2018

MoS2 Polymorphic Engineering Enhances Selectivity in the Electrochemical Reduction of Nitrogen to Ammonia

Year: 2018 DOI:https://doi.org/10.1021/acsenergylett.8b02257

Authors: Bryan HR Suryanto, Dabin Wang, Luis Miguel Azofra, Moussab Harb, Luigi Cavallo, Rouhollah Jalili

ACS Energy Lett.

Toward the Design of New Suitable Materials for Solar Water Splitting Using Density Functional Theory

Year: 2018 DOI:https://doi.org/10.1021/acsomega.8b02884

Authors: Moussab Harb, Luigi Cavallo

ACS Omega.

The activity of indenylidene derivatives in olefin metathesis catalysts

Year: 2018 DOI:https://doi.org/10.3762/bjoc.14.275

Authors: Maria Voccia, Steven P Nolan, Luigi Cavallo, Albert Poater

Beilstein J. Org. Chem.

activation
IMes
indenylidene
Olefin metathesis
SIMes

Single-Site Molybdenum on Solid Support Materials for Catalytic Hydrogenation of N2-into-NH3

Year: 2018 DOI:https://doi.org/10.1002/anie.201810409

Authors: Luis Miguel Azofra, Natalia Morlanés, Albert Poater, Manoja K Samantaray, Balamurugan Vidjayacoumar, Khalid Albahily, Luigi Cavallo, et.al.

Angewandte Chemie International Edition.

Enhanced Carrier Transport and Bandgap Reduction in Sulfur-Modified BiVO4 Photoanodes

Year: 2018 DOI:https://doi.org/10.1021/acs.chemmater.8b03859

Authors: Marlene Lamers, Wenjie Li, Marco Favaro, David E Starr, Dennis Friedrich, Sheikha Lardhi, et.al.

Chem. Mater.

Recognizing the Mechanism of Sulfurized Polyacrylonitrile Cathode Materials for Li–S Batteries and beyond in Al–S Batteries

Year: 2018 DOI:https://pubs.acs.org/doi/full/10.1021/acsenergylett.8b01945

Authors: Wenxi Wang, Zhen Cao, Giuseppe Antonio Elia, Yingqiang Wu, Wandi Wahyudi,, et.al.

ACS Energy Lett.

Synthesis and Characterization of Cationic Tetramethyl Tantalum(V) Complex

Year: 2018 DOI:https://doi.org/10.3390/catal8110507

Authors: Raju Dey, Janet C Mohandas, Manoja K Samantaray, Ali Hamieh, et.al.

Catalysts

Tantalum
cationic
tungsten
DFT calculations
homoleptic
et.al.

Roughening of Copper (100) at Elevated CO Pressure: Cu Adatom and Cluster Formation Enable CO Dissociation

Year: 2018 DOI:https://doi.org/10.1021/acs.jpcc.8b07668

Authors: Matteo Roiaz, Laura Falivene, Christoph Rameshan, Luigi Cavallo, Sergey M Kozlov, Günther Rupprechter

J. Phys. Chem. C

Tailoring the Crystal- Structure of Nanoclusters Unveiled High Photoluminescence via Ion Pairing

Year: 2018 DOI:https://doi.org/10.1021/acs.chemmater.8b00328

Authors: Megalamane S Bootharaju, Sergey M Kozlov, Zhen Cao, Aleksander Shkurenko, Ahmed M El-Zohry, et.al.

Chem. Mater.

Energy-Efficient Nitrogen Reduction to Ammonia at Low Overpotential in Aqueous Electrolyte under Ambient Conditions

Year: 2018 DOI:https://doi.org/10.1002/cssc.201801632

Authors: Dabin Wang, Luis Miguel Azofra, Moussab Harb, Luigi Cavallo, et.al.

ChemSusChem

Hydrogenation of CO2-Derived Carbonates and Polycarbonates to Methanol and Diols by Metal–Ligand Cooperative Manganese Catalysis

Year: 2018 DOI:https://doi.org/10.1002/anie.201805630

Authors: Viktoriia Zubar, Yury Lebedev, Luis Miguel Azofra, Luigi Cavallo, Osama El‐Sepelgy, Magnus Rueping

Angewandte Chemie International Edition

Apixaban Interacts with Haemoglobin: Effects on Its Plasma Levels

Year: 2018 DOI:DOI: 10.1055/s-0038-1669920

Authors: Monica Sacco, Stefano Lancellotti,, Federico Berruti, et.al.

