Results 211 to 220 of about 100,827 (266)

Sensitized Triplet Exciton Generation in Nanostructured Polymer Scintillators: Toward Improved γ/Neutron Discrimination

Advanced Functional Materials, EarlyView.
Rapid γ/neutron discrimination through PSD is achieved in liquid droplet containing nanostructured polymeric scintillator where a TTA‐active dye is dissolved. The inclusion of a properly selected and dosed sensitizer metalated porphyrin enhances discrimination sensitivity and speed by doubling the density of annihilating triplets and increasing the ...
Luca Pollice, Xueqian Hu, Letizia G. Tedoldi, Andrea Erroi, Davide Rigamonti, Marco Tardocchi, Davide Bortot, Andrea Pola, Christoph Weder, Angelo Monguzzi   +9 more
wiley   +1 more source

Predictive power of parametric temperature based topological indices with applications in structure property modeling of anti tuberculosis drugs. [PDF]

Sci Rep
Hayat S, Alanazi SJF, Belay MB, Wang S.
europepmc   +1 more source

Higher education in chemoinformatics: achievements and challenges. [PDF]

J Cheminform
Varnek A, Marcou G, Horvath D.
europepmc   +1 more source

Lennard-Jones Parameter Fitting for Gold/Water Interaction Based on Structural Analysis: A QM, MM, and QM/MM Study. [PDF]

Nanomaterials (Basel)
I Blazquez PB, Pedron FN, Torres AA, de Moraes EE, Cole I, Martins EF.   +5 more
europepmc   +1 more source

EasyHybrid: An Interactive Graphical Environment for Quantum, Classical and Hybrid Simulations with pDynamo3. [PDF]

J Chem Inf Model
Bachega JFR, Hagen G, Sequeiros-Borja C, Nikklas K, Chahine J, Timmers LFMS, Field MJ.   +6 more
europepmc   +1 more source

Molecular Structure, Theoretical NBO Analysis, Vibrational Spectrum of CO₂-Responsive Hydroxyamidine-Based Ionic Liquid: A Combined Computational and Experimental Approach. [PDF]

Molecules
Abulyaissova L, Barashkov N, Irgibaeva I, Tashenov Y.   +3 more
europepmc   +1 more source

Exploring Quantum Computing for Metal Cluster Analysis. [PDF]

J Phys Chem A
Pollard N, Hines AC, Clayborne AZ.
europepmc   +1 more source

Computer-aided estimation of kinetic rate constant for degradation of volatile organic compounds by hydroxyl radical: An improved model using quantum chemical and norm descriptors

Chemical Engineering Science, 2021
Abstract The kinetic rate constant of volatile organic compounds (VOCs) degradation represents an important parameter, which is valuable for evaluating the degradation efficiency and ecological risk of pollutants. In this study, the multiple-linear-regression method using quantum chemical and norm descriptors is utilized to develop a room-temperature
Yajuan Shi, Jin‐Jin Li, Qiang Wang, Qingzhu Jia, Fangyou Yan, Zheng‐Hong Luo, Yin‐Ning Zhou   +6 more
openalex   +2 more sources

Modeling of the Reaction of Polyvinyl Alcohol with Water Using Semiempirical Quantum Chemical Methods of Computer Chemistry

Fibre Chemistry, 2001
Using the semiempirical PM3 quantum-chemical method, a model of the reaction of polyvinyl alcohol with water was constructed and the fundamental energy characteristics of the reaction were evaluated. The possibility of using computer modeling for studying the reaction of a plasticizer with polymer materials is demonstrated on the example of the ...
V. Yu. Gribanov, Б. А. Измайлов, I. A. Abronin   +2 more
openalex   +2 more sources