Results 201 to 210 of about 663,798 (288)

Computational Chemistry of Compounds with Donor-Acceptor Interactions

, 2019
Yasir Altaf
openalex   +1 more source

Composition and Resulting Band Alignment at the TiO2/InP Heterointerface: A Fundamental Study Combining Photoemission Spectroscopy and Theory

Advanced Functional Materials, EarlyView.
The chemical composition and band alignment are systematically investigated at the TiO2/InP heterointerface. Thin TiO2 films are deposited by ALD on atomically ordered, P‐terminated p‐InP(100). By combining UPS, XPS, and ab initio molecular dynamics, the atomistic structure and electronic alignment are revealed.
Mohammad Amin Zare Pour, Muhammad Nawaz Qaisrani, Christian Höhn, Johannes Laurenz Wolf, Negin Mogharehabed, Jennifer Velazquez Rojas, Wolfram Jaegermann, Erich Runge, Roel van de Krol, Thomas Hannappel, Christian Dreßler, Agnieszka Paszuk   +11 more
wiley   +1 more source

Computational Chemistry Column: Computers in Chemistry Teaching

CHIMIA, 1991
J. Weber, H. Huber, H. P. Weber
doaj   +2 more sources

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

Flux‐Regulated Crystallization of Perovskites Using Machine Learning‐Predicted Solvent Evaporation Rates for X‐Ray Detectors

Advanced Functional Materials, EarlyView.
By integrating machine learning into flux‐regulated crystallization (FRC), accurate prediction of solvent evaporation rates in real time, improving crystallization control and reducing crystal growth variability by over threefold, is achieved. This enhances the reproducibility and quality of perovskite single crystals, leading to reproducible ...
Tatiane Pretto, Sergey Dayneko, Antoine Pavesic Junior, Nicholas Sandor, Alexander Hart, Yuki Haruta, Magdalena Bazalova‐Carter, Marcos J. L. Santos, Makhsud I. Saidaminov   +8 more
wiley   +1 more source

Verification of the interaction between human bitter taste receptor T2R46 and polyphenols; Computational chemistry approach. [PDF]

Curr Res Food Sci
Shimizu T, Fushimi T, Ohno R, Yasuyuki F, Aso K, Jacobs UM, Nureki O, Suhara Y, Calabrese V, Osakabe N.   +9 more
europepmc   +1 more source

Computational Chemistry Studies of Organometallic Energy Landscapes

, 2018
Ian M. Pendleton
openalex   +1 more source

Computational Chemistry Data for Small Molecules

, 2018
J. Miller
openalex   +1 more source

Bimetallic Nanoparticles as Cocatalysts for Photocatalytic Hydrogen Production

Advanced Functional Materials, EarlyView.
Recent developments have introduced bimetallic nanoparticles as effective cocatalysts for photocatalytic systems. This review explores the rapidly expanding research on bimetallic cocatalysts for photocatalytic production of hydrogen, emphasizing the creation of carrier‐selective contacts, localized surface plasmon resonance effects, methodologies for ...
Yufen Chen, Asier Agrelo‐Lestón, Ignasi Burgués‐Ceballos, Jordi Llorca, Lluís Soler   +4 more
wiley   +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