Results 31 to 40 of about 18,738 (216)

Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]

, 2015
We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki, Meyer, Jörg, Reuter, Karsten, Rittmeyer, Simon P.   +3 more
core   +4 more sources

Crystal structure and Hirshfeld surface analysis of 4-(2,6-dichlorobenzyl)-6-phenylpyridazin-3(2H)-one

Acta Crystallographica Section E: Crystallographic Communications, 2019
The asymmetric unit of the title compound, C17H12Cl2N2O, contains one independent molecule. The molecule is not planar, the phenyl and pyridazine rings are twisted with respect to each other, making a dihedral angle of 29.96 (2)° and the dichlorophenyl ...
Fouad El Kali, Sevgi Kansiz, Said Daoui, Rafik Saddik, Necmi Dege, Khalid Karrouchi, Noureddine Benchat   +6 more
doaj   +1 more source

Paramagnetic adsorbates on graphene: a charge transfer analysis

, 2008
We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O., Partoens, B., Peeters, F. M.   +2 more
core   +1 more source

Layer Antiferromagnetic State in Bilayer Graphene : A First-Principle Investigation [PDF]

, 2012
The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies based on ...
Gao, Jin-Hua, Wang, Hao, Wang, Yong, Zhang, Fu-Chun   +3 more
core   +2 more sources

Crystal structure and Hirshfeld surface analysis of (2E,2′E)-1,1′-[selenobis(4,1-phenylene)]bis[3-(4-chlorophenyl)prop-2-en-1-one]

Acta Crystallographica Section E: Crystallographic Communications, 2019
In the title compound, C30H20Cl2O2Se, the C—Se—C angle is 99.0 (2)°, with the dihedral angle between the planes of the attached benzene rings being 79.1 (3)°. The average endocyclic angles (Se—C—C) facing the Se atom are 122.1 (5) and 122.2 (5)°.
Hazem Bouraoui, Youcef Mechehoud, Souheyla Chetioui, Rachid Touzani, Meriem Medjani, Ahmed Benmilat, Ali Boudjada   +6 more
doaj   +1 more source

Electronic Properties of Molecules and Surfaces with a Self\uad-Consistent Interatomic van der Waals Density Functional. [PDF]

, 2015
How strong is the effect of van der Waals (vdW) interactions on the electronic properties of molecules and extended systems? To answer this question, we derived a fully self-consistent implementation of the density-dependent interatomic vdW functional of
Ambrosetti, Alberto, Car, Roberto, DiStasio J. r., Robert A, Ferri, Nicola, Tkatchenko, Alexandre   +4 more
core   +1 more source

Engineering Oxygen Vacancy in Support to Promote Activity of In2O3 Catalyst for CO2 Electroreduction to Formate

Advanced Functional Materials, EarlyView.
A novel approach by depositing In2O3 onto an oxygen vacancy (OV)‐enriched support, ceria‐zirconia solid solutions (CZ), to activate synergistic effects is proposed. The OV contributes greatly to the dissociation of H2O and further promotes the hydrogenation of adsorbed CO2 species.
Ruirui Qi, Manfen Liang, Zhichao Miao, Haimei Xu, Yunzhao Fan, Jinglin Mu, Weisong Feng, Lechen Diao, Jin Zhou, Xiaoning Li, Tianyi Ma   +10 more
wiley   +1 more source

(E)-1-(2,6-Dichlorophenyl)-2-(3-nitrobenzylidene)hydrazine: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2020
The stabilized conformation of the title compound, C13H9Cl2N3O2, is similar to that of the isomeric compound (E)-1-(2,6-dichlorophenyl)-2-(2-nitrobenzylidene)hydrazine.
Zeliha Atioğlu, Mehmet Akkurt, Namiq Q. Shikhaliyev, Gulnar T. Suleymanova, Gulnare V. Babayeva, Nurana V. Gurbanova, Gunay Z. Mammadova, Sixberth Mlowe   +7 more
doaj   +1 more source

Tailoring Redox Active Sites with Dual‐Interfacial Electric Fields for Concurrent Photocatalytic Biomass Valorization and H2 Production

Advanced Functional Materials, EarlyView.
A rationally engineered bifunctional photocatalyst is reported, which achieves simultaneous selective oxidation of biomass‐derived 5‐hydroxymethylfurfural (HMF) to 2,5‐diformylfuran (DFF) and efficient H2 evolution. By precisely positioning Au and Co3O4 on Zn3In2S6 nanosheet, dual interfacial electric fields are well constructed to spatially separate ...
Shiqing Li, Sugang Meng, Huijun Zhang, Alain R. Puente‐Santiago, Zhongliao Wang, Shifu Chen, Mario J. Muñoz‐Batista, Yu‐Ming Zheng, Bo Weng   +8 more
wiley   +1 more source

Contact Electrification via Redox‐Active Molecules

Angewandte Chemie, EarlyView.
We present a novel molecular design strategy to perform electronic charge transfer during contact electrification by functionalizing surfaces with redox‐active organic molecules. To elucidate and quantify the underlying molecular‐level electron transfer processes, we combine X‐ray photoelectron spectroscopy, electrochemical analysis, density functional
Nisha Ranjan, Zohreh Izadi, Philipp Gaiser, María B. Camarada, Rekha Sharma, Andrej Weber, Michael Daub, Qiwei Hu, Michael Fiederle, Leonard Mayrhofer, Michael Moseler, Anna Fischer, Michael Walter, Birgit Esser, Bizan N. Balzer   +14 more
wiley   +2 more sources