Quantum Simulation
709 papers from PubMed
Quantum Simulation Research Context
This category collects papers on quantum simulation methods for chemistry, materials, many-body systems, condensed matter, and physics models.
Showing 49-60 of 709
Aqueous chemistry of MoS(2) nanopores: how functional groups influence water permeation and ion/boron rejection.
Dhondi P, Govind Rajan A
Arginine can