Results 171 to 180 of about 7,655,786 (300)

Benchmarking Gaussian Basis Sets in Quantum-Chemical Calculations of Photoabsorption Spectra of Light Atomic Clusters. [PDF]

ACS Omega, 2022
Mahamiya V, Bhattacharyya P, Shukla A.
europepmc   +1 more source

Scalable Fabrication of Thermally Reconfigurable Ge Metasurfaces Using Stencil Lithography for Mid‐Infrared Molecular Fingerprinting

Advanced Functional Materials, EarlyView.
Scalable stencil lithography enables resist‐free fabrication of high‐index Ge metasurfaces for mid‐infrared molecular fingerprinting. Reversible thermo‐optic tuning provides post‐fabrication spectral control for precise resonance–vibration mode alignment, enabling enhanced molecular fingerprinting of microplastic particles.
Shovasis Kumar Biswas, Samir Rosas, Wihan Adi, Aidana Beisenova, Vaishakh Unnikrishnan, Furkan Kuruoglu, Filiz Yesilkoy   +6 more
wiley   +1 more source

Determination and Validation of Standard Enthalpies of Formation and Sublimation of Potassium Salts Using Solution Calorimetry and Quantum-Chemical Calculations. [PDF]

ChemistryOpen
Amanollahi Z, Zaitsau DH, Müller K, Bokareva OS, Siewert R.   +4 more
europepmc   +1 more source

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine. [PDF]

Sci Rep, 2023
Pandya SB, Socha BN, Dubey RP, Patel UH, Patel RH, Bhatt BS, Thakor P, Bhakhar S, Vekariya N, Valand J.   +9 more
europepmc   +1 more source

Digitally Printed Eco‐Friendly Electronic Devices

Advanced Functional Materials, EarlyView.
Fabrication of electronics using eco‐friendly materials through digital printing routes is a promising strategy for improving life cycle sustainability and reducing the environmental impacts of conventional manufacturing. This review highlights state‐of‐the‐art eco‐friendly materials, green ink formulations, various resource‐efficient digital printing ...
Nitheesh M. Nair, Mikel Rincón‐Iglesias, Cristian Mendes‐Felipe, Fatemeh Etehadi, Senentxu Lanceros‐Méndez, Gerardo Hernandez‐Sosa   +5 more
wiley   +1 more source

Design and Color Prediction of Anthracene-Based Dyes Based on Quantum Chemical Calculations. [PDF]

Molecules
Li Y, Zhang J, Bai M, Li H, Ke Z, Zhou C.   +5 more
europepmc   +1 more source

Activation of H₂S by Atomic Cr, Mn, and Fe: Matrix Infrared Spectra and Quantum Chemical Calculations. [PDF]

ACS Omega, 2022
Zhao J, Wang X.
europepmc   +1 more source

Orbital Engineering through Strain‐Induced Spin–Orbit–Lattice Coupling in Sr2FeReO6 Double Perovskites

Advanced Functional Materials, EarlyView.
Epitaxial strain drives oxygen‐octahedral reconfiguration in Sr2FeReO6 double‐perovskite thin films, inducing orbital‐selective reconstruction of Re 5d states through modified Fe–O–Re hybridization. This coupled lattice–orbital response enables magnetic easy‐axis reversal and a transition from metallic‐like to semiconducting‐like transport.
Gahee Noh, Seong‐Sik Kim, Hansol Lee, Yong‐Jin Kim, Yeongrok Jin, Donghwa Lee, Ho Nyung Lee, Jaekwang Lee, Chan‐Ho Yang, Changhee Sohn, Si‐Young Choi   +10 more
wiley   +1 more source

Cyclopenta-Fused Polyaromatic Hydrocarbon (CP-PAH) Radicals: Synthesis, Characterization, and Quantum Chemical Calculations. [PDF]

Chemistry
Acan AS, Wenzel JO, Podlech J.
europepmc   +1 more source

Thickness‐Programmable Opto‐Memristive Dynamics in 6‐In Wafer‐Scale Atomic‐Layer‐Controlled WS2 for Reservoir Computing

Advanced Functional Materials, EarlyView.
A 6‐in wafer‐scale atomic‐layer‐controlled tungsten disulfide (WS2) is achieved by combining plasma‐assisted synthesis with three‐gas reactive ion etching. Precise layer control enables tunable band‐gap evolution and pulse‐history‐dependent opto‐memristive dynamics.
Seongho Kim, Muyoung Kim, Junhyung Cho, Yeonho Choi, Gunhyoung Kim, Eunseo Go, Sooji Byun, Minchul Roh, Hyunwoo Shim, Jinhyoung Lee, Byeong‐Seon An, Ki Seok Kim, Seungwoo Song, Min Sup Choi, Taesung Kim, Taehyun Park, Hocheon Yoo, Hyeong‐U Kim   +17 more
wiley   +1 more source