Publications

Advanced filters

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

Keyword: Filter by specific keyword

Clean Filters

2019

Effects of Intra- and Intermolecular Hydrogen Bonding on O–H Bond Photodissociation Pathways of a Catechol Derivative

Authors: Christopher Grieco, Alex T. Hanes, Lluís Blancafort, Bern Kohler

The Journal of Physical Chemistry A, 2019, 123, 25, 5356-5366

DOI: 10.1021/acs.jpca.9b04573

Keywords: Computational chemistry, Excited states, Photochemistry, Spectroscopy

Can Density Functional Theory Be Trusted for High-Order Electric Properties? The Case of Hydrogen-Bonded Complexes

Authors: Robert Zaleśny, Miroslav Medved’, Sebastian P. Sitkiewicz, Eduard Matito, Josep M. Luis

Journal of Chemical Theory and Computation, 2019, 15, 6, 3570-3579

DOI: 10.1021/acs.jctc.9b00139

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Characterized cis-FeV(O)(OH) intermediate mimics enzymatic oxidations in the gas phase

Authors: Margarida Borrell, Erik Andris, Rafael Navrátil, Jana Roithová, Miquel Costas

Nature Communications, 2019, 10, 1

DOI: 10.1038/s41467-019-08668-2

Keywords: Catalysis, Computational chemistry, High-valent metal complexes, Oxidation, Spectroscopy

Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

Authors: Jorn D. Steen, Stepan Stepanovic, Mahsa Parvizian, Johannes W. de Boer, Ronald Hage, Juan Chen, Marcel Swart, Maja Gruden, Wesley R. Browne

Inorganic Chemistry, 2019, 58, 21, 14924-14930

DOI: 10.1021/acs.inorgchem.9b02737

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

Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity

Authors: Thibault Terencio, Erik Andris, Ilaria Gamba, Martin Srnec, Miquel Costas, Jana Roithová

Journal of the American Society for Mass Spectrometry, 2019, 30, 10, 1923-1933

DOI: 10.1007/s13361-019-02251-1

Keywords: High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

Intermolecular Hydrogen Bonding Modulates O‐H Photodissociation in Molecular Aggregates of a Catechol Derivative

Authors: Christopher Grieco, Forrest R. Kohl, Yuyuan Zhang, Sangeetha Natarajan, Lluís Blancafort, Bern Kohler

Photochemistry and Photobiology, 2019, 95, 1, 163-175

DOI: 10.1111/php.13035

Keywords: Computational chemistry, Excited states, Photochemistry, Reaction mechanisms, Spectroscopy

Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

Authors: Abril C. Castro, Heike Fliegl, Michele Cascella, Trygve Helgaker, Michal Repisky, Stanislav Komorovsky, María Ángeles Medrano, Adoración G. Quiroga, Marcel Swart

Dalton Transactions, 2019, 48, 23, 8076-8083

DOI: 10.1039/c9dt00570f

Keywords: Chemical bonding, Computational chemistry, Spectroscopy

Nonlinear optical response of endohedral all-metal electride cages 2e−Mg2+(M@E12)2−Ca2+(M = Ni, Pd, and Pt; E = Ge, Sn, and Pb)

Authors: Hui-Min He, Josep M. Luis, Wei-Hong Chen, Dan Yu, Ying Li, Di Wu, Wei-Ming Sun, Zhi-Ru Li

Journal of Materials Chemistry C, 2019, 7, 3, 645-653

DOI: 10.1039/c8tc05647a

Keywords: Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties, Spectroscopy

Octahedral iron(iv)–tosylimido complexes exhibiting single electron-oxidation reactivity

Authors: Gerard Sabenya, Ilaria Gamba, Laura Gómez, Martin Clémancey, Jonathan R. Frisch, Eric J. Klinker, Geneviève Blondin, Stéphane Torelli, Lawrence Que, Vlad Martin-Diaconescu, Jean-Marc Latour, Julio Lloret-Fillol, Miquel Costas

