2017

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

2017

Coordination Chemistry Reviews

Chemical Physics Letters.

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