If you made any changes in Pure these will be visible here soon.

Research Output 2008 2019

  • 517 Citations
  • 13 h-Index
  • 43 Article
  • 1 Conference contribution
Filter
Article
2019

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

Mohamed, A. M. O., Moncho, S., Krokidas, P., Kakosimos, K., Brothers, E. N. & Economou, I. G., 1 Jan 2019, (Accepted/In press) In : Molecular Physics.

Research output: Contribution to journalArticle

Ionic Liquids
Anions
Cations
liquids
anions

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

Gandra, U. R., Sinopoli, A., Moncho Escriva, S., Nandakumar, M., Ninković, D. B., Zarić, S. D., Sohail, M., Al-Meer, S., Brothers, E., Mazloum, N., Al-Hashimi, M. & Bazzi, H. S., 1 Jan 2019, (Accepted/In press) In : ACS Applied Materials and Interfaces.

Research output: Contribution to journalArticle

Methyl Green
Ring opening polymerization
Carbon Monoxide
Carbon monoxide
Polymers

Thermal Dehydrogenation of Dimethylamine Borane Catalyzed by a Bifunctional Rhenium Complex

Yempally, V., Moncho Escriva, S., Wang, Y., Kyran, S. J., Fan, W. Y., Brothers, E., Darensbourg, D. J. & Bengali, A. A., 1 Jan 2019, In : Organometallics.

Research output: Contribution to journalArticle

Boranes
Rhenium
boranes
rhenium
Dehydrogenation

Tunable model promoters in DFT simulations of catalysts

Mahler, A., Panno, K., Janesko, B. G., Moncho Escriva, S. & Brothers, E., 1 Jan 2019, In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

Carbon Monoxide
Catalyst
Promoter
Discrete Fourier transforms
Hydrogen
2018
8 Citations (Scopus)

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

Krokidas, P., Moncho Escriva, S., Brothers, E., Castier, M., Jeong, H. K. & Economou, I., 21 Nov 2018, In : ACS Applied Materials and Interfaces. 10, 46, p. 39631-39644 14 p.

Research output: Contribution to journalArticle

Gas mixtures
Gases
Molecules

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

Sredojević, D. N., Moncho Escriva, S., Raju, R. K., Belić, M. R. & Brothers, E., 4 Oct 2018, In : Journal of Physical Chemistry C. 122, 39, p. 22424-22434 11 p.

Research output: Contribution to journalArticle

Selenium
Alkenes
selenium
Nickel
alkenes
4 Citations (Scopus)

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

Grubb, J., Carosio, F., Vasireddy, M., Moncho Escriva, S., Brothers, E. & Hobbs, C. E., 15 Mar 2018, In : Journal of Polymer Science, Part A: Polymer Chemistry. 56, 6, p. 645-652 8 p.

Research output: Contribution to journalArticle

Flame Retardants
Ring opening polymerization
Flame retardants
Polymers
Flame resistance
10 Citations (Scopus)
Substitution reactions
Gases
Metals
substitutes
flexibility
7 Citations (Scopus)
admixtures
Catalysis
catalysis
Density functional theory
density functional theory
2017
5 Citations (Scopus)

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

Yempally, V., Moncho Escriva, S., Hasanayn, F., Fan, W. Y., Brothers, E. & Bengali, A. A., 18 Sep 2017, In : Inorganic Chemistry. 56, 18, p. 11244-11253 10 p.

Research output: Contribution to journalArticle

Photochemistry
Photochemical reactions
Carbon Monoxide
photochemical reactions
isomerization

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

Anju, R. S., Moncho Escriva, S., Brothers, E., Fan, W. Y., Madrahimov, S. & Bengali, A. A., 1 Jan 2017, In : Journal of Organometallic Chemistry. 851, p. 189-193 5 p.

Research output: Contribution to journalArticle

formic acid
Phosphites
Alkanes
Photoexcitation
Photolysis
3 Citations (Scopus)

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

Ninković, D. B., Moncho Escriva, S., Petrović, P. V., Zarić, S. D., Hall, M. B. & Brothers, E., 7 Aug 2017, In : Inorganic Chemistry. 56, 15, p. 9264-9272 9 p.

Research output: Contribution to journalArticle

resilience
Methane
Titanium
phosphine
methane
17 Citations (Scopus)
Cycloparaffins
Ring opening polymerization
Olefins
Strain energy
Thermodynamics
Benchmarking
Cyclization
Ethylene
Alkenes
Nickel
6 Citations (Scopus)
Discrete Fourier transforms
Reaction kinetics
reaction kinetics
Carbon
Reaction intermediates
2016
5 Citations (Scopus)

Carbon-hydrogen bond activation by a titanium neopentylidene complex

Ninković, D. B., Moncho Escriva, S., Petrović, P. V., Zarić, S. D., Hall, M. B. & Brothers, E., 2 Jul 2016, In : Journal of Coordination Chemistry. 69, 11-13, p. 1759-1768 10 p.

