Salvador Moncho

发表

Dehydrogenation of a tertiary amine-borane by a rhenium complex.

E. Brothers, A. Bengali, Sohail Muhammad, 2014, Chemical communications.

Ring opening metathesis polymerization (ROMP) of five‐ to eight‐membered cyclic olefins: Computational, thermodynamic, and experimental approach

Hassan S. Bazzi, M. Al‐Hashimi, Salvador Moncho, 2017 .

Ligand Displacement Reaction Paths in a Diiron Hydrogenase Active Site Model Complex.

E. Brothers, M. Darensbourg, A. Bengali, 2016, Chemistry.

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I

J. Autschbach, Salvador Moncho, 2010, Magnetic resonance in chemistry : MRC.

Oxidative Addition of Haloalkanes to Metal Centers: A Mechanistic Investigation

A. Bengali, B. Arndtsen, Sohail Muhammad, 2014 .

Detection of an unusual intermediate in the photolysis of an iron tricarbonyl complex

A. Bengali, Salvador Moncho, W. Y. Fan, 2017 .

Ring opening metathesis polymerization (ROMP) and thio‐bromo “click” chemistry approach toward the preparation of flame‐retardant polymers

F. Carosio, Salvador Moncho, C. Hobbs, 2018 .

Green Light-Responsive CO-Releasing Polymeric Materials Derived from Ring-Opening Metathesis Polymerization.

Hassan S. Bazzi, E. Brothers, N. Mazloum, 2019, ACS applied materials & interfaces.

Ancillary Ligand Effects upon the Photochemistry of Mn(bpy)(CO)3X Complexes (X = Br-, PhCC-).

E. Brothers, F. Hasanayn, A. Bengali, 2017, Inorganic chemistry.

Methane Activations by Titanium Neopentylidene Complexes: Electronic Resilience and Steric Control.

E. Brothers, P. Petrović, S. Zarić, 2017, Inorganic chemistry.

Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3 and CO on Reductive Elimination.

E. Brothers, A. Bengali, B. Arndtsen, 2016, Chemistry.

Carbon-hydrogen bond activation by a titanium neopentylidene complex

E. Brothers, P. Petrović, S. Zarić, 2016 .

Synthetic, mechanistic, and theoretical studies on the generation of iridium hydride alkylidene and iridium hydride alkene isomers.

A. Lledós, Gregori Ujaque, P. Lara, 2009, Chemistry.

Light-enhanced displacement of methyl acrylate from iron carbonyl: investigation of the reactive intermediate via rapid-scan Fourier transform infrared and computational studies.

E. Brothers, D. Darensbourg, A. Bengali, 2013, Inorganic chemistry.

Data Mining for Predicting Gas Diffusivity in Zeolitic-imidazolate Frameworks (ZIFs)

George Giannakopoulos, E. Brothers, I. Economou, 2022, Journal of Materials Chemistry A.

Mechanism of CO displacement from an unusually labile rhenium complex: an experimental and theoretical investigation.

E. Brothers, D. Darensbourg, A. Bengali, 2012, Inorganic chemistry.

Thermal Dehydrogenation of Dimethylamine Borane Catalyzed by a Bifunctional Rhenium Complex

E. Brothers, Yanyan Wang, D. Darensbourg, 2019, Organometallics.

Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes.

E. Brothers, M. Darensbourg, A. Bengali, 2016, Inorganic chemistry.

Time resolved infrared spectroscopy: kinetic studies of weakly binding ligands in an iron-iron hydrogenase model compound.

E. Brothers, D. Darensbourg, M. Darensbourg, 2012, Inorganic chemistry.

Estimating the strength of the M-H-B interaction: a kinetic approach.

E. Brothers, D. Darensbourg, M. Sohail, 2013, Dalton transactions.

One-Pot Tandem Ring-Opening and Ring-Closing Metathesis Polymerization of Disubstituted Cyclopentenes Featuring a Terminal Alkyne Functionality

Hassan S. Bazzi, E. Brothers, S. Al-Meer, 2020 .

Reactions of gold(III) complexes with alkenes in aqueous media: generation of bis-(β-hydroxyalkyl)gold(III) complexes

J. Atwood, J. Autschbach, Chad E. Rezsnyak, 2013 .

Relativistic Zeroth-Order Regular Approximation Combined with Nonhybrid and Hybrid Density Functional Theory: Performance for NMR Indirect Nuclear Spin-Spin Coupling in Heavy Metal Compounds.

J. Autschbach, Salvador Moncho, 2010, Journal of chemical theory and computation.

Synthesis and Catalytic Activity of Supported Acenaphthoimidazolylidene Ruthenium Complex for Ring Closing Metathesis ( RCM ) and Ring Opening Metathesis Polymerization ( ROMP )

Hassan S. Bazzi, R. Grubbs, E. Brothers, 2017 .

Synthesis and catalytic activity of supported acenaphthoimidazolylidene N-heterocyclic carbene ruthenium complex for ring closing metathesis (RCM) and ring opening metathesis polymerization (ROMP)

Hassan S. Bazzi, R. Grubbs, M. Al‐Hashimi, 2016 .

The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR2 bond order single or higher?

A. Lledós, Gregori Ujaque, F. Maseras, 2009 .

When are tricoordinated PdII species accessible? Stability trends and mechanistic consequences.

