Hydrolysis of Acetamide on Low-Index CeO2 Surfaces: Ceria as a Deamidation and General De-esterification Catalyst

Elucidating the Mechanism of Ambient-Temperature Aldol Condensation of Acetaldehyde on Ceria

(2021) Suman Bhasker-Ranganath et al.   ACS Catalysis

Understanding Dimethyl Methylphosphonate Adsorption and Decomposition on Mesoporous CeO2

(2021) Tianyu Li et al.   ACS Applied Materials & Interfaces

Theoretical analysis of the adsorption of phosphoric acid and model phosphate monoesters on CeO2(111)

(2020) Suman Bhasker-Ranganath et al.   SURFACE SCIENCE

Direct Phenolysis Reactions of Unactivated Amides into Phenolic Esters Promoted by a Heterogeneous CeO2 Catalyst

(2019) Md. Nurnobi Rashed et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanistic Insights into the Ceria-Catalyzed Synthesis of Carbamates as Polyurethane Precursors

(2019) Begoña Puértolas et al.   ACS Catalysis

Hydrolysis of transferrin promoted by a cerium(IV)-Keggin polyoxometalate

(2019) Jens Moons et al.   POLYHEDRON

Implicit self-consistent electrolyte model in plane-wave density-functional theory

(2019) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical investigation of dephosphorylation of phosphate monoesters on CeO 2 (111)

(2018) Chuanlin Zhao et al.   CATALYSIS TODAY

Combined theoretical and experimental study on alcoholysis of amides on CeO 2 surface: A catalytic interplay between Lewis acid and base sites

(2018) Takashi Kamachi et al.   CATALYSIS TODAY

Theoretical Investigation of the Structural Stabilities of Ceria Surfaces and Supported Metal Nanocluster in Vapor and Aqueous Phases

(2018) Zhibo Ren et al.   Journal of Physical Chemistry C

Nucleobase deaminases: a potential enzyme system for new therapies

(2018) Vandana Gaded et al.   RSC Advances

Esterification of Tertiary Amides by Alcohols Through C−N Bond Cleavage over CeO2

(2018) Takashi Toyao et al.   ChemCatChem

Selectivity and Reactivity of ZrIV and CeIV Substituted Keggin Type Polyoxometalates Toward Cytochrome c in Surfactant Solutions

(2018) Thomas Quanten et al.   Frontiers in Chemistry

Amide Bond Activation of Biological Molecules

(2018) Sriram Mahesh et al.   MOLECULES

Adsorbate Pairing on Oxide Surfaces: Influence on Reactivity and Dependence on Oxide, Adsorbate Pair, and Density Functional

(2017) Maxime Van den Bossche et al.   Journal of Physical Chemistry C

Methyl Formate Formation during Methanol Conversion over the (111) Ceria Surface

(2017) Ariana Beste et al.   Journal of Physical Chemistry C

Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments

(2017) Ivano E. Castelli et al.   Journal of Physical Chemistry C

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Catalytic Dephosphorylation Using Ceria Nanocrystals

(2017) Michael J. Manto et al.   ACS Catalysis

Ceria Catalysts at Nanoscale: How Do Crystal Shapes Shape Catalysis?

(2017) Alessandro Trovarelli et al.   ACS Catalysis

Reactivity descriptors for ceria in catalysis

(2016) Marçal Capdevila-Cortada et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

Metal assisted peptide bond hydrolysis: Chemistry, biotechnology and toxicological implications

(2016) Nina E. Wezynfeld et al.   COORDINATION CHEMISTRY REVIEWS

Tuning the Selectivity and Reactivity of Metal-Substituted Polyoxometalates as Artificial Proteases by Varying the Nature of the Embedded Lewis Acid Metal Ion

(2016) Annelies Sap et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Reactivity and reaction intermediates for acetic acid adsorbed on CeO 2 (1 1 1)

(2015) Florencia C. Calaza et al.   CATALYSIS TODAY

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetics and Thermodynamics of H2O Dissociation on Reduced CeO2(111)