Thrombosis and Haemostasis

anticoagulants
apixaban
erythrocytes
haemoglobin
et.al.

Imine Metathesis Catalyzed by a Silica-Supported Hafnium Imido Complex

Year: 2018 DOI:https://doi.org/10.1021/acscatal.8b01395

Authors: Maha A Aljuhani, Samir Barman, Edy Abou-Hamad, Andrei Gurinov, Samy Ould-Chikh, et.al.

ACS Catal.

Heterogeneous catalysis
imine metathesis
SOMF
metallaaziridine
imido fragment

Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

Year: 2018 DOI:https://doi.org/10.1016/j.progpolymsci.2018.06.005

Authors: Ahad Hanifpour, Seyed Amin Mirmohammadi, Albert Poater, Mehdi Nekoomanesh-Haghighi, Giovanni Talarico, Luigi Cavallo

Progress in Polymer Science

Ziegler-Natta catalysts
olefin polymerization
DFT
Computational modeling
Polyolefin

Phase Inversion Strategy to Flexible Freestanding Electrode: Critical Coupling of Binders and Electrolytes for High Performance Li–S Battery

Year: 2018 DOI:https://doi.org/10.1002/adfm.201802244

Authors: Wandi Wahyudi,, Zhen Cao, Pushpendra Kumar, Mengliu Li, Yingqiang Wu, et.al.

Advanced Functional Materials

Determination of the Intrinsic Defect at the Origin of Poor H2 Evolution Performance of the Monoclinic BiVO4 Photocatalyst Using Density Functional Theory

Year: 2018 DOI:https://doi.org/10.1021/acs.jpcc.8b03044

Authors: Sheikha Lardhi, Luigi Cavallo, Moussab Harb

J. Phys. Chem. C

Mechanistic Study of Suzuki–Miyaura Cross-Coupling Reactions of Amides Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Year: 2018 DOI:https://doi.org/10.1002/cctc.201800511

Authors: Guangchen Li, Peng Lei, Michal Szostak, Eric Casals‐Cruañas, Albert Poater, Luigi Cavallo, Steven P Nolan

ChemCatChem.

Metathetic Oxidation of 2-Butenes to Acetaldehyde by Molecular Oxygen Using the Single-Site Olefin Metathesis Catalyst (≡SiO)2Mo(═O)2

Year: 2018 DOI:https://doi.org/10.1021/acscatal.8b01767

Authors: Frédéric Le Quéméner, Samir Barman, Maha A Aljuhani, Manoja K Samantaray, et.al.

ACS Catal.

metathetic oxidation
acetaldehyde
Surface organometallic chemistry
molybdenum catalyst
et.al.

Theoretical insights into dehydrogenative chemisorption of alkylaromatics on Pt(1 0 0) and Ni(1 0 0)

Year: 2018 DOI:https://doi.org/10.1016/j.jcat.2018.04.017

Authors: Amani O Alghamdi, Abdesslem Jedidi, Saadullah G Aziz, Kazuhiro Takanabe, Luigi Cavallo

Journal of Catalysis.

Density functional theory
Alkylaromatics
dehydrogenation
Metal surface
π-conjugated system

Insights into the Impact of Native Defects on the Conductivity of CuVO3 Material for Photovoltaic Application: A First-Principles Computational Study

Year: 2018 DOI:https://doi.org/10.1021/acsomega.8b00532

Authors: Moussab Harb, Luigi Cavallo

ACS Omega.

Mechanism of Insertion Polymerization of Allyl Ethers

Year: 2018 DOI:https://doi.org/10.1021/acs.macromol.8b00783

Authors: Florian P. Wimmer, Lucia Caporaso, Luigi Cavallo, Stefan Mecking, Laura Falivene

Macromolecules.

