Results 181 to 190 of about 3,429,176 (324)

Engineering a Spin‐Orbit Bandgap in Graphene‐Tellurium Heterostructures

Advanced Functional Materials, EarlyView.
Tellurium intercalation in epitaxial graphene on Ir(111) enables the emergence of a spin–orbit‐induced bandgap with energy spin splitting. By combining STM, ARPES, spin‐resolved ARPES, and DFT, two structural phases are identified, both exhibiting tunable electronic doping.
Beatriz Muñiz Cano, Fabián Calleja, Daniela Pacilè, Marc G. Cuxart, Michele Pisarra, Antonello Sindona, Fernando Martín, Elena Salagre, Pilar Segovia, Enrique G. Michel, Amadeo. L. Vázquez de Parga, Rodolfo Miranda, Julio Camarero, Manuela Garnica, Miguel Angel Valbuena   +14 more
wiley   +1 more source

Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis. [PDF]

RSC Adv
Shinde RA, Adole VA, Patil RH, Khairnar BB, Jagdale BS, Almutairi TM, Patel H, Islam MS, Ahmad I, Kumar AR, Selvaraj S, Pawar TB, Alam M.   +12 more
europepmc   +1 more source

Optical Control of the Thermal Conductivity in BaTiO3

Advanced Functional Materials, EarlyView.
Light‐driven manipulation of thermal conductivity in archetypal ferroelectric, BaTiO3, offers a novel and effective approach for the dynamical control of the heat flux, with potential applications in thermal management and phonon‐based logic. Abstract Achieving dynamic control over thermal conductivity remains a formidable challenge in condensed matter
Claudio Cazorla, Carlos Escorihuela‐Sayalero, Jesús Carrete, Jorge Íñiguez‐González, Riccardo Rurali   +4 more
wiley   +1 more source

Computational Chemistry: Abstracts 507-518

CHIMIA, 2011
Swiss Chemical Society
doaj   +1 more source

CO₂ and SO₂ Capture by Cryptophane-111 Porous Liquid: Insights from Molecular Dynamics Simulations and Computational Chemistry. [PDF]

Nanomaterials (Basel)
Collado P, Piñeiro MM, Pérez-Rodríguez M.   +2 more
europepmc   +1 more source

Molecularly Imprinted Nanoparticles towards MMP9 for Controlling Cardiac ECM after Myocardial Infarction: A Predictive Experimental-Computational Chemistry Investigation. [PDF]

Biomedicines, 2022
Villano A, Barcaro G, Monti S, Barbani N, Rizzo A, Rossin D, Rastaldo R, Giachino C, Cristallini C.   +8 more
europepmc   +1 more source

2D‐RNA‐coupling numbers: A new computational chemistry approach to link secondary structure topology with biological function [PDF]

, 2007
Humberto González-Dı́az, Guillermín Agüero‐Chapín, Javier Varona, Reinaldo Molina, Giovanna Delogu, Lourdes Santana, Eugenio Uriarte, Gianni Podda   +7 more
openalex   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

Computational Chemistry: Abstracts 143-195

CHIMIA, 2010
Swiss Chemical Society
doaj   +1 more source

Exploring the Efficacy and Target Genes of Atractylodes Macrocephala Koidz Against Alzheimer's Disease Based on Multi-Omics, Computational Chemistry, and Experimental Verification. [PDF]

Curr Issues Mol Biol
Zheng Y, Gao X, Tang J, Gao L, Cui X, Liu K, Zhang X, Jin M.   +7 more
europepmc   +1 more source