Results 111 to 120 of about 1,493,686 (274)

Beyond Presumptions: Toward Mechanistic Clarity in Metal‐Free Carbon Catalysts for Electrochemical H2O2 Production via Data Science

Advanced Materials, EarlyView.
Metal‐free carbon catalysts enable the sustainable synthesis of hydrogen peroxide via two‐electron oxygen reduction; however, active site complexity continues to hinder reliable interpretation. This review critiques correlation‐based approaches and highlights the importance of orthogonal experimental designs, standardized catalyst passports ...
Dayu Zhu, Hsi‐wen Wu, Xiao Wang, Jie Zhang   +3 more
wiley   +1 more source

Incorporating business requirements and constraints in database conceptual models

, 2004
Entity relationship (ER) approach is predominantly used for conceptual modelling of database systems in terms of entities and their relationships. The approach does not provide sufficient support for incorporating business constraints and their impact on
Khan, Khaled M., Kapurubandara, Mahesha, Chadha, Urvashi   +2 more
core  

Evidence for Itinerant Ferromagnetic Flat Bands Producing Large Transverse Responses

Advanced Materials, EarlyView.
Itinerant ferromagnetic flat bands are demonstrated in GdCo5 with a high Curie temperature of 940K, a stacked honeycomb–kagome lattice, through angle‐resolved photoemission spectroscopy and magneto‐thermoelectric measurements. These topological flat bands generate large Berry curvaturte, producing gigantic anomalous Nernst effect with record‐high ...
Susumu Minami, Yangming Wang, Seigo Souma, Hiroto Nakamura, Akito Sakai, Takumi Osumi, Hang Su, Hikaru Watanabe, Shun'ichiro Kurosawa, Rikuto Oiwa, Daisuke Nishio‐Hamane, Kosuke Nakayama, Takuya Nomoto, Ryotaro Arita, Takafumi Sato, Satoru Nakatsuji   +15 more
wiley   +1 more source

Density-based Reactivity Theory Applied to Excited States

AAPPS Bulletin
Excited states are essential to many chemical processes in photosynthesis, solar cells, light-emitting diodes, and so on, yet how to formulate, quantify, and predict physiochemical properties for excited states from the theoretical perspective is far ...
Xiaoyan An, Wenbiao Zhang, Xin He, Meng Li, Chunying Rong, Shubin Liu   +5 more
doaj   +1 more source

Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT

Journal of Chemistry, 2013
The M06 family of density functionals has been assessed for the calculation of the molecular structure and properties of the Naringin molecule. The chemical reactivity descriptors have been calculated through Conceptual DFT.
Jorge Ignacio Martínez-Araya, Guillermo Salgado-Morán, Daniel Glossman-Mitnik   +2 more
doaj   +1 more source

Benchmarking Charge-Transfer Excited States in TADF Emitters: ∆DFT outperforms TD-DFT for Emission Energies [PDF]

Charge-transfer excited states are crucial to modern electronics, particularly organic light-emitting diodes (OLEDs) based on thermally-activated delayed fluorescence (TADF).
Lukas, Kunze, Stefan, Grimme, Jan-Michael, Mewes, Thomas, Froitzheim, John, Herbert   +4 more
core   +2 more sources

Sub‐Nanometer Curvature Unlocks Quantum Orbital Flexoelectricity in Graphene

Advanced Materials, EarlyView.
In self‐assembled, reproducible, large‐area, quasi‐pristine graphene nanowrinkles, extreme curvature forces out‐of‐plane π‐electrons toward hybridization, driving a transition from classical to quantum orbital flexoelectricity. As curvature approaches the fundamental physical limit set by the C─C bond length, the resulting polarization increases by ...
Sathvik Ajay Iyengar, James G. McHugh, Jonathan P. Salvage, Robert Vajtai, Venkataramana Gadhamshetty, Alan B. Dalton, Manoj Tripathi, Pulickel M. Ajayan, Vincent Meunier   +8 more
wiley   +1 more source

New Insights and Horizons from the Linear Response Function in Conceptual DFT

, 2019
An overview is given of our recent work on the linear response function (LRF) χrr′ and its congener, the softness kernel srr′, the second functional derivatives of the energy E and the grand potential Ω with respect to the external potential at constant N and μ, respectively.
Geerlings, Paul, Fias, Stijn, Stuyver, Thijs, Ayers, Paul, Balawender, Robert, De Proft, Frank   +5 more
openaire   +4 more sources

DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters

, 2019
The Mexican enhanced genetic algorithm has been used to study the structural and energetic properties of Pd, Ni, and Ni–Pd nanocluster structures with 3–10 atoms.
Alejandra Granja-DelRío (6817109), Heider A. Abdulhussein (7518083), Roy L. Johnston (1291686)   +2 more
core   +1 more source

LEAD: Literature Enhanced Ab Initio Discovery of Nitride Dusting Layers for Enhanced Tunnel Magnetoresistance and Lower Resistance Magnetic Tunnel Junctions

Advanced Materials, EarlyView.
Magnetic tunnel junctions (MTJs) using MgO tunnel barriers face challenges of high resistance‐area product and low tunnel magnetoresistance (TMR). To discover alternative materials, Literature Enhanced Ab initio Discovery (LEAD) is developed. The LEAD‐predicted materials are theoretically evaluated, showing that MTJs with dusting of ScN or TiN on ...
Sabiq Islam, William S. Rogers, Chen‐Yu Hu, Ming‐Yuan Song, Xinyu Bao, Shehrin Sayed, Jean Anne C. Incorvia   +6 more
wiley   +1 more source