Results 31 to 40 of about 649,054 (286)

Simulating Electronic Absorption Spectra of Atmospherically Relevant Molecules: A Systematic Assignment for Enhancing Undergraduate STEM Education

Education Sciences, 2022
Computational and atmospheric chemistry are two important branches of contemporary chemistry. With the present topical nature of climate change and global warming, it is more crucial than ever that students are aware of and exposed to atmospheric ...
Eleanor J. Stelz-Sullivan, Barbara Marchetti, Tolga Karsili   +2 more
doaj   +1 more source

Cyclooctyne-based reagents for uncatalyzed click chemistry: A computational survey [PDF]

, 2009
With the goal of identifying alkyne-like reagents for use in click chemistry, but without Cu catalysts, we used B3LYP density function theory (DFT) to investigate the trends in activation barriers for the 1,3-dipolar cycloadditions of azides with various
Chenoweth, David, Chenoweth, Kimberly, Goddard, William A. III   +2 more
core   +1 more source

Detecting homologous recombination deficiency for breast cancer through integrative analysis of genomic data

Molecular Oncology, EarlyView.
This study develops a semi‐supervised classifier integrating multi‐genomic data (1404 training/5893 validation samples) to improve homologous recombination deficiency (HRD) detection in breast cancer. Our method demonstrates prognostic value and predicts chemotherapy/PARP inhibitor sensitivity in HRD+ tumours.
Rong Zhu, Katherine Eason, Suet‐Feung Chin, Paul A. W. Edwards, Raquel Manzano Garcia, Richard Moulange, Jia Wern Pan, Soo Hwang Teo, Sach Mukherjee, Maurizio Callari, Carlos Caldas, Stephen‐John Sammut, Oscar M. Rueda   +12 more
wiley   +1 more source

Theoretical study of the effect of coordination environment on the activity of metal macrocyclic complexes as electrocatalysts for oxygen reduction

iScience, 2022
Summary: Transition metal macrocyclic complexes are appealing catalysts for electrochemical oxygen reduction reaction (ORR). Here, we perform first-principles calculations to gain a comprehensive understanding on the structure-property relationship of ...
Ziqi Tian, Yuan Wang, Yanle Li, Ge Yao, Qiuju Zhang, Liang Chen   +5 more
doaj   +1 more source

Implementation of the Semi Empirical Kinetic Soot Model within Chemistry Tabulation Framework for Efficient Emissions Predictions in Diesel Engines [PDF]

, 2019
Soot prediction for diesel engines is a very important aspect of internal combustion engine emissions research, especially nowadays with very strict emission norms. Computational Fluid Dynamics (CFD) is often used in this research and optimisation of CFD
Gavaises, M., Goryntsev, D., Priesching, P., Starikov, A., Tap, F. A., Tvrdojevic, M., Vujanovic, M.   +6 more
core   +1 more source

Machine learning for identifying liver and pancreas cancers through comprehensive serum glycopeptide spectra analysis: a case‐control study

Molecular Oncology, EarlyView.
This study presents a novel AI‐based diagnostic approach—comprehensive serum glycopeptide spectra analysis (CSGSA)—that integrates tumor markers and enriched glycopeptides from serum. Using a neural network model, this method accurately distinguishes liver and pancreatic cancers from healthy individuals.
Motoyuki Kohjima, Yuko Takami, Ken Kawabe, Kazuhiro Tanabe, Chihiro Hayashi, Mikio Mikami, Tetsuya Kusumoto   +6 more
wiley   +1 more source

Semilocal density functional theory with correct surface asymptotics

, 2016
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive computational cost ...
Constantin, L. A., Della Sala, F., Fabiano, E., Pitarke, J. M.   +3 more
core   +1 more source

Decrypting cancer's spatial code: from single cells to tissue niches

Molecular Oncology, EarlyView.
Spatial transcriptomics maps gene activity across tissues, offering powerful insights into how cancer cells are organised, switch states and interact with their surroundings. This review outlines emerging computational, artificial intelligence (AI) and geospatial approaches to define cell states, uncover tumour niches and integrate spatial data with ...
Cenk Celik, Shi Pan, Eloise Withnell, Hou Wang Lam, Maria Secrier   +4 more
wiley   +1 more source

Donor-Acceptor Conjugated Macrocycles with Polyradical Character and Global Aromaticity

iScience, 2020
Summary: Polyradical character and global aromaticity are fundamental concepts that govern the rational design of cyclic conjugated macromolecules for optoelectronic applications.
Md Abdus Sabuj, Md Masrul Huda, Neeraj Rai   +2 more
doaj   +1 more source

Scattering resonances as viscosity limits [PDF]

, 2015
Using the method of complex scaling we show that scattering resonances of $ - \Delta + V $, $ V \in L^\infty_{\rm{c}} ( \mathbb R^n ) $, are limits of eigenvalues of $ - \Delta + V - i \epsilon x^2 $ as $ \epsilon \to 0+ $.
Zworski, Maciej
core