Application of Semiempirical Methods to Transition Metal Complexes: Fast Results but Hard-to-Predict Accuracy

Year: 2018 DOI:https://doi.org/10.1021/acs.jctc.8b00018

Authors: Yury Minenkov, Dmitry I Sharapa, Luigi Cavallo

J. Chem. Theory Comput.

Manganese Catalyzed Regioselective C–H Alkylation: Experiment and Computation

Year: 2018 DOI:https://doi.org/10.1021/acs.orglett.8b01179

Authors: Chengming Wang, Dr. Bholanath Maity, Luigi Cavallo, Magnus Rueping

Org. Lett.

Constructing Bridges between Computational Tools in Heterogeneous and Homogeneous Catalysis

Year: 2018 DOI:https://doi.org/10.1021/acscatal.8b00042

Authors: Laura Falivene, Sergey M Kozlov, Luigi Cavallo

ACS Catal.

Catalysis
computational chemistry
energetic span model
energy decomposition analysis
activation strain model
et.al.

Rational Electrode–Electrolyte Design for Efficient Ammonia Electrosynthesis under Ambient Conditions

Year: 2018 DOI:https://doi.org/10.1021/acsenergylett.8b00487

Authors: Bryan HR Suryanto, Colin SM Kang, Dabin Wang, Changlong Xiao, Fengling Zhou, Luis Miguel Azofra, , Prof. Luigi Cavallo, et.al.

ACS Energy Lett.

Highly Chemo- and Stereoselective Transfer Semihydrogenation of Alkynes Catalyzed by a Stable, Well-Defined Manganese(II) Complex

Year: 2018 DOI:https://doi.org/10.1021/acscatal.8b00983

Authors: Aleksandra Brzozowska, Luis Miguel Azofra, Viktoriia Zubar, Iuliana Atodiresei, et.al.

ACS Catal.

base metals
manganese
pincer complexes
ammonia borane
alkynes
semihydrogenation

Tailoring the Crystal Structure of Nanoclusters Unveiled High Photoluminescence via Ion Pairing

Year: 2018 DOI:https://doi.org/10.1021/acs.chemmater.8b00328

Authors: Megalamane S Bootharaju, Sergey M Kozlov, Zhen Cao, Aleksander Shkurenko, Mohamed Eddaoudi, et.al.

Chem. Mater.

Metal-Free Catalytic Asymmetric Fluorination of Keto Esters Using a Combination of Hydrogen Fluoride (HF) and Oxidant: Experiment and Computation

Year: 2018 DOI:https://doi.org/10.1021/acscatal.7b03118

Authors: Roman Pluta, Patricia E Krach, Luigi Cavallo, Laura Falivene, Magnus Rueping

ACS Catal.

Reaction mechanism
Transition state
DFT study
fluorine
hypervalent compounds

Ligand-Controlled Chemoselective C(acyl)–O Bond vs C(aryl)–C Bond Activation of Aromatic Esters in Nickel Catalyzed C(sp2)–C(sp3) Cross-Couplings

Year: 2018 DOI:https://doi.org/10.1021/jacs.7b12865

Authors: Adisak Chatupheeraphat, Hsuan-Hung Liao, Watchara Srimontree, Lin Guo, Yury Minenkov, et.al.

J. Am. Chem. Soc.

A Silica-Supported Monoalkylated Tungsten Dioxo Complex Catalyst for Olefin Metathesis

Year: 2018 DOI:https://doi.org/10.1021/acscatal.7b04304

Authors: Niladri Maity, Samir Barman, Yury Minenkov, Samy Ould-Chikh, Edy Abou-Hamad, Tao Ma, et.al.

ACS Catal.

Olefin metathesis
tungsten dioxo complex
mechanistic study
metallacyclobutane intermediate
tungsten alkylidene

New Insights on Graphite Anode Stability in Rechargeable Batteries: Li Ion Coordination Structures Prevail over Solid Electrolyte Interphases

Year: 2018 DOI:https://doi.org/10.1021/acsenergylett.7b01177

Authors: Jun Ming, Zhen Cao, Wandi Wahyudi,, Mengliu Li, Pushpendra Kumar, Yingqiang Wu, et.al.

ACS Energy Lett.

