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2017

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  2. Publications
Feasibility of N2 Binding and Reduction to Ammonia on Fe-Deposited MoS2 2D Sheets: A DFT Study
Year: 2017 DOI:https://doi.org/10.1002/chem.201701113
Authors: Luis Miguel Azofra, Chenghua Sun, Luigi Cavallo, Douglas R MacFarlane
Chemistry–A European Journal
Clean and selective catalytic C-H alkylation of alkenes with environmental friendly alcohols
Year: 2017 DOI:https://doi.org/10.1016/j.molcata.2016.09.010
Authors: Albert Poater, Sai Vikrama Chaitanya Vummaleti, Luigi Cavallo, Alfonso Polo
Molecular Catalysis
  • homogeneous catalysis
  • Ruthenium catalysis
  • DFT calculations
  • Green chemistry
  • Alkene
  • C-H alkylation
Conversion of actual flue gas CO2 via cycloaddition to propylene oxide catalyzed by a single-site, recyclable zirconium catalyst
Year: 2017 DOI:https://doi.org/10.1016/j.jcou.2017.05.020
Authors: Michael J Kelly, Alexander Barthel, Clement Maheu, Ounjit Sodpiban, et.al.
Journal of CO2 Utilization
  • CO2 conversion
  • Flue gas
  • Heterogeneous catalysis
  • Zirconium
  • et.al.
Switchable Diastereoselectivity in the Fluoride-Promoted Vinylogous Mukaiyama–Michael Reaction of 2-[(Trimethylsilyl)oxy]furan Catalyzed by Crown Ethers
Year: 2017 DOI:https://doi.org/10.1021/acs.joc.7b00743
Authors: Giorgio Della Sala, Marina Sicignano, Rosaria Schettini, Francesco De Riccardis, Luigi Cavallo, Yury Minenkov, et.al.
J. Org. Chem.
Theoretical NMR spectroscopy of N-heterocyclic carbenes and their metal complexes
Year: 2017 DOI:https://doi.org/10.1016/j.ccr.2016.12.015
Authors: Laura Falivene, Luigi Cavallo

Coordination Chemistry Reviews

  • N-heterocyclic carbenes
  • Density functional theory
  • Nuclear magnetic resonance
  • et.al.
Ascorbic Acid as a Bifunctional Hydrogen Bond Donor for the Synthesis of Cyclic Carbonates from CO2 under Ambient Conditions
Year: 2017 DOI:https://doi.org/10.1021/acssuschemeng.7b01650
Authors: Sunatda Arayachukiat, Chutima Kongtes, Alexander Barthel, Sai VC Vummaleti, et.al.
ACS Sustainable Chem. Eng
  • CO2 fixation
  • Cyclic carbonates
  • organocatalysis
  • Bifunctional organocatalyst
  • Ascorbic acid
Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods
Year: 2017 DOI:https://doi.org/10.1021/acs.jctc.7b00335
Authors: Yury Minenkov, Zhandong Wang, S Mani Sarathy, Luigi Cavallo, et.al.
J. Chem. Theory Comput.
Inner-Sphere versus Outer-Sphere Coordination of BF4– in a NHC-Gold(I) Complex
Year: 2017 DOI:https://doi.org/10.1021/acs.organomet.7b00345
Authors: Richard MP Veenboer, Alba Collado, Stéphanie Dupuy, Tomas Lebl, Dr. Laura Falivene, Luigi Cavallo, et.al.
Organometallics
The structure and binding mode of citrate in the stabilization of gold nanoparticles
Year: 2017 DOI:DOI: 10.1038/NCHEM.2752
Authors: Hind Al-Johani, Edy Abou-Hamad, Abdesslem Jedidi, Cory M Widdifield, et.al.
Nature Chemistry.
  • et.al.
In-operando elucidation of bimetallic CoNi nanoparticles during high-temperature CH4/CO2 reaction
Year: 2017 DOI:https://doi.org/10.1016/j.apcatb.2017.04.076
Authors: Bedour AlSabban, Laura Falivene, Sergey M Kozlov, Antonio Aguilar-Tapia, et.al.
Applied Catalysis B: Environmental
  • Dry reforming of methane
  • Nickel
  • Cobalt
  • Bimetallic catalysts
  • Carbon deposition
  • et.al.
Toward better understanding of the support effect: Test cases for CO dissociation on Fen/TiO
Year: 2017 DOI:https://doi.org/10.1016/j.cplett.2017.06.031
Authors: Abdesslem Jedidi, Saadullah G Aziz, Luigi Cavallo, Christian Minot

