2017

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

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

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