zhuo Zhao

Journal of Molecular Liquids, 2024, 400, 124350
DOI: 10.1016/j.molliq.2024.124350

Ions as Substituents: A Supramolecular Hammett Approach for Electrostatic Control of Acidity

Sumit Sahu, Berk Delibas and Jahan M. Dawlaty

J. Phys. Chem. Lett., 2026, 17, 3713
DOI: 10.1021/acs.jpclett.6c00561

Microwave Detection of Wet Triacetone Triperoxide (TATP): Non‐Covalent Forces and Water Dynamics

Susana Blanco, Alberto Macario, José García‐Calvo, Andrea Revilla‐Cuesta, Tomas Torroba and Juan Carlos López

Chemistry A European J, 2021, 27, 1680
DOI: 10.1002/chem.202003499

N-Oxide Insertion into LDA Dimeric Aggregates for Azomethine Ylide Formation: Explicit Solvation in Quantum Mechanical Treatment of Polarized Intermediates

Martin J. Neal, Eric J. Chartier, Aiden M. Lane, Sarah L. Hejnosz, Luke T. Jesikiewicz, Peng Liu, Jeffrey J. Rohde, Paul Lummis, Douglas J. Fox, Jeffrey D. Evanseck and Thomas D. Montgomery

J. Org. Chem., 2025, 90, 3673
DOI: 10.1021/acs.joc.4c03090

Electrophilic substitution reactivity prediction of crown ether derivatives

Yongpan Tian, Fan Zhang, Juan Xie, Liang Xu and Zhuo Zhao

J of Physical Organic Chem, 2023, 36
DOI: 10.1002/poc.4509

Molecular Structure of Salicylic Acid and Its Hydrates: A Rotational Spectroscopy Study

Alberto Macario, Juan Carlos López and Susana Blanco

IJMS, 2024, 25, 4074
DOI: 10.3390/ijms25074074

Selenium Substitution-Induced Hydration Changes of Crown Ethers As Tools for Probing Water Interactions with Supramolecular Macrocycles in Aqueous Solutions

Lin Jin, Bo Li, Zhiliyu Cui, Jie Shang, Yangxin Wang, Chenguang Shao, Tiezheng Pan, Yan Ge and Zhenhui Qi

J. Phys. Chem. B, 2019, 123, 9692
DOI: 10.1021/acs.jpcb.9b09618

Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions

Yongpan Tian, Wenwen Chen, Zhuo Zhao, Liang Xu and Bihai Tong

J Mol Model, 2020, 26
DOI: 10.1007/s00894-020-4325-8

Thermodynamics of Li+–Crown Ether Interactions in Aqueous Solvent

Ramón González-Pérez, Stephen Adams, Alexander W. Dowling, William A. Phillip and Jonathan K. Whitmer

J. Phys. Chem. A, 2023, 127, 4624
DOI: 10.1021/acs.jpca.3c00094

Sampling of the hydration landscape of a benchmark aza-crown ether macrocycle by high resolution rotational spectroscopy

Andrés Verde, Susana Blanco, Bruno Martínez-Haya and Juan Carlos López

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0313310

Twenty years of exceptional success: The molecular education and research consortium in undergraduate computational chemistry (MERCURY)

George C. Shields

Int J of Quantum Chemistry, 2020, 120
DOI: 10.1002/qua.26274

Seven Conformations of the Macrocycle Cyclododecanone Unveiled by Microwave Spectroscopy

Ecaterina Burevschi and M. Eugenia Sanz

Molecules, 2021, 26, 5162
DOI: 10.3390/molecules26175162

PRODAN and C120 fluorescent probes to investigate the structure of branched cyclic polyglycerol

Carlo Andrea Pagnacco, Fabienne Barroso-Bujans, Marcelo Calderón and María Soledad Orellano

European Polymer Journal, 2025, 228, 113831
DOI: 10.1016/j.eurpolymj.2025.113831

Lithium selectivity of crown ethers: The effect of heteroatoms and cavity size

Iklima Oral, Sabrina Tamm, Carmen Herrmann and Volker Abetz

Separation and Purification Technology, 2022, 294, 121142
DOI: 10.1016/j.seppur.2022.121142

Quantum chemistry insight into the interactions of 1,3-diisopropoxycalix[4]arenecrown-6 with alkali metal cations: Structure, selectivity, and solvation

Huifang Xing, Qiyu Meng, Liangrong Yang, Congmei Chen and Huizhou Liu

Journal of Molecular Liquids, 2023, 370, 121054
DOI: 10.1016/j.molliq.2022.121054