Chemical Physics Letters.

  • Metallic clusters
  • Phase transition
  • Spin magnetic moment
  • Iron
Substrate Lattice-Guided Seed Formation Controls the Orientation of 2D Transition-Metal Dichalcogenides
Year: 2017 DOI:https://doi.org/10.1021/acsnano.7b04323
Authors: Areej Aljarb, Zhen Cao, Hao-Ling Tang, Jing-Kai Huang, et.al.
ACS Nano.
  • two-dimensional materials
  • molybdenum disulfide (MoS2)
  • chemical vapor deposition
  • et.al.
Ruthenium-catalysed decomposition of formic acid: Fuel cell and catalytic applications
Year: 2017 DOI:https://doi.org/10.1016/j.mcat.2017.06.021
Authors: Lorenzo Piola, José A Fernández-Salas, Fady Nahra, Albert Poater, Luigi Cavallo, Steven P Nolan

Molecular Catalysis

  • Ruthenium
  • Formic acid
  • Decomposition
  • Energy decomposition
  • Hydrogen
Exploiting Confinement Effects to Tune Selectivity in Cyclooctane Metathesis
Year: 2017 DOI:https://doi.org/10.1021/acscatal.7b01249
Authors: Eva Pump, Zhen Cao, Anissa Bendjeriou‐Sedjerari, Luigi Cavallo, et.al.
ACS Catal.
  • alkane metathesis
  • confinement effect
  • DFT
  • mesoporous catalyst
  • Surface organometallic chemistry
Enhancing Charge Carrier Lifetime in Metal Oxide Photoelectrodes through Mild Hydrogen Treatment
Year: 2017 DOI:https://doi.org/10.1002/aenm.201701536
Authors: Dennis Friedrich, Sönke Müller, Marlene Lamers, Hannes Hempel, Sheikha Lardhi, Zhen Cao, et.al.
Advanced energy Materials.
Occurrence and stability of lone pair–π stacking interactions between ribose and nucleobases in functional RNAs
Year: 2017 DOI:https://doi.org/10.1093/nar/gkx757
Authors: Mohit Chawla, Edrisse Chermak, Qingyun Zhang, Janusz M Bujnick, Romina Oliva, Luigi Cavallo
Experimental and Computational Study of an Unexpected Iron-Catalyzed Carboetherification by Cooperative Metal and Ligand Substrate Interaction and Proton Shuttling
Year: 2017 DOI:https://doi.org/10.1002/ange.201708240
Authors: Osama El‐Sepelgy, Aleksandra Brzozowska, Luis Miguel Azofra, Yoon Kyung Jang, Luigi Cavallo, Magnus Rueping
Angewandte Chemie.
Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods
Year: 2017 DOI:https://doi.org/10.1021/acsomega.7b01203
ACS Omega.
Investigating the Structure and Reactivity of Azolyl-Based Copper(I)–NHC Complexes: The Role of the Anionic Ligand
Year: 2017 DOI:https://doi.org/10.1021/acscatal.7b02737
Authors: Michael Trose, Fady Nahra, Albert Poater, David B Cordes, et.al.
ACS Catal.
  • N-heterocyclic carbenes
  • copper(I)
  • hydrosilylation
  • anionic ligand
  • dimer
  • autocatalytic
Cycloaddition of CO2 to challenging N-tosyl aziridines using a halogen-free niobium complex: Catalytic activity and mechanistic insights Author links open overlay panel
Year: 2017 DOI:https://doi.org/10.1016/j.mcat.2017.10.023
Authors: Sunatda Arayachukiat, Prapussorn Yingcharoen, Sai V.C. Vummaleti, et.al.
Molecular Catalysis.
  • Aziridines
  • Niobium
