Results 181 to 190 of about 2,318,291 (294)

Exploring the Design Space of Machine Learning Models for Quantum Chemistry with a Fully Differentiable Framework. [PDF]

J Chem Theory Comput
Suman D, Nigam J, Saade S, Pegolo P, Türk H, Zhang X, Chan GK, Ceriotti M.   +7 more
europepmc   +1 more source

Quantum chemistry [PDF]

Journal of Chemical Education, 1982
openaire   +1 more source

Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis

Advanced Functional Materials, EarlyView.
An all‐optical method is presented for quantifying the density of boron vacancy spin defects in hexagonal boron nitride (hBN). By correlating Raman and photoluminescence signals with irradiation fluence, defect‐induced Raman modes are identified and established an relationship linking optical signatures to absolute defect densities. This enables direct
Atanu Patra, Paul Konrad, Andreas Sperlich, Timur Biktagirov, Wolf Gero Schmidt, Lesley Spencer, Igor Aharonovich, Sven Höfling, Vladimir Dyakonov   +8 more
wiley   +1 more source

Photodissociation and electron-collision induced dissociation of C₅H₂F₁₀ using photoelectron-photoion coincidence spectroscopy and quantum chemistry. [PDF]

Sci Rep
Tran NT, Hayashi T, Iwayama H, Ishikawa K.   +3 more
europepmc   +1 more source

Wafer‐Scale Synthesis of Mithrene and its Application in UV Photodetectors

Advanced Functional Materials, EarlyView.
A controlled tarnishing step on the silver surface precedes the solid‐vapor‐phase chemical transformation into silver phenylselenolate thin films. The approach yields crystals exceeding 1 µm with improved in‐plane orientation. Integration on graphene phototransistors demonstrates high photoresponsivity, positioning mithrene as a promising material for ...
Maryam Mohammadi, Stefanie L. Stoll, Analía F. Herrero, Sana Khan, Federico Fabrizi, Christian Gollwitzer, Zhenxing Wang, Surendra B. Anantharaman, Max C. Lemme   +8 more
wiley   +1 more source

Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT. [PDF]

J Comput Chem
Majumdar A, Ramakrishnan R.
europepmc   +1 more source

High‐Rate FA‐Based Co‐Evaporated Perovskites: Understanding Rate Limitations and Practical Considerations to Overcome Their Impact

Advanced Functional Materials, EarlyView.
Vacuum‐based deposition is promising for perovskite solar cells to be successfully commercialized. However, co‐evaporation, the most common vapor phase deposition technique, suffers from very low deposition rates. In this work, we reveal that high deposition rates can lead to carbon flakes depositing into the perovskite absorber layers due to material ...
Thomas Feeney, Aleksandra Miaskiewicz, Julian Petry, Felix Laufer, Roja Singh, Stefanie Severin, Viktor Škorjanc, Alexander Diercks, Suresh Maniyarasu, Lars Korte, Steve Albrecht, Ulrich W. Paetzold, Marcel Roß, Paul Fassl   +13 more
wiley   +1 more source

Unveiling dual-functional umami peptides with antioxidant effects from eggshell membrane byproducts: A machine learning-guided approach integrating molecular simulation and quantum chemistry. [PDF]

Food Chem X
Zhu L, Li J, Guyonnet V, Xu Y, Dai Q, Zhang M, Wang H, Yi Y, Xu W.   +8 more
europepmc   +1 more source

Unveiling Aggregation‐Induced Singlet Fission in Push–Pull Diketopyrrolopyrrole Water Dispersed Nanoaggregates and Thin Films

Advanced Functional Materials, EarlyView.
Aggregates of diketopyrrolopyrrole dipolar and quadrupolar systems exhibit panchromatic absorption spectra extending in the entire visible range. Upon aggregation in water and in the solid state, their fluorescence is almost completely quenched and their singlet excited state lifetime is significantly shortened.
Roberto Cantoni, Martina Alebardi, Eliana Maria D'Amato, Charu Popli, Yuvraj Patil, Pietro Mancini, Alessandro Di Michele, Anna Spalletti, Rajneesh Misra, Theodore Goodson, Benedetta Carlotti   +10 more
wiley   +1 more source

Molecular Recognition of SARS-CoV-2 Mpro Inhibitors: Insights from Cheminformatics and Quantum Chemistry. [PDF]

Molecules
Olosunde A, Hu X.
europepmc   +1 more source