Quantum Simulation
583 papers from PubMed
Showing 61-72 of 583
Chemical Structure and Electronic Properties of Thermally Altered Coals: Insights from Multi-Technique Analysis and Modeling.
Mu R, Zhao Y, Shang X, Wang X
2026
PubMed
ACS omega
ChemRefine: An Open-Source Automated and Interoperable Platform for Machine Learning and Quantum Chemistry Simulations.
Migliaro I, Weiss MGS, Sterling AJ
2026
PubMed
Journal of chemical theory and computation
Chiral Transformation of a Nanostructured Silver Film by Illumination with Circularly Polarized Light.
Dadadzhanov DR, Petrov NS, Gladskikh IA, Feferman D, Toropov NA, Gu L, Yu P, Wang Z, Vartanyan TA, Govorov AO, Markovich G
2026
PubMed
ACS nano
Chirality Induced in Tetraethyllead through Noncovalent Interactions with a Chiral Tag.
Sun W, Giesen SM, Berger R, Schnell M
2026
PubMed
Journal of the American Chemical Society
Clarifying NH2 + O(3P) reaction dynamics: A full-dimensional MRCI, machine-learned PES unravels high-temperature kinetics.
Xing Y, Hua W, Zuo J
2026
PubMed
The Journal of chemical physics
Clarifying Photodetachment in Al(13)(-) Anions and Photoionization in Al(13) Neutrals Using Diffusion Monte Carlo.
Chiong MR 3rd, Nakajima A, Morikawa Y
2026
PubMed
The journal of physical chemistry. A
Coarse-Grained Mapping of Fluid Particles via Evolutionary Fuzzy Clustering: Membership-Evolution Term as a Pressure Correction Mechanism.
Han J, Feng Y, Wu J, Fang H
2026
PubMed
Journal of chemical theory and computation
Coherence time in biological oscillator assemblies bounds the rate of state registration.
Todd I
2026
PubMed
Bio Systems
Combining classical reactive scattering and the time-energy uncertainty relation.
Bonnet L, Monnerville M
2026
PubMed
Physical chemistry chemical physics : PCCP
Computation of Partial Auger Decay Widths from Complex-Valued Equation-of-Motion Coupled-Cluster Energies.
Matz F, Gkogkos A, Jagau TC
2026
PubMed
The journal of physical chemistry. A
Computational dual-loop frameworks bridging single-enzyme design and cascade tunnel network engineering for next-generation biosynthetic systems.
Li Y, Du G, Chen J, Lv X, Liu L
2026
PubMed
Biotechnology advances
Computational Modeling of Sequential Dependencies in Mother-Child Social Interaction and Associations to Empathic Responses.
Nunez E, Minagawa Y, Hirokawa M, Yamamoto E, Hakuno Y, Suzuki K
2026
PubMed
Developmental science