Results 181 to 190 of about 2,867,791 (321)

Fragme∩t: An Open-Source Framework for Multiscale Quantum Chemistry Based on Fragmentation. [PDF]

Wiley Interdiscip Rev Comput Mol Sci
Broderick DR, Bowling PE, Brandt C, Childress S, Shockey J, Higley J, Dickerson H, Ahmed SS, Herbert JM.   +8 more
europepmc   +1 more source

Surface Diffusion in SnTe‐PbTe Monolayer Lateral Heterostructures

Advanced Functional Materials, EarlyView.
The lateral heterostructures between 2D materials often suffer from the interdiffusion at the interfaces. Here, a surface diffusion mechanism is found to be dominating at the interfaces between semiconducting SnTe and PbTe monolayers. Atomically sharp interfaces can be achieved by suppressing this diffusion process. ABSTRACT The construction of complex
Jing‐Rong Ji, Zi'Ang Gao, Shiva Prasad Poudel, Rui‐Qi Cao, Tianzhe Chen, Luxin Li, Chong Liu, Salvador Barraza‐Lopez, Stuart S. P. Parkin, Kai Chang   +9 more
wiley   +1 more source

Information Theory Meets Quantum Chemistry: A Review and Perspective. [PDF]

Entropy (Basel)
Zhao Y, Zhao D, Rong C, Liu S, Ayers PW.
europepmc   +1 more source

A Programmable Semiconductor Containing Active Molecular Photoswitches Located in the Crystal's Volume Phase

Advanced Functional Materials, EarlyView.
A novel approach for the design of functional semiconductors is presented, which utilizes the excellent optoelectronic properties of layered hybrid perovskites and the possibility to introduce a molecular photoswitch as the organic spacer. This concept is successfully demonstrated on a coumarin‐based system with the possibility to change the bandgap ...
Oliver Treske, Yaşar Krysiak, Hans Tornatzky, Markus R. Wagner, Sebastian Polarz   +4 more
wiley   +1 more source

Spectrochemical, medicinal, and toxicological studies of moxifloxacin and its novel analogs: a quantum chemistry and drug discovery approach. [PDF]

RSC Adv
Al-Amin M, Mallik MRH, Rahman MS, Noman AA, Tithy SA, Samia O, Uzzaman M.   +6 more
europepmc   +1 more source

Coherent Control of Nitrogen Nuclear Spins via the VB−${\rm V}_B^-$‐Center in Hexagonal Boron Nitride

Advanced Functional Materials, EarlyView.
This study demonstrates coherent control of 15N nuclear spins coupled to VB−${\text{V}}_{\text{B}}^{-}$ centers in isotope‐enriched hexagonal boron nitride. Selective addressing via spin‐state mixing enables Rabi driving, quantum gates, and coherence times exceeding 10 μs$\umu{\rm s}$.
Adalbert Tibiássy, Charlie J. Patrickson, Thomas Poirier, James H. Edgar, Bruno Lopez‐Rodriguez, Viktor Ivády, Isaac J. Luxmoore   +6 more
wiley   +1 more source

α,β-Pipitzols and α,β-Isopipitzols from Natural Quinone Perezone: Quantum Chemistry, Docking, Chemoinformatic, and Pharmacological Studies. [PDF]

Molecules
Rivera Espejel AL, Martínez J, Fuentes Cid CW, Macías Pérez ME, Hernández Rodríguez M, Fajardo De La Rosa A, Miranda Ruvalcaba R, Nicolás-Vázquez MI.   +7 more
europepmc   +1 more source

Suppression of Photo‐Mediated Traps in Integrated Organic Photovoltaic–Photodetector Devices via N‐Type Self‐Assembly‐Driven Interfacial Engineering

Advanced Functional Materials, EarlyView.
Conventional unstable electron transport layers (ETLs) limit self‐powered organic sensors. This work resolves this by developing a n‐type self‐assembled monolayer (SAM), “3‐PAPh”. This SAM forms a chemically stable and structurally ordered interface that fundamentally suppresses defect formation.
Ohhyun Kwon, Jae Hoon Son, Tae Hyuk Kim, Gyeong Min Lee, Seunghyun Oh, Gayoung Ham, Min Jong Lee, Sang Heon Lee, Seon Joong Kim, Hyojung Cha, Han Young Woo, Jae Won Shim   +11 more
wiley   +1 more source

ThermoPred: AI-Enhanced Quantum Chemistry Data Set and ML Toolkit for Thermochemical Properties of API-Like Compounds and Their Degradants. [PDF]

J Chem Inf Model
Santos DP, Dias-Silva JR, Júnior LHKQ, de Oliveira HCB.   +3 more
europepmc   +1 more source

Deep Neural Network Assisted Quantum Chemistry Calculations on Quantum Computers. [PDF]

ACS Omega, 2023
Ghosh K, Kumar S, Rajan NM, Yamijala SSRKC.   +3 more
europepmc   +1 more source