Chemical Science, 2019, 10, 41, 9513-9529

DOI: 10.1039/c9sc02526j

Keywords: Catalysis, Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

2018

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

Detection of Indistinct Fe−N Stretching Bands in Iron(V) Nitrides by Photodissociation Spectroscopy

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová

Chemistry – A European Journal, 2018, 24, 20, 5078-5081

DOI: 10.1002/chem.201705307

Keywords: Density Functional Theory, High-valent metal complexes, Reaction mechanisms, Spectroscopy

Spectroscopic and DFT Characterization of a Highly Reactive Nonheme FeV–Oxo Intermediate

Authors: Ruixi Fan, Joan Serrano-Plana, Williamson N. Oloo, Apparao Draksharapu, Estefanía Delgado-Pinar, Anna Company, Vlad Martin-Diaconescu, Margarida Borrell, Julio Lloret-Fillol, Enrique García-España, Yisong Guo, Emile L. Bominaar, Lawrence Que, Miquel Costas, Eckard Münck

Journal of the American Chemical Society, 2018, 140, 11, 3916-3928

DOI: 10.1021/jacs.7b11400

Keywords: Catalysis, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups

Authors: Khashayar Rajabimoghadam, Yousef Darwish, Umyeena Bashir, Dylan Pitman, Sidney Eichelberger, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch

Journal of the American Chemical Society, 2018, 140, 48, 16625-16634

DOI: 10.1021/jacs.8b08748

Keywords: Catalysis, Density Functional Theory, Homogeneous catalysis, Reaction mechanisms, Spectroscopy

Silver(I)-Catalyzed C–X, C–C, C–N, and C–O Cross-Couplings Using Aminoquinoline Directing Group via Elusive Aryl-Ag(III) Species

Authors: Lorena Capdevila, Erik Andris, Anamarija Briš, Màrius Tarrés, Steven Roldán-Gómez, Jana Roithová, Xavi Ribas

ACS Catalysis, 2018, 8, 11, 10430-10436

DOI: 10.1021/acscatal.8b03257

Keywords: Catalysis, Cross-coupling reactions, Organometallics, Reaction mechanisms, Spectroscopy

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

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

A new twist in the photophysics of the GFP chromophore: a volume-conserving molecular torsion couple

Authors: Jamie Conyard, Ismael A. Heisler, Yohan Chan, Philip C. Bulman Page, Stephen R. Meech, Lluís Blancafort

Chemical Science, 2018, 9, 7, 1803-1812

DOI: 10.1039/c7sc04091a

Keywords: Computational chemistry, Confined space, Excited states, Photochemistry, Spectroscopy

2017

Spin‐State‐Controlled Photodissociation of Iron(III) Azide to an Iron(V) Nitride Complex

Authors: Erik Andris, Rafael Navrátil, Juraj Jašík, Gerard Sabenya, Miquel Costas, Martin Srnec, Jana Roithová

Angewandte Chemie International Edition, 2017, 56, 45, 14057-14060

DOI: 10.1002/anie.201707420

Keywords: Excited states, High-valent metal complexes, Spectroscopy

The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

Authors: Abril C. Castro, Marcel Swart, Célia Fonseca Guerra

Physical Chemistry Chemical Physics, 2017, 19, 21, 13496-13502

DOI: 10.1039/c7cp00397h

Keywords: Chemical bonding, Computational chemistry, Density Functional Theory, Spectroscopy

Trapping of superoxido cobalt and peroxido dicobalt species formed reversibly from CoII and O2

Authors: Teresa Corona, Sandeep K. Padamati, Ferran Acuña-Parés, Carole Duboc, Wesley R. Browne, Anna Company

Chem. Commun., 2017, 53, 86, 11782-11785

DOI: 10.1039/c7cc05904c

Keywords: Density Functional Theory, High-valent metal complexes, Oxidation, Reaction mechanisms, Spectroscopy

« Previous 1 2 345 Next »