Research output: Contribution to journalArticle

Methane
Titanium
Hydrogen bonds
Carbon
methane
25 Citations (Scopus)

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

Lunsford, A. M., Blank, J. H., Moncho Escriva, S., Haas, S. C., Sohail, M., Brothers, E., Darensbourg, M. Y. & Bengali, A. A., 19 Jan 2016, In : Inorganic Chemistry. 55, 2, p. 964-973 10 p.

Research output: Contribution to journalArticle

Boranes
boranes
Carbon Monoxide
Catalysis
catalysis
11 Citations (Scopus)

Computational Study of the Palladium-Catalyzed Carbonylative Synthesis of Aromatic Acid Chlorides: The Synergistic Effect of PtBu3and CO on Reductive Elimination

Quesnel, J. S., Moncho Escriva, S., Ylijoki, K. E. O., Torres, G. M., Brothers, E., Bengali, A. A. & Arndtsen, B. A., 2016, In : Chemistry - A European Journal. 22, 42, p. 15107-15118 12 p.

Research output: Contribution to journalArticle

phosphine
Palladium
Carboxylic acids
Carbonylation
Chlorides

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

Blank, J. H., Moncho Escriva, S., Lunsford, A. M., Brothers, E., Darensbourg, M. Y. & Bengali, A. A., 2016, In : Chemistry - A European Journal. 22, 36, p. 12752-12760 9 p.

Research output: Contribution to journalArticle

Hydrogenase
Carbon Monoxide
Catalytic Domain
Ligands
Alkynes
3 Citations (Scopus)

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

Sredojevic, D. N., Raju, R. K., Moncho Escriva, S. & Brothers, E., 29 Sep 2016, In : Journal of Physical Chemistry A. 120, 38, p. 7561-7568 8 p.

Research output: Contribution to journalArticle

Nickel
ethylene
nickel
Alkenes
Isomers
5 Citations (Scopus)

Nickel Bis(diselenolene) as a Catalyst for Olefin Purification

Raju, R. K., Sredojevic, D. N., Moncho Escriva, S. & Brothers, E., 17 Oct 2016, In : Inorganic Chemistry. 55, 20, p. 10182-10191 10 p.

Research output: Contribution to journalArticle

Alkenes
Nickel
purification
alkenes
Purification
10 Citations (Scopus)
Ruthenium
metathesis
Ring opening polymerization
carbenes
closing
55 Citations (Scopus)

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

Krokidas, P., Castier, M., Moncho Escriva, S., Sredojevic, D. N., Brothers, E., Kwon, H. T., Jeong, H. K., Lee, J. S. & Economou, I., 5 May 2016, In : Journal of Physical Chemistry C. 120, 15, p. 8116-8124 9 p.

Research output: Contribution to journalArticle

Propane
data simulation
propylene
propane
field theory (physics)
2015
2 Citations (Scopus)
Alkenes
Organometallics
Nickel
alkenes
Olefins
41 Citations (Scopus)

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

Krokidas, P., Castier, M., Moncho Escriva, S., Brothers, E. & Economou, I., 9 Nov 2015, In : Journal of Physical Chemistry C. 119, 48, p. 27028-27037 10 p.

Research output: Contribution to journalArticle

Propane
Ethane
Methane
propylene
propane
2 Citations (Scopus)

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

Determan, J. J., Moncho Escriva, S., Brothers, E. & Janesko, B. G., 1 Dec 2015, In : International Journal of Quantum Chemistry. 115, 24, p. 1718-1725 8 p.

Research output: Contribution to journalArticle

Coinage
Carbon Nanotubes
catalytic activity
Catalyst activity
Metals
2014
16 Citations (Scopus)

Dehydrogenation of a tertiary amine-borane by a rhenium complex

Sohail, M., Moncho Escriva, S., Brothers, E. & Bengali, A. A., 4 Jun 2014, In : Chemical Communications. 50, 44, p. 5874-5877 4 p.

Research output: Contribution to journalArticle

Boranes
Rhenium
Photolysis
Dehydrogenation
Carbon Monoxide
13 Citations (Scopus)

Oxidative addition of haloalkanes to metal centers: A mechanistic investigation

Yempally, V., Moncho Escriva, S., Sohail, M., Brothers, E., Arndtsen, B. A. & Bengali, A. A., 14 Jul 2014, In : Organometallics. 33, 13, p. 3591-3595 5 p.

Research output: Contribution to journalArticle

Carbon Monoxide
photolysis
Metals
Photolysis
metals
6 Citations (Scopus)
Gold
Nanowires
Density functional theory
Hydrogen
nanowires
2013
14 Citations (Scopus)

A benchmark study of H2 activation by Au3 and Ag 3 clusters

Moncho Escriva, S., Brothers, E. & Janesko, B. G., 18 Apr 2013, In : Journal of Physical Chemistry C. 117, 15, p. 7487-7496 10 p.

