Quantum Simulation
583 papers from PubMed
Showing 73-84 of 583
Computational progress of designing single-atom alloy catalysts for methane activation.
Zhou C, Zhao Q
2026
PubMed
Nanoscale
Configurational Entropy Induced Superconductive Phase Transition Temperature Dome in La(1.8)Sr(0.15)K(x)Na(0.05-x)CuO(4-δ).
Xu D, Feng Y, Cai J, Wang Y, Geng J, Feng J, Sun J, Yin C, Li G
2026
PubMed
Chemphyschem : a European journal of chemical physics and physical chemistry
Confinement-Induced One-Dimensional Magnetism in CrSBr Chains via Carbon Nanotube Encapsulation.
López-Alcalá D, Ruiz AM, Shumilin A, Baldoví JJ
2026
PubMed
ACS nanoscience Au
Conformation-induced Kondo switch of fluorenyl radicals on a metal surface through adsorption.
Liu J, Li Y, Huang J, Tan S, Ma C, Fan Q, Wang B
2026
PubMed
Nanoscale
Connecting the mechanistic steps of cyclic dipeptide formation by a proton-transfer network: pH, temperature, pressure, and nuclear quantum effects.
Pimbaotham P, Villanueva JK, Jungsuttiwong S, Tachikawa M, Szilagyi RK
2026
PubMed
Organic & biomolecular chemistry
Coupling between Thermochemical Contributions of Subvalence Correlation and of Higher-Order Post-CCSD(T) Correlation Effects─A Step toward "W5 Theory".
Barman A, Jones GH, Weflen KE, Shepelenko M, Martin JML
2026
PubMed
The journal of physical chemistry. A
Cusp solitons mediated by a topological nonlinearity.
Cao H, Leykam D
2026
PubMed
Chaos (Woodbury, N.Y.)
Cut-SOAP: A Machine Learning Descriptor for Rapid Screening of Molecular Adsorption Energetics.
Calderan FV, Andriani KF, Felício-Sousa P, Pinheiro GA, Da Silva JLF, Quiles MG
2026
PubMed
ACS omega
Data-driven combination of METAR observations and CAMS reanalysis aerosols to enhance satellite retrieval of surface solar irradiance.
Roy A, Heinemann D, Schroedter-Homscheidt M, Lezaca Galeano JE
2026
PubMed
Scientific reports
Deciphering the role of tilde-shaped rhodanine-based non-fullerene acceptor materials for efficient organic photovoltaics.
Tahir F, Adnan M, Hussain M, Hussain R, Irshad Z, Darwish HW, Ahmed M, Asif Iqbal MM
2026
PubMed
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
Decoding d- and l-Amino Acids: Data-Driven Recognition of Enantiomers and Post-Translational Modifications via Quantum Tunneling.
Mittal S, Jena MK, Pathak B
2026
PubMed
The journal of physical chemistry letters
Development of a Fluctuation-Assisted Molecular Dynamics Method for the Efficient Exploration of Chemical Reactions.
Tsukamura S, Nishimura Y, Nakai H
2026
PubMed
The journal of physical chemistry letters