Results 231 to 240 of about 2,867,791 (321)

The Fe-MAN Challenge: Ferrates-Microkinetic Assessment of Numerical Quantum Chemistry. [PDF]

J Phys Chem A
Rahrt R, Hein-Janke B, Amarasinghe KN, Shafique M, Feldt M, Guo L, Harvey JN, Pollice R, Koszinowski K, Mata RA.   +9 more
europepmc   +1 more source

Unraveling Quantitative Sensing Mechanism and Predictive Molecular Metrics for High‐Performance OFET Amine Sensors

Advanced Functional Materials, EarlyView.
This study introduces a novel chloro boron subphthalocyanine/polymer blend OFET sensor achieving 0.005 ppb limit of detection for ammonia at room temperature and high selectivity against similar amines. An original theoretical framework is proposed to describe the sensing mechanism, relating analyte molecular volume and Lewis basicity to sensor ...
Kavinraaj Ella Elangovan, Matthew P. Confer, Rui Zhang, Siqing Wang, Jeffrey S. Moore, Rohit Bhargava, Ying Diao   +6 more
wiley   +1 more source

Quantum Chemistry Dataset with Ground- and Excited-state Properties of 450 Kilo Molecules. [PDF]

Sci Data
Zhu Y, Li M, Xu C, Lan Z.
europepmc   +1 more source

Electric Field‐Dependent Conductivity as Probe for Charge Carrier Delocalization and Morphology in Organic Semiconductors

Advanced Functional Materials, EarlyView.
Applying a high electric field to a doped organic semiconductor heats up the charge carrier distribution beyond the lattice temperature, enhancing conductivity. It is shown that the associated effective temperature can be used to extract the effective localization length, which is a characteristic length scale of charge transport and provides ...
Morteza Shokrani, Felix Maximilian Graf, Anton Kompatscher, Dennis Derewjanko, Martijn Kemerink   +4 more
wiley   +1 more source

Selection of Representative Asphaltene Molecules in an Asphalt Molecular Model Based on Quantum Chemistry and Statistical Analysis. [PDF]

Molecules
Zhu J, Xia G, Shen D, Li Y, Jin B, Wu S.
europepmc   +1 more source

Pixelation‐Free, Monolithic Iontronic Pressure Sensors Enabling Large‐Area Simultaneous Pressure and Position Recognition via Machine Learning

Advanced Functional Materials, EarlyView.
A pixelation‐free, monolithic iontronic pressure sensor enables simultaneous pressure and position sensing over large areas. AC‐driven ion release generates spatially varying impedance pathways depending on the pressure. Machine learning algorithms effectively decouple overlapping pressure–position signals from the multichannel outputs, achieving high ...
Juhui Kim, Junseo Lee, Kwang‐Hun Choi, Seongil Im, Jae Hong Kim, Changsoon Choi, Junghwan Byun, Changhwan Shin, Ho Won Jang, Hyunsu Ju, Jung Ah Lim   +10 more
wiley   +1 more source

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method. [PDF]

J Chem Theory Comput
Nováček M, Řezáč J.
europepmc   +1 more source

Indirect Band Edge and Chain‐Locked Linear Dichroism in the Quasi‐1D Van der Waals Antiferromagnet AgCrP2S6

Advanced Functional Materials, EarlyView.
AgCrP2S6 reveals a momentum‐indirect band edge (≈1.35 eV) and chain‐locked linear dichroism: the first direct transitions emerge at 1.6–1.8 eV for E||a. Resonant Raman and photoemission corroborate this assignment. In ACPS/graphene heterostructures, photocurrent turns on above ≈1.5 eV and follows the same polarization selection rules (anisotropy ≈0.53),
Oleksandr Volochanskyi, Sabrina Juergensen, Václav Valeš, Kumari Surbhi, Martin Mergl, Kseniia Mosina, Zdeněk Sofer, Jan Honolka, Patryk Kusch, Martin Kalbáč   +9 more
wiley   +1 more source

Quantum Chemistry-Based Prediction of Electron Ionization Mass Spectra for Environmental Chemicals. [PDF]

Anal Chem
Hecht H, Rojas WY, Ahmad Z, Křenek A, Klánová J, Price EJ.   +5 more
europepmc   +1 more source

Bioinspired Polypeptide Dendrimer‐Modified Thin‐Film Composite Membranes for Selective Lithium‐Magnesium Separation with DFT Insights

Advanced Functional Materials, EarlyView.
We fabricated a biomimetic dendrimer‐modified thin‐film nanocomposite membrane with a coordination‐assisted ion‐selective interface. pH‐responsive polypeptide sites preferentially bind Mg2+ and promote Li+ permeation, as predicted by density functional theory calculations of metal‐ligand interactions.
Mehrasa Yassari, Seyedeh Fatemeh Seyedpour, Bamlak Setegne, Amir Aghaei, Behzad Ahvazi, Mostafa Dadashi Firouzjaei, Mark Elliott, Mohtada Sadrzadeh   +7 more
wiley   +1 more source