Publications

More filters

Results: 1752

Mohammadreza Mehdizadeh, Samahe Sadjadi, Albert Poater, AmirMohammad Mansouri, Naeimeh Bahri-Laleh
Molecular modelling aided catalyst design for PAO oils hydrofinishing
J. Mol. Liq., 2022, 352, 118675
DOI: 10.1016/j.molliq.2022.118675
Keywords: Catalysis, Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms

Karolina Kamińska, Dominika Iwan, Alex Iglesias-Reguant, Weronika Spałek, Marek Daszkiewicz, Anna Sobolewska, Robert Zaleśny, Elżbieta Wojaczyńska, Stanisław Bartkiewicz
Synthesis, spectroscopic and computational studies of photochromic azobenzene derivatives with 2-azabicycloalkane scaffold
J. Mol. Liq., 2022, 363, 119869
DOI: 10.1016/j.molliq.2022.119869
Keywords: Density Functional Theory, Spectroscopy

O. A. Stasyuk, A. J. Stasyuk, Miquel Solà, A. A. Voityuk
Photoinduced electron transfer in host–guest complexes of double nanohoops
J. Nanostruct Chem., 2022, [], ASAP-

DOI: 10.1007/s40097-022-00518-w
Keywords: Electron and energy transfer, Excited states, Fullerenes, Photovoltaic materials, Supramolecular chemistry

Alex Iglesias-Reguant, Judyta Zielak-Milewska, Tomasz Misiaszek, Robert Zaleśny, Josep M. Luis, Borys Ośmiałowski
Unveiling Halogen-Bonding Interactions between a Pyridine-Functionalized Fluoroborate Dye and Perfluorohaloarenes with Fluorescence Spectroscopy
J. Org. Chem., 2022, 87, 15159-15165
DOI: 10.1021/acs.joc.2c01660
Keywords: Chemical bonding, Computational chemistry, Joint Exp-Comp, Non-covalent interactions, Spectroscopy

Wuttichai Natongchai, Sergio Posada-Pérez, Chalida Phungpanya, JesúsAntonio Luque-Urrutia, Miquel Solà, Valerio D’Elia, Albert Poater
Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO₂ to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theore
J. Org. Chem., 2022, 87, 2873-2886
DOI: 10.1021/acs.joc.1c02770
Keywords: Catalysis, Chemical bonding, Cycloaddition

Gerard Pareras, Sílvia Simon, Albert Poater, Miquel Solà
Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C₆₀ : A Computational Study
J. Org. Chem., 2022, 87, 5149–5157
DOI: 10.1021/acs.joc.1c03116
Keywords: Cycloaddition, Fullerenes, Reaction mechanisms, Supramolecular chemistry

Jordi Vila, Miquel Solà, Anna Pla-Quintana, Anna Roglans
Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes
J. Org. Chem., 2022, 87, 5279–5286
DOI: 10.1021/acs.joc.2c00065
Keywords: Catalysis, Cycloaddition, Density Functional Theory

Magdalena Dolna, Michał Nowacki, Oksana Danylyuk, Artur Brotons-Rufes, Albert Poater, Michał Michalak
NHC–BIAN–Cu(I)-Catalyzed Friedländer-Type Annulation of 2-Amino-3-(per)fluoroacetylpyridines with Alkynes on Water
J. Org. Chem., 2022, 87, 6115-6136
DOI: 10.1021/acs.joc.2c00380
Keywords: Chemical bonding, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable Catalysis

Sebastian P. Sitkiewicz, Robert Zaleśny, Eloy Ramos-Cordoba, Josep M. Luis, Eduard Matito
How Reliable Are Modern Density Functional Approximations to Simulate Vibrational Spectroscopies?
J. Phys. Chem. Lett., 2022, 13, 5963-5968
DOI: 10.1021/acs.jpclett.2c01278
Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Maryam Masoori, Mehdi Nekoomanesh, Sergio Posada-Pérez, Reza Rashedi, Naeimeh Bahri-Laleh
Exploring cocatalyst type effect on the Ziegler–Natta catalyzed ethylene polymerizations: experimental and DFT studies
J. Polym. Res., 2022, 29, 197
DOI: 10.1007/s10965-022-03050-1
Keywords: Catalysis, Density Functional Theory