Publications

Advanced filters

Author/s: Enter the author's full name or part of their name

Keyword: Filter by specific keyword

Clean Filters

2018

Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron‐Transport Chain for the Conversion of FADH2 into FAD

Authors: Daniel F. A. R. Dourado, Marcel Swart, Alexandra T. P. Carvalho

Chemistry – A European Journal, 2018, 24, 20, 5246-5252

DOI: 10.1002/chem.201704622

Keywords: Computational chemistry, Electron and energy transfer, Metalloproteins, Molecular Dynamics simulations, Reaction mechanisms

Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism

Authors: Maria Letizia Merlini, George J. P. Britovsek, Marcel Swart, Paola Belanzoni

ACS Catalysis, 2018, 8, 4, 2944-2958

DOI: 10.1021/acscatal.7b03559

Keywords: Catalysis, Computational chemistry, Density Functional Theory, High-valent metal complexes, Homogeneous catalysis

Acid‐Triggered O−O Bond Heterolysis of a Nonheme FeIII(OOH) Species for the Stereospecific Hydroxylation of Strong C−H Bonds

Authors: Joan Serrano‐Plana, Ferran Acuña‐Parés, Valeria Dantignana, Williamson N. Oloo, Esther Castillo, Apparao Draksharapu, Christopher J. Whiteoak, Vlad Martin‐Diaconescu, Manuel G. Basallote, Josep M. Luis, Lawrence Que, Miquel Costas, Anna Company

Chemistry – A European Journal, 2018, 24, 20, 5331-5340

DOI: 10.1002/chem.201704851

Keywords: Computational chemistry, Density Functional Theory, Oxidation, Reaction mechanisms, Spectroscopy

Ligand-Controlled Chemoselective C(acyl)–O Bond vs C(aryl)–C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2)–C(sp3) Cross-Couplings

Authors: Adisak Chatupheeraphat, Hsuan-Hung Liao, Watchara Srimontree, Lin Guo, Yury Minenkov, Albert Poater, Luigi Cavallo, Magnus Rueping

Journal of the American Chemical Society, 2018, 140, 10, 3724-3735

DOI: 10.1021/jacs.7b12865

Keywords: Catalysis, Computational chemistry, Cross-coupling reactions, Organometallics, Sustainable catalysis

Pd immobilized on dendrimer decorated halloysite clay: Computational and experimental study on the effect of dendrimer generation, Pd valance and incorporation of terminal functionality on the catalytic activity

Authors: Naeimeh Bahri-Laleh, Samaheh Sadjadi, Albert Poater

Journal of Colloid and Interface Science, 2018, 531, 421-432

DOI: 10.1016/j.jcis.2018.07.039

Keywords: Ab initio theory, Catalysis, Chemical bonding, Computational chemistry

The activity of indenylidene derivatives in olefin metathesis catalysts

Authors: Maria Voccia, Steven P Nolan, Luigi Cavallo, Albert Poater

Beilstein Journal of Organic Chemistry, 2018, 14, 2956-2963

DOI: 10.3762/bjoc.14.275

Keywords: Catalysis, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Single‐Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2‐into‐NH3

Authors: Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K. Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, Jean‐Marie Basset

Angewandte Chemie International Edition, 2018, 57, 48, 15812-15816

DOI: 10.1002/anie.201810409

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Predictive Chemistry, Reaction mechanisms

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Authors: Jordi Poater, Miquel Duran, Miquel Solà

Frontiers in Chemistry, 2018, 6

DOI: 10.3389/fchem.2018.00561

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Electron delocalization

Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex

Authors: Raju Dey, Janet C. Mohandas, Manoja K. Samantaray, Ali Hamieh, Santosh Kavitake, Yin Chen, Edy Abou-Hamad, Luigi Cavallo, Albert Poater, Jean-Marie Basset

Catalysts, 2018, 8, 11, 507

DOI: 10.3390/catal8110507

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Well-Defined Phosphine-Free Iron-Catalyzed N-Ethylation and N-Methylation of Amines with Ethanol and Methanol

