Results 211 to 220 of about 22,644 (262)

Molecular Engineering for Enhanced Second‐Order Nonlinear Response in Spontaneously‐Oriented Evaporated Organic Films

Advanced Optical Materials, EarlyView.
Intramolecular bridge‐locking frustrates detrimental anti‐parallel packing in evaporated organic films. This design enhances net polar orientation, leading to a twofold off‐resonance increase in the second‐order nonlinear susceptibility (χ(2)) without electric‐field poling.
Pierre‐Luc Thériault, Heorhii V. Humeniuk, Zhechang He, Gabriel Juteau, Alexandre Malinge, Dmytro F. Perepichka, Stéphane Kéna‐Cohen   +6 more
wiley   +1 more source

Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters. [PDF]

NPJ Comput Mater
Schmitz NF, Ploumhans B, Herbst MF.
europepmc   +1 more source

Bay‐functionalized [7]Helicene Bilayer Nanographenes

Advanced Optical Materials, EarlyView.
Bay‐functionalized [7]helical bilayer nanographenes are synthesized via a scalable, modular strategy enabling late‐stage diversification. Tailored methoxy, diketone, and phenazine substitutions precisely tune redox, photophysical, and chiroptical properties, delivering strong electronic circular dichroism and bright circularly polarized luminescence ...
Anmol Thanai, Vikas Sharma, Louis Minion, Hassan Khan, Hadeel Abbas, George F. S. Whitehead, Avantika Hasija, Jessica Wade, Matthew John Fuchter, Ashok Keerthi   +9 more
wiley   +1 more source

A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry. [PDF]

Chem Sci
Just GH, Lefebvre C, Rajamani A, Khartabil H, Pilmé J, Éric Hénon.   +5 more
europepmc   +1 more source

Terahertz Volume Plasmon‐Polariton Modulation in All‐Dielectric Hyperbolic Metamaterials

Advanced Optical Materials, EarlyView.
THz volume plasmon‐polariton (VPP) propagation through plasmon‐based hyperbolic metamaterials, made of alternating layers of doped and undoped III‐V semiconductors. Abstract The development of plasmonics and related applications in the terahertz range faces limitations due to the intrinsic high electron density of the standard metals.
Stefano Campanaro, Luca Bursi, Stefano Curtarolo, Arrigo Calzolari   +3 more
wiley   +1 more source

Density-Potential Functional Theoretic (DPFT) Schemes of Modeling Reactive Solid-Liquid Interfaces. [PDF]

ACS Phys Chem Au
Wang X, Huang J.
europepmc   +1 more source

Integration of Soft‐Robotics and Deep Learning to Assess the Coordinated Biosonar Emission and Reception Dynamics in Hipposiderid Bats

Advanced Robotics Research, EarlyView.
Combining a biomimetic soft‐robot with deep‐learning data analytics sheds light on a unique peripheral dynamics seen in the biosonar system of bats: Bats modulate their ultrasonic biosonar signals upon emission as well as reception with variable, yet highly coordinated motion patterns of their noseleaves and pinnae.
Shuxin Zhang, Ruihao Wang, Xiaoyan Yin, Luhui Yang, Rolf Müller   +4 more
wiley   +1 more source

The Polytope Formalism: application to molecular constitution and the prospect of a complete description of Chemical Space. [PDF]

Chem Sci
Canfield PJ, Crossley MJ.
europepmc   +1 more source

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

, 2019
Geerlings, Paul, Fias, Stijn, Stuyver, Thijs, Ayers, Paul, Balawender, Robert, De Proft, Frank   +5 more
openaire   +3 more sources

Construction of PANoptosis‐Inhibiting Carbonized Polymer Dots via Machine Learning Potential for Mitigating Chemodrug‐Induced Nephrotoxicity

Advanced Science, EarlyView.
An enhanced sampling method is developed for molecular dynamics based on trained machine learning force fields to guide the construction of PANoptosis‐inhibiting carbonized polymer dots (Lu‐CDs) derived from a flavonoid compound for treating chemodrug‐induced nephrotoxicity.
Xinchen Liu, Jiaxin Zhang, Xiangyu Yan, Nuo Li, Yu‐Chao Dong, Zihao Wang, Daowei Li, Yong Du, Huan Wang   +8 more
wiley   +1 more source