Quantum Simulation
583 papers from PubMed
Showing 13-24 of 583
A Multi-Band Temperature Measurement Data Retrieval Method Based on the Chaotic Artificial Hummingbird Algorithm (CAHA).
You W, Hao X, Jia R, Pei P, Feng S, Wang X
2026
PubMed
Sensors (Basel, Switzerland)
A scalable and quantum-accurate foundation model for biomolecular force fields via linearly tensorized quadrangle attention.
Su Q, Zhu K, Gou Q, Zhang J, Hu R, Li Y, Wang Y, Zhang H, You Z, Jiang L, Kang Y, Wang J, Hsieh CY, Hou T
2026
PubMed
Nature communications
A simple approach to attosecond electronic chirality flips using triatomic molecules.
Haase D, Manz J, Paulus B, Scherlitzki J, Tremblay JC
2026
PubMed
Physical chemistry chemical physics : PCCP
A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.
Georges TN, Summerley L, Runeson JE, Barford W
2026
PubMed
The journal of physical chemistry. A
Ab initio mixed polarizabilities responsible for the Raman-forbidden ν2 transition in carbon dioxide molecule.
Finenko AA, Chistikov DN, Kouzov AP
2026
PubMed
The Journal of chemical physics
Ab initio potential energy surface of NC(4)N-He: rotationally inelastic collisions and rate coefficients.
Kaur G, Chahal P, Dhilip Kumar TJ
2026
PubMed
Physical chemistry chemical physics : PCCP
Accurate Core-Level Ionization Energies from an Affordable Second-Order Approach.
Mester D, Kállay M
2026
PubMed
Journal of chemical theory and computation
Accurate helium-benzene potential: From CCSD(T) to Gaussian process regression.
Akram S, Paul S, Kovacs C, Maroulas V, Del Maestro A, Vogiatzis KD
2026
PubMed
The Journal of chemical physics
Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field.
Xie X, Weber JL, Svensson M, Johnston RC, Harder ED, Jacobson LD
2026
PubMed
Journal of chemical theory and computation
Activation of methane by U+ studied by guided ion beam tandem mass spectrometry and quantum chemistry.
Kumar S, Armentrout PB, de Jong WA
2026
PubMed
The Journal of chemical physics
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks.
Medrano Sandonas L, Puleva M, Erarslan Z, Parra Payano R, Stöhr M, Cuniberti G, Tkatchenko A
2026
PubMed
Physical chemistry chemical physics : PCCP
AI-driven multiscale virtual plant cell modeling: from molecular mechanisms to tissue functions.
Liu Z, Sun X
2026
PubMed
Planta