Publications

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

Nine questions on energy decomposition analysis

Authors: Juan Andrés, Paul W. Ayers, Roberto A. Boto, Ramon Carbó‐Dorca, Henry Chermette, Jerzy Cioslowski, Julia Contreras‐García, David L. Cooper, Gernot Frenking, Carlo Gatti, Farnaz Heidar‐Zadeh, Laurent Joubert, Ángel Martín Pendás, Eduard Matito, István Mayer, Alston J. Misquitta, Yirong Mo, Julien Pilmé, Paul L. A. Popelier, Martin Rahm, Eloy Ramos‐Cordoba, Pedro Salvador, W. H. Eugen Schwarz, Shant Shahbazian, Bernard Silvi, Miquel Solà, Krzysztof Szalewicz, Vincent Tognetti, Frank Weinhold, Émilie‐Laure Zins

Journal of Computational Chemistry, 2019, 40, 26, 2248-2283

DOI: 10.1002/jcc.26003

Keywords: Chemical bonding, Computational chemistry, Method development

Towards the online computer-aided design of catalytic pockets

Authors: Laura Falivene, Zhen Cao, Andrea Petta, Luigi Serra, Albert Poater, Romina Oliva, Vittorio Scarano, Luigi Cavallo

Nature Chemistry, 2019, 11, 10, 872-879

DOI: 10.1038/s41557-019-0319-5

Keywords: Catalysis, Computational chemistry, Predictive Chemistry, Reaction mechanisms, Sustainable catalysis

Design of Iron Coordination Complexes as Highly Active Homogenous Water Oxidation Catalysts by Deuteration of Oxidation-Sensitive Sites

Authors: Zoel Codolà, Ilaria Gamba, Ferran Acuña-Parés, Carla Casadevall, Martin Clémancey, Jean-Marc Latour, Josep M. Luis, Julio Lloret-Fillol, Miquel Costas

Journal of the American Chemical Society, 2019, 141, 1, 323-333

DOI: 10.1021/jacs.8b10211

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

Assessing the pKa‐Dependent Activity of Hydroxyl Hydrogen Bond Donors in the Organocatalyzed Cycloaddition of Carbon Dioxide to Epoxides: Experimental and Theoretical Study

Authors: Prapussorn Yingcharoen, Chutima Kongtes, Sunatda Arayachukiat, Kittipong Suvarnapunya, Sai V. C. Vummaleti, Sippakorn Wannakao, Luigi Cavallo, Albert Poater, Valerio D' Elia

Advanced Synthesis & Catalysis, 2019, 361, 2, 366-373

DOI: 10.1002/adsc.201801093

Keywords: Catalysis, Computational chemistry, Organometallics, Reaction mechanisms, Sustainable catalysis

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

A simple COSMO-based method for calculation of hydration energies of neutral molecules

Authors: Alexander A. Voityuk, Sergei F. Vyboishchikov

Physical Chemistry Chemical Physics, 2019, 21, 34, 18706-18713

DOI: 10.1039/c9cp03010g

Keywords: Ab initio theory, Computational chemistry, Method development

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

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