  • CO2 fixation
  • Catalysis
  • et.al.
Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts
Year: 2017 DOI:https://doi.org/10.1021/acs.organomet.7b00114
Authors: Giulia Magi Meconi, Sai Vikrama Chaitanya Vummaleti, Jesús Antonio Luque-Urrutia, Paola Belanzoni, Steven P Nolan, et.al.
Organometallics
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation
Year: 2017 DOI:10.1039/C7CP00836H
Authors: Yury Minenkov, Giovanni Bistoni, Christoph Riplinger, Alexander A. Auer, Frank Neese, Luigi Cavallo
Phys. Chem. Chem. Phys.
Real-time observation of intersystem crossing induced by charge recombination during bimolecular electron transfer reactions
Year: 2017 DOI:http://dx.doi.org/10.1016/j.dyepig.2016.09.049
Authors: Amani A. Alsam, Shawkat M. Aly, Manas R. Parida, Erkki Alarousu, Zhen Cao, Luigi Cavallo, Omar F. Mohammed
  • Bimolecular electron transfer
  • Charge recombination
  • Intersystem crossing
  • Triplet state
  • Pump-probe experiments
Ab initio assessment of Bi1−xRExCuOS (RE = La, Gd, Y, Lu) solid solutions as a semiconductor for photochemical water splitting
Year: 2017 DOI:https://doi.org/10.1039/C7CP01684K
Authors: Sheikha Lardh, Antton Curutchet, Luigi Cavallo, Moussab Harb, Tangui Le Bahers
Prediction of Biomolecular Complexes
Year: 2017 DOI:10.1007/978-94-024-1069-3_8
Authors: Anna Vangone, Romina Oliva, Luigi Cavallo, Alexandre M.J.J. Bonvin
Protein Structure to Function with Bioinformatics.
  • Protein-protein complexes
  • Protein-peptide complexes
  • Docking
  • Searching
  • Scoring
  • Data-driven docking
  • HADDOCK
  • CAPRI
  • Flexibility
  • Binding affinity
  • PRODIGY
  • CONSRANK
Direct versus ligand-exchange synthesis of [PtAg28(BDT)12(TPP)4]4− nanoclusters: effect of a single-atom dopant on the optoelectronic and chemical properties
Year: 2017 DOI:10.1039/C7NR02844J
Authors: Megalamane S. Bootharaju, Sergey M. Kozlov, Zhen Cao, Moussab Harb, Manas R. Parida, Mohamed N. Hedhili, Omar F. Mohammed, Osman M. Bakr, Luigi Cavallo, Jean-Marie Basset
N-Heterocyclic olefins as initiators for the polymerization of (meth)acrylic monomers: a combined experimental and theoretical approach
Year: 2017 DOI:10.1039/C7PY01226H
Authors: Stefan Naumann, Kai Mundsinger, Luigi Cavallo, Laura Falivene
Accurate experimental and theoretical enthalpies of association of TiCl4 with typical Lewis bases used in heterogeneous Ziegler–Natta catalysis
Year: 2017 DOI:10.1039/C7CP04047D
Authors: R. Credendino, Y. Minenkov, D. Liguori, F. Piemontesi, A. Melchior, G. Morini, M. Tolazzi, L. Cavallo
Doping-Induced Anisotropic Self-Assembly of Silver Icosahedra in [Pt2Ag23Cl7(PPh3)10] Nanoclusters
Year: 2017 DOI:https://doi.org/10.1021/jacs.6b11875
Authors: Megalamane S. Bootharaju, Sergey M. Kozlov, Zhen Cao, Moussab Harb, Niladri Maity, Aleksander Shkurenko, Manas R. Parida, Mohamed N. Hedhili, Mohamed Eddaoudi, Omar F. Mohammed, Osman M. Bakr, Luigi Cavallo, Jean-Marie Basset
Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
Year: 2017 DOI:10.1007/978-3-319-27282-5_4
Authors: Heiko Jacobsen, Luigi Cavallo
  • Density functional theory
  • Density Functional Theory Calculation
  • Generalize Gradient Approximation
  • Local Density Approximation
  • Amsterdam Density Functional
Accurate gas phase formation enthalpies of alloys and refractories decomposition products
Year: 2017 DOI:10.1021/acs.inorgchem.6b02441
Authors: Yury Minenkov, Valery V. Sliznev, Luigi Cavallo
Mechanism of Propylene Oxide Polymerization Promoted by N-Heterocyclic Olefins
Year: 2017 DOI:10.1021/acs.jpcc.6b10977
Authors: Miasser Al Ghamdi, Luigi Cavallo, Laura Falivene
Guidelines To Select the N-Heterocyclic Carbene for the Organopolymerization of Monomers with a Polar Group
Year: 2017 DOI:10.1021/acs.macromol.6b02646
Authors: Laura Falivene, Luigi Cavallo
Photophysics and electrochemistry relevant to photocatalytic water splitting involved at solid–electrolyte interfaces
Year: 2017
Authors: Tatsuya Shinagawa, Zhen Cao, Luigi Cavallo, Kazuhiro Takanabe
  • Photocatalysis
  • Interface
  • Water splitting
  • Electrocatalysis
  • Hydrogen evolution
Kinetics on NiZn Bimetallic Catalysts for Hydrogen Evolution via Selective Dehydrogenation of Methylcyclohexane to Toluene
Year: 2017 DOI:10.1021/acscatal.6b03299
Authors: Anaam H. Al-ShaikhAli, Abdesslem Jedid, Dalaver H. Anjum, Luigi Cavallo, Kazuhiro Takanabe
ACS Catal.
  • dehydrogenation
  • methylcyclohexane
  • toluene
  • NiZn
  • Density functional theory
Structure–Activity Relationship To Screen Ni–Bisphosphine Complexes for the Oxidative Coupling of CO2 and Ethylene
Year: 2017 DOI:10.1021/acs.organomet.6b00905
Authors: Sai Vikrama Chaitanya Vummaleti, Miasser Al-Ghamd, Laura Falivene, Farhan Ahmad Pash, Dirk J. Beetstra, Luigi Cavallo
Organometallics.
Impact of Interfacial Defects on the Properties of Monolayer Transition Metal Dichalcogenide Lateral Heterojunctions
Year: 2017 DOI:10.1021/acs.jpclett.7b00518
Authors: Zhen Cao, Moussab Harb, Sheikha Lardh, Luigi Cavallo
J. Phys. Chem. Lett.
Well-Defined Silica Grafted Molybdenum Bis(imido) Catalysts for Imine Metathesis Reactions
Year: 2017 DOI:10.1021/acs.organomet.7b00115
Authors: Samir Barman, Nicolas Merle,, Yury Minenkov, Aimery De Mallmann, Manoja K. Samantara, Fredé ric Le Que ́ me ́ ner, Kai C. Szeto, Edy Abou-Hamad, Luigi Cavallo, Mostafa Taoufik, Jean-Marie Basse
Organometallics.
Organocatalytic Coupling of Bromo-Lactide with Cyclic Ethers and Carbonates to Chiral Bromo-Diesters: NHC or Anion Catalysis?
Year: 2017 DOI:10.1021/acscatal.7b00794
Authors: Jian-Bo Zhu, Xiaoyan Tang, Laura Falivene, Lucia Caporaso, Luigi Cavallo, Eugene Y.-X. Chen
ACS Catal.
  • organocatalysis
  • N-heterocyclic carbene,
  • coupling
  • chiral diesters
  • bromo-lactide
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