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Research Output 2002 2019

  • 1247 Citations
  • 20 h-Index
  • 84 Article
  • 1 Conference contribution
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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
3 Citations (Scopus)

Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: The case of nickel bis(dithiolene)

Malenov, D. P., Veljković, D. Z., Hall, M. B., Brothers, E. & Zarić, S. D., 1 Jan 2019, In : Physical Chemistry Chemical Physics. 21, 3, p. 1198-1206 9 p.

Research output: Contribution to journalArticle

Nickel
chelates
nickel
rings
Benzene

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
3 Citations (Scopus)

Visible light absorption of surface-modified Al2O3 powders: A comparative DFT and experimental study

Ðorđević, V., Sredojević, D. N., Dostanić, J., Lončarević, D., Ahrenkiel, S. P., Švrakić, N., Brothers, E., Belić, M. & Nedeljković, J. M., 1 Jan 2019, In : Microporous and Mesoporous Materials. 273, p. 41-49 9 p.

Research output: Contribution to journalArticle

electromagnetic absorption
Powders
Light absorption
Density functional theory
Salicylic acid
2018
4 Citations (Scopus)

Formic Acid Synthesis by CO2 Hydrogenation over Single-Atom Catalysts Based on Ru and Cu Embedded in Graphene

Sredojević, D. N., Šljivančanin, Ž., Brothers, E. & Belić, M. R., 7 Mar 2018, In : ChemistrySelect. 3, 9, p. 2631-2637 7 p.

Research output: Contribution to journalArticle

formic acid
Graphite
Hydrogenation
Atoms
Catalysts
9 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
12 Citations (Scopus)

Probing the carbon-hydrogen activation of alkanes following photolysis of Tp′Rh(CNR)(carbodiimide): A computational and time-resolved infrared spectroscopic study

Guan, J., Wriglesworth, A., Sun, X. Z., Brothers, E., Zarić, S. D., Evans, M. E., Jones, W. D., Towrie, M., Hall, M. B. & George, M. W., 7 Feb 2018, In : Journal of the American Chemical Society. 140, 5, p. 1842-1854 13 p.

Research output: Contribution to journalArticle

Carbodiimides
Alkanes
Photolysis
Carbon Monoxide
Paraffins
1 Citation (Scopus)

Recent computational studies on transition-metal carbon-hydrogen bond activation of alkanes

Guan, J., Zarić, S. D., Brothers, E. & Hall, M. B., 1 Jan 2018, (Accepted/In press) In : International Journal of Quantum Chemistry.

Research output: Contribution to journalArticle

Alkanes
alkanes
Transition metals
Hydrogen bonds
Carbon

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
2 Citations (Scopus)

Unraveling the Role of a Flexible Tetradentate Ligand in the Aerobic Oxidative Carbon-Carbon Bond Formation with Palladium Complexes: A Computational Mechanistic Study

Peng, Q., Wang, Z., Zarić, S. D., Brothers, E. & Hall, M. B., 21 Mar 2018, In : Journal of the American Chemical Society. 140, 11, p. 3929-3939 11 p.

Research output: Contribution to journalArticle

Palladium
Carbon
Ligands
Molecular orbitals
Oxidative Coupling
7 Citations (Scopus)
admixtures
Catalysis
catalysis
Density functional theory
density functional theory
2017
6 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
5 Citations (Scopus)

Interactions of aromatic residues in amyloids: A survey of protein data bank crystallographic data

Stanković, I. M., Božinovski, D. M., Brothers, E., Belić, M. R., Hall, M. B. & Zarić, S. D., 1 Jan 2017, In : Crystal Growth and Design. 17, 12, p. 6353-6362 10 p.

Research output: Contribution to journalArticle

Serum Amyloid A Protein
Amyloid
proteins
Proteins
Aromatic Amino Acids
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
13 Citations (Scopus)

Synthesis of low band gap polymers based on pyrrolo[3,2-d: 4,5-d′]bisthiazole (PBTz) and thienylenevinylene (TV) for organic thin-film transistors (OTFTs)

Patra, D., Lee, J., Lee, J., Sredojevic, D. N., White, A. J. P., Bazzi, H. S., Brothers, E., Heeney, M., Fang, L., Yoon, M. H. & Al-Hashimi, M., 2017, In : Journal of Materials Chemistry C. 5, 9, p. 2247-2258 12 p.

Research output: Contribution to journalArticle

Thin film transistors
Polymers
Energy gap
Copolymers
Hole mobility
4 Citations (Scopus)
Rhenium
Ruthenium
rhenium
Ground state
ruthenium
2 Citations (Scopus)

Unexpected Importance of Aromatic–Aliphatic and Aliphatic Side Chain–Backbone Interactions in the Stability of Amyloids

Ninković, D. B., Malenov, D. P., Petrović, P. V., Brothers, E., Niu, S., Hall, M. B., Belić, M. R. & Zarić, S. D., 16 Aug 2017, In : Chemistry - A European Journal. 23, 46, p. 11046-11053 8 p.