Authors: Alexis Lator, Sylvain Gaillard, Albert Poater, Jean-Luc Renaud

Organic Letters, 2018, 20, 19, 5985-5990

DOI: 10.1021/acs.orglett.8b02080

Keywords: Ab initio theory, Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms

Thermally induced hopping model for long-range triplet excitation energy transfer in DNA

Authors: Lluís Blancafort, Alexander A. Voityuk

Physical Chemistry Chemical Physics, 2018, 20, 7, 4997-5000

DOI: 10.1039/c7cp07811k

Keywords: Computational chemistry, Electron and energy transfer, Photochemistry

A simple model for calculating atomic charges in molecules

Authors: Alexander A. Voityuk, Anton J. Stasyuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2018, 20, 36, 23328-23337

DOI: 10.1039/c8cp03764g

Keywords: Ab initio theory, Chemical bonding, Computational chemistry, Method development, Real-space analysis

Understanding light-driven H2 evolution through the electronic tuning of aminopyridine cobalt complexes

Authors: Arnau Call, Federico Franco, Noufal Kandoth, Sergio Fernández, María González-Béjar, Julia Pérez-Prieto, Josep M. Luis, Julio Lloret-Fillol

Chemical Science, 2018, 9, 9, 2609-2619

DOI: 10.1039/c7sc04328g

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Spectroscopy, Sustainable catalysis

Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid

Authors: Paolo Pirovano, Abigail R. Berry, Marcel Swart, Aidan R. McDonald

Dalton Transactions, 2018, 47, 1, 246-250

DOI: 10.1039/c7dt03316h

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Homogeneous catalysis, Reaction mechanisms

Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes

Authors: Juan Pablo Martínez, María Vizuete, Luis M. Arellano, Albert Poater, F. Matthias Bickelhaupt, Fernando Langa, Miquel Solà

Nanoscale, 2018, 10, 31, 15078-15089

DOI: 10.1039/c8nr03480j

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Nanocages, Organometallics

Influence of the charge on the reactivity of azafullerenes

Authors: Yago García-Rodeja, Miquel Solà, Israel Fernández

Physical Chemistry Chemical Physics, 2018, 20, 44, 28011-28018

DOI: 10.1039/c8cp06031b

Keywords: Computational chemistry, Cycloaddition, Density Functional Theory, Fullerenes, Reaction mechanisms

Insights into mechanism and selectivity in ruthenium(ii)-catalysed ortho-arylation reactions directed by Lewis basic groups

Authors: Jamie McIntyre, Irene Mayoral-Soler, Pedro Salvador, Albert Poater, David J. Nelson

Catalysis Science & Technology, 2018, 8, 12, 3174-3182

DOI: 10.1039/c8cy00592c

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

Mechanistic insights into the SN2-type reactivity of aryl-Co(iii) masked-carbenes for C–C bond forming transformations

Authors: O. Planas, S. Roldán-Gómez, V. Martin-Diaconescu, J. M. Luis, A. Company, X. Ribas

Chemical Science, 2018, 9, 26, 5736-5746

DOI: 10.1039/c8sc00851e

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Reaction mechanisms, Spectroscopy

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties

Authors: Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics, 2018, 20, 11, 7676-7685

DOI: 10.1039/c7cp07656h

Keywords: Aromaticity, Chemical bonding, Computational chemistry, Density Functional Theory, Molecular similarity

Au(i)-Catalyzed hydroarylation of alkenes with N,N-dialkylanilines: a dual gold catalysis concept

Authors: Ibrahim Abdellah, Albert Poater, Jean-François Lohier, Annie-Claude Gaumont

Catalysis Science & Technology, 2018, 8, 24, 6486-6492

DOI: 10.1039/c8cy01309h

Keywords: Catalysis, Computational chemistry, Density Functional Theory, Organometallics, Reaction mechanisms

« Previous 1...13 141516 17 18 Next »