(2014) Heine A. Hansen et al.   Journal of Physical Chemistry C

Electrostatics of solvated systems in periodic boundary conditions

(2014) Oliviero Andreussi et al.   PHYSICAL REVIEW B

Morphology-dependent surface chemistry and catalysis of CeO2nanocrystals

(2014) Weixin Huang et al.   Catalysis Science & Technology

Versatile and sustainable alcoholysis of amides by a reusable CeO2 catalyst

(2014) S. M. A. Hakim Siddiki et al.   RSC Advances

Oxygen Defects and Surface Chemistry of Ceria: Quantum Chemical Studies Compared to Experiment

(2013) Joachim Paier et al.   CHEMICAL REVIEWS

A Mechanistic Study of the Spontaneous Hydrolysis of Glycylserine as the Simplest Model for Protein Self-Cleavage

(2013) Tzvetan T. Mihaylov et al.   CHEMISTRY-A EUROPEAN JOURNAL

Polyoxometalates as a Novel Class of Artificial Proteases: Selective Hydrolysis of Lysozyme under Physiological pH and Temperature Promoted by a Cerium(IV) Keggin-Type Polyoxometalate

(2013) Karen Stroobants et al.   CHEMISTRY-A EUROPEAN JOURNAL

Shape-Controlled Ceria-based Nanostructures for Catalysis Applications

(2013) Zhen-An Qiao et al.   ChemSusChem

Surface structure dependence of selective oxidation of ethanol on faceted CeO2 nanocrystals

(2013) Meijun Li et al.   JOURNAL OF CATALYSIS

Morphology control of ceria nanocrystals for catalytic conversion of CO2 with methanol

(2013) Shengping Wang et al.   Nanoscale

Variations in Reactivity on Different Crystallographic Orientations of Cerium Oxide

(2013) David R. Mullins et al.   TOPICS IN CATALYSIS

Insights into the Ceria-Catalyzed Ketonization Reaction for Biofuels Applications

(2013) Ryan W. Snell et al.   ACS Catalysis

Zinc-Catalyzed Amide Cleavage and Esterification of β-Hydroxyethylamides

(2012) Yusuke Kita et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

First-Principles Design of Highly Active and Selective Catalysts for Phosgene-Free Synthesis of Aromatic Polyurethanes

(2012) Siris Laursen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Shape-controlled synthesis and catalytic application of ceria nanomaterials

(2012) Dengsong Zhang et al.   DALTON TRANSACTIONS

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Insight into the Adsorption of Water on the Clean CeO2(111) Surface with van der Waals and Hybrid Density Functionals

(2012) Delia Fernández-Torre et al.   Journal of Physical Chemistry C

Water Adsorption and Its Effect on the Stability of Low Index Stoichiometric and Reduced Surfaces of Ceria

(2012) Marco Molinari et al.   Journal of Physical Chemistry C

Oxygen Vacancy-Assisted Coupling and Enolization of Acetaldehyde on CeO2(111)

(2012) Florencia C. Calaza et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Mechanism and Three-Dimensional Structure of Adenine Deaminase,

(2011) Siddhesh S. Kamat et al.   BIOCHEMISTRY

Effect of Pd surface structure on the activation of methyl acetate

(2011) Lijun Xu et al.   CATALYSIS TODAY

Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism

(2011) Hui-Ying Li et al.   CHEMICAL COMMUNICATIONS

On the structure dependence of CO oxidation over CeO2 nanocrystals with well-defined surface planes

(2011) Zili Wu et al.   JOURNAL OF CATALYSIS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

New chelating ligands for Co(III)-based peptide-cleaving catalysts selective for pathogenic proteins of amyloidoses

(2010) Woo Suk Chei et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

On the origin of the catalytic power of carboxypeptidase A and other metalloenzymes

(2009) Alexandra Vardi Kilshtain et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

CO Adsorption and Oxidation on Ceria Surfaces from DFT+U Calculations

(2008) Min Huang et al.   Journal of Physical Chemistry C