Research output: Contribution to journalArticle

Amyloid
Aromatic Amino Acids
Density functional theory
Hydrogen
Hydrogen bonds
Benchmarking
Cyclization
Ethylene
Alkenes
Nickel
6 Citations (Scopus)
Discrete Fourier transforms
Reaction kinetics
reaction kinetics
Carbon
Reaction intermediates
2016
16 Citations (Scopus)

Aliphatic-aromatic stacking interactions in cyclohexane-benzene are stronger than aromatic-aromatic interaction in the benzene dimer

Ninković, D. B., Vojislavljević-Vasilev, D. Z., Medaković, V. B., Hall, M. B., Brothers, E. & Zarić, S. D., 2016, In : Physical Chemistry Chemical Physics. 18, 37, p. 25791-25795 5 p.

Research output: Contribution to journalArticle

Benzene
Dimers
cyclohexane
benzene
dimers
10 Citations (Scopus)

A unified set of experimental organometallic data used to evaluate modern theoretical methods

Raju, R. K., Bengali, A. A. & Brothers, E., 2016, In : Dalton Transactions. 45, 35, p. 13766-13778 13 p.

Research output: Contribution to journalArticle

Organometallics
Enthalpy
Ligands
Metals
Benchmarking
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

Iron(0) mediated C-H activation of 1-hexyne: A mechanistic study using time-resolved infrared spectroscopy

Blank, J. H., Raju, R. K., Yan, T., Brothers, E., Darensbourg, M. Y. & Bengali, A. A., 2016, In : Dalton Transactions. 45, 31, p. 12292-12296 5 p.

Research output: Contribution to journalArticle

Time and motion study
Infrared spectroscopy
Spectrum Analysis
Iron
Chemical activation

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
4 Citations (Scopus)

The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions

Sredojević, D. N., Petrović, P. V., Janjić, G. V., Brothers, E., Hall, M. B. & Zarić, S. D., 1 Jan 2016, In : Journal of Molecular Modeling. 22, 1, p. 1-9 9 p., 30.

Research output: Contribution to journalArticle

Platinum
Nickel
Metal ions
metal ions
Palladium
56 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
42 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
15 Citations (Scopus)
Electrocatalysis
Alkenes
Cobalt
Nickel
purification
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
29 Citations (Scopus)

Thermal and photochemical reactivity of manganese tricarbonyl and tetracarbonyl complexes with a bulky diazabutadiene ligand

Yempally, V., Kyran, S. J., Raju, R. K., Fan, W. Y., Brothers, E., Darensbourg, D. J. & Bengali, A. A., 21 Apr 2014, In : Inorganic Chemistry. 53, 8, p. 4081-4088 8 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Manganese
manganese
reactivity
Hot Temperature
12 Citations (Scopus)

Uptake of one and two molecules of 1,3-butadiene by platinum bis(dithiolene): A theoretical study

Dang, L., Ni, S. F., Hall, M. B. & Brothers, E., 15 Sep 2014, In : Inorganic Chemistry. 53, 18, p. 9692-9702 11 p.

Research output: Contribution to journalArticle

butadiene
Platinum
platinum
Theoretical Models
adducts
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
11 Citations (Scopus)

Accurate surface chemistry beyond the generalized gradient approximation: Illustrations for graphene adatoms

Janesko, B. G., Barone, V. & Brothers, E., 12 Nov 2013, In : Journal of Chemical Theory and Computation. 9, 11, p. 4853-4859 7 p.

Research output: Contribution to journalArticle

Adatoms
Graphite
Surface chemistry
Graphene
adatoms
9 Citations (Scopus)

A mechanism for the addition of ethylene to nickel bis-dithiolene

Shibl, M. F., Dang, L., Raju, R. K., Hall, M. B. & Brothers, E., 5 Jun 2013, In : International Journal of Quantum Chemistry. 113, 11, p. 1621-1625 5 p.

Research output: Contribution to journalArticle

Nickel
ethylene
nickel
Sulfur
sulfur
24 Citations (Scopus)

Apparent anti-Woodward-Hoffmann addition to a nickel bis(dithiolene) complex: The reaction mechanism involves reduced, dimetallic intermediates

Dang, L., Shibl, M. F., Yang, X., Harrison, D. J., Alak, A., Lough, A. J., Fekl, U., Brothers, E. & Hall, M. B., 1 Apr 2013, In : Inorganic Chemistry. 52, 7, p. 3711-3723 13 p.

Research output: Contribution to journalArticle

Nickel
adducts
Anions
nickel
anions