Insights into the Catalytic Activity of [Pd(NHC)(cin)Cl] (NHC IPr, IPrCl, IPrBr) Complexes in the Suzuki–Miyaura Reaction

Year: 2018 DOI:https://doi.org/10.1002/cctc.201701279

Authors: Frédéric Izquierdo, Caroline Zinser, Yury Minenkov, David B Cordes, et.al.

ChemCatChem.

Control of Chain Walking by Weak Neighboring Group Interactions in Unsymmetrical Catalysts

Year: 2018 DOI:https://doi.org/10.1021/jacs.7b08975

Authors: Laura Falivene, Thomas Wiedemann, Inigo Göttker-Schnetmann, Lucia Caporaso, et.al.

J. Am. Chem. Soc.

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

Year: 2018 DOI:https://doi.org/10.1063/1.5011798

Authors: Yang Guo, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov, Luigi Cavallo, Frank Neese

J. Chem. Phys.

Efficient electrochemical transformation of CO2 to C2/C3 chemicals on benzimidazole-functionalized copper surfaces

Year: 2018 DOI:https://doi.org/10.1039/C8CC04735A

Authors: Shenghong Zhong, Xiulin Yang, Zhen Cao, Xinglong Dong, et.al.

Chem. Commun.

Hydrogen atom induced magnetic behaviors in two-dimensional materials: insight on origination in the model of α-MoO3

Year: 2018 DOI:https://doi.org/10.1039/C8NR02670J

Authors: Junli Zhang, Jiecai Fu, Fangyi Shi, Yong Peng, Mingsu Si, Luigi Cavallo, Zhen Cao

Nanoscale.

SOMC grafting of vanadium oxytriisopropoxide (VO(OiPr)3) on dehydroxylated silica; analysis of surface complexes and thermal restructuring mechanism.

Year: 2018 DOI:https://doi.org/10.1039/C8RA02419G

Authors: Manuel P Högerl, Li Min Serena Goh, Edy Abou-Hamad, Samir Barman, et.al.

RSC advances

Morphology control of anatase TiO2 for well-defined surface chemistry.

Year: 2018 DOI:https://doi.org/10.1039/C8CP01983E

Authors: Gabriel Jeantelot, Samy Ould-Chikh, Julien Sofack-Kreutzer, Edy Abou-Hamad, Dalaver H. Anjum, et.al.

Physical Chemistry Chemical Physics

Predicting the DNP-SENS efficiency in reactive heterogeneous catalysts from hydrophilicity.

Year: 2018 DOI:https://doi.org/10.1039/C8SC00532J

Authors: Eva Pump, Anissa Bendjeriou‐Sedjerari, Jasmine Viger-Gravel, David Gajan, Baptiste Scotto, et.al.

Chemical Science

Exploiting the interactions between the ruthenium Hoveyda–Grubbs catalyst and Al-modified mesoporous silica: the case of SBA15 vs. KCC-1.

Year: 2018 DOI:https://doi.org/10.1039/C7SC05200F

Authors: Baraa Werghi, Eva Pump, Mykyta Tretiakov, Edy Abou-Hamad, Andrei Gurinov, Pradeep Doggali, et.al.

Chemical Science

Theoretical characterization of sulfur-to-selenium substitution in an emissive RNA alphabet: impact on H-bonding potential and photophysical properties.

Year: 2018 DOI:https://doi.org/10.1039/C7CP07656H

Authors: Mohit Chawla, Albert Poater, Pau Besalú-Sala, Kanav Kalra, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics

Energetics and dynamics of the non-natural fluorescent 4AP:DAP base pair.

Year: 2018 DOI:https://doi.org/10.1039/C7CP07400J

Authors: Mohit Chawla, Ida Autiero, Romina Oliva, Luigi Cavallo

Physical Chemistry Chemical Physics

Complexation of trichlorosalicylic acid with alkaline and first row transition metals as a switch for their antibacterial activity

Year: 2018 DOI:https://doi.org/10.1016/j.ica.2017.08.064

Authors: Vijay Kumar, Mohit Chawla, Luigi Cavallo, Abdul Basit Wani, Anu Manhas, Sukhmanpreet Kaur, et.al.

Inorganica Chimica Acta

Trichlorosalicylic acid
Divalent essential metal complexes
Antibacterial activity
DFT calculation
BSA protein binding

2018

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