Research output: Contribution to journalArticle

Density functional theory
Chemical activation
functionals
activation
density functional theory
25 Citations (Scopus)

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

Laga, E., García-Montero, A., Sayago, F. J., Soler, T., Moncho Escriva, S., Cativiela, C., Martínez, M. & Urriolabeitia, E. P., 16 Dec 2013, In : Chemistry - A European Journal. 19, 51, p. 17398-17412 15 p.

Research output: Contribution to journalArticle

Organophosphonates
Density functional theory
Esters
Chemical activation
Amines
7 Citations (Scopus)

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

Sohail, M., Moncho Escriva, S., Brothers, E., Darensbourg, D. J. & Bengali, A. A., 6 May 2013, In : Dalton Transactions. 42, 19, p. 6720-6723 4 p.

Research output: Contribution to journalArticle

Boranes
Carbon Monoxide
Kinetics
Photolysis
Coordination Complexes
2 Citations (Scopus)

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

Sohail, M., Moncho Escriva, S., Li, B., Kyran, S. J., Brothers, E., Darensbourg, D. J. & Bengali, A. A., 4 Nov 2013, In : Inorganic Chemistry. 52, 21, p. 12655-12660 6 p.

Research output: Contribution to journalArticle

Fourier Analysis
acrylates
Fourier transforms
phosphine
Iron
10 Citations (Scopus)

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

Rezsnyak, C. E., Autschbach, J., Atwood, J. D. & Moncho Escriva, S., 2013, In : Journal of Coordination Chemistry. 66, 7, p. 1153-1165 13 p.

Research output: Contribution to journalArticle

Alkenes
Gold
alkenes
Olefins
gold
2012
9 Citations (Scopus)

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

Sohail, M., Yempally, V., Anas, M., Moncho Escriva, S., Kyran, S. J., Brothers, E., Darensbourg, D. J. & Bengali, A. A., 3 Dec 2012, In : Inorganic Chemistry. 51, 23, p. 13041-13049 9 p.

Research output: Contribution to journalArticle

Rhenium
rhenium
Carbon Monoxide
ligands
Ligands
7 Citations (Scopus)

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

Sohail, M., Moncho Escriva, S., Brothers, E., Darensbourg, M. Y., Darensbourg, D. J. & Bengali, A. A., 2 Jul 2012, In : Inorganic Chemistry. 51, 13, p. 7362-7369 8 p.

Research output: Contribution to journalArticle

Infrared spectroscopy
Spectrum Analysis
Iron
infrared spectroscopy
Ligands
2010
16 Citations (Scopus)
Magnetic shielding
Halogens
Molecular orbitals
Shielding
Tensors
25 Citations (Scopus)

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

Jiménez-Tenorio, M., Puerta, C., Valerga, P., Moncho Escriva, S., Ujaque, G. & Lledós, A., 19 Jul 2010, In : Inorganic Chemistry. 49, 14, p. 6035-6057 23 p.

Research output: Contribution to journalArticle

Bearings (structural)
Proton transfer
Ruthenium
quinoline
ruthenium
48 Citations (Scopus)
Heavy metal compounds
spin-spin coupling
metal compounds
heavy metals
nuclear spin
2009
25 Citations (Scopus)

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

Lara, P., Paneque, M., Poveda, M. L., Santos, L. L., Valpuesta, J. E. V., Carmona, E., Moncho Escriva, S., Ujaque, G., Lledós, A., Alvarez, E. & Mereiter, K., 14 Sep 2009, In : Chemistry - A European Journal. 15, 36, p. 9034-9045 12 p.

Research output: Contribution to journalArticle

Iridium
Ethers
Hydrides
Chemical activation
Hydrogen
24 Citations (Scopus)

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

Lara, P., Paneque, M., Poveda, M. L., Santos, L. L., Valpuesta, J. E. V., Salazar, V., Carmona, E., Moncho Escriva, S., Ujaque, G., Lledós, A., Maya, C. & Mereiter, K., 14 Sep 2009, In : Chemistry - A European Journal. 15, 36, p. 9046-9057 12 p.

Research output: Contribution to journalArticle

Anisoles
Iridium
Alkenes
Hydrides
Isomers
8 Citations (Scopus)

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

Moncho Escriva, S., Ujaque, G., Espinet, P., Maseras, F. & Lledós, A., May 2009, In : Theoretical Chemistry Accounts. 123, 1-2, p. 75-84 10 p.

Research output: Contribution to journalArticle

Amides
amides
Stabilization
stabilization
Ligands
2008
43 Citations (Scopus)

When are tricoordinated PdII species accessible? stability trends and mechanistic consequences

Moncho Escriva, S., Ujaque, G., Lledós, A. & Espinet, P., 10 Oct 2008, In : Chemistry - A European Journal. 14, 29, p. 8986-8994 9 p.

Research output: Contribution to journalArticle

Ligands
Dimerization
Palladium
Organometallics
Discrete Fourier transforms