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Results: 152

Daniel Bosch, Jun Wang, Lluís Blancafort
Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers
Chem. Sci., 2022, 13, 8942-8946
DOI: 10.1039/D2SC02461F
Keywords: Computational chemistry, Density Functional Theory, Excited states, Machine learning, Melanin

Francis Bru, Mathieu Lesieur, Albert Poater, Alexandra Slawin, Luigi Cavallo, Catherine Cazin
A Versatile Palladium Synthon: [Pd(NHC)(PhC≡CPh)] (NHC = N‐Heterocyclic Carbene)
Chemistry A European J, 2022, 28, e202201917
DOI: 10.1002/chem.202201917
Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Sergio Posada-Pérez, Silvia Escayola, Jordi Poater, Miquel Solà, Albert Poater
Ni(i )–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization
Dalton Trans., 2022, 51, 12585-12595
DOI: 10.1039/d2dt01355j
Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, High-valent metal complexes, Organometallics

Lorena Capdevila, Marc Montilla, Oriol Planas, Artur Brotons, Pedro Salvador, Vlad Martin-Diaconescu, Teodor Parella, JosepM. Luis, Xavi Ribas
C_sp2 –H Amination Reactions Mediated by Metastable Pseudo-O Masked Aryl-Co^III -nitrene Species
Inorg. Chem., 2022, 61, 14075-14085
DOI: 10.1021/acs.inorgchem.2c02111
Keywords: Catalysis, Density Functional Theory, Organometallics, Reaction mechanisms, Spectroscopy

Annette Grünwald, Bhupendra Goswami, Kevin Breitwieser, Bernd Morgenstern, Martí Gimferrer, Frank W. Heinemann, Dajana M. Momper, Christopher W.M. Kay, Dominik Munz
Palladium Terminal Imido Complexes with Nitrene Character
J. Am. Chem. Soc., 2022, 144, 8897-8901
DOI: 10.1021/jacs.2c02818
Keywords: Catalysis, Chemical bonding, Density Functional Theory, Real-space analysis, Spectroscopy

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

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

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

AbdulRajjak Shaikh, Sergio Posada-Pérez, Artur Brotons-Rufes, JasonJ. Pajski, Gulshan Vajiha, Ayesha Kumar, Albert Mateen, Miquel Poater, Mohit Solà, Luigi Chawla
Selective absorption of H2S and CO2 by azole based protic ionic liquids: A combined density functional theory and molecular dynamics study
Journal of Molecular Liquids, 2022, 367, 120558-
DOI: 10.1016/j.molliq.2022.120558
Keywords: Chemical bonding, Density Functional Theory