A. Lledós, Gregori Ujaque, P. Espinet, 2008, Chemistry.

Experimental and computational studies on the iridium activation of aliphatic and aromatic C-H bonds of alkyl aryl ethers and related molecules.

E. Álvarez, A. Lledós, Gregori Ujaque, 2009, Chemistry.

When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis.

Benjamin G. Janesko, E. Brothers, Salvador Moncho, 2018, The Journal of chemical physics.

Cyclopalladation and reactivity of amino esters through C-H bond activation: experimental, kinetic, and density functional theory mechanistic studies.

Francisco J. Sayago, C. Cativiela, E. Laga, 2013, Chemistry.

Proton-transfer reactions to half-sandwich ruthenium trihydride complexes bearing hemilabile P,N ligands: experimental and density functional theory studies.

A. Lledós, Gregori Ujaque, M. C. Puerta, 2010, Inorganic chemistry.

Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions.

Benjamin G. Janesko, E. Brothers, Salvador Moncho, 2017, The Journal of chemical physics.

Transition-Metal-Free Homopolymerization of Pyrrolo[2,3-d:5,4-d']bisthiazoles via Nucleophilic Aromatic Substitution.

Hassan S. Bazzi, T. Marks, E. Brothers, 2021, ACS applied materials & interfaces.

Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification

M. Belić, E. Brothers, D. Sredojević, 2020, Journal of Molecular Modeling.

Nickel Bis(diselenolene) as a Catalyst for Olefin Purification.

E. Brothers, D. Sredojević, R. Raju, 2016, Inorganic chemistry.

Mechanism of Ethylene Addition to Nickel Bis(oxothiolene) and Nickel Bis(dioxolene) Complexes.

E. Brothers, D. Sredojević, R. Raju, 2016, The journal of physical chemistry. A.

What Happens Without Nickel? Cyclization Reactions of Ethylene with Ethanedithial and Related Molecules

Mohamed F. Shibl, Salvador Moncho, Edward N. Brothers, 2018, J. Comput. Chem..

Simulating Gold’s Structure-Dependent Reactivity: Nonlocal Density Functional Theory Studies of Hydrogen Activation by Gold Clusters, Nanowires, and Surfaces

John J. Determan, Benjamin G. Janesko, J. Determan, 2014 .

A Benchmark Study of H2 Activation by Au3 and Ag3 Clusters

Benjamin G. Janesko, Salvador Moncho, 2013 .

Delayed linker addition (DLA) synthesis for hybrid SOD ZIFs with unsubstituted imidazolate linkers for propylene/propane and n-butane/i-butane separations.

E. Brothers, I. Economou, P. Krokidas, 2021, Angewandte Chemie.

Tailoring the gas separation efficiency of metal organic framework ZIF-8 through metal substitution: a computational study.

E. Brothers, M. Castier, I. Economou, 2018, Physical chemistry chemical physics : PCCP.

ZIF-67 Framework: A Promising New Candidate for Propylene/Propane Separation. Experimental Data and Molecular Simulations

M. Castier, I. Economou, P. Krokidas, 2016 .

Improving a Methane C-H Activation Complex by Metal and Ligand Alterations from Computational Results.

E. Brothers, S. Zarić, M. Hall, 2023, Inorganic chemistry.

Molecular Simulation Studies of the Diffusion of Methane, Ethane, Propane, and Propylene in ZIF-8

M. Castier, I. Economou, P. Krokidas, 2015 .

Defining new limits in gas separations using modified ZIF systems.

E. Brothers, I. Economou, P. Krokidas, 2020, ACS applied materials & interfaces.

On the Efficient Separation of Gas Mixtures with the Mixed-Linker Zeolitic-Imidazolate Framework-7-8.

E. Brothers, M. Castier, I. Economou, 2018, ACS applied materials & interfaces.

MicotoXilico: An Interactive Database to Predict Mutagenicity, Genotoxicity, and Carcinogenicity of Mycotoxins

R. Gozalbes, Salvador Moncho, J. Tolosa, 2023, Toxins.

Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

John J. Determan, Benjamin G. Janesko, Salvador Moncho, 2015 .

Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation

E. Brothers, M. Hall, Salvador Moncho, 2015, Journal of Molecular Modeling.

Tunable model promoters in DFT simulations of catalysts

Benjamin G Janesko, Edward N Brothers, Andrew Mahler, 2019, J. Comput. Chem..

When are tricoordinated PdII species accessible? Stability trends and mechanistic consequences.

A. Lledós, Gregori Ujaque, P. Espinet, 2008, Chemistry.

Molecular orbital analysis of the inverse halogen dependence of nuclear magnetic shielding in LaX3, X = F, Cl, Br, I

J. Autschbach, Salvador Moncho, 2010, Magnetic resonance in chemistry : MRC.

Reversible Olefin Addition to Extended Lattices of a Nickel–Selenium Framework

M. Belić, E. Brothers, D. Sredojević, 2018, The Journal of Physical Chemistry C.

Computational investigation of the performance of ZIF-8 with encapsulated ionic liquids towards CO2 capture*

E. Brothers, I. Economou, P. Krokidas, 2019, Molecular Physics.

A review on the structural characterization of nanomaterials for nano-QSAR models

J. D. de Julián-Ortiz, Salvador Moncho, Eva Serrano-Candelas, 2024, Beilstein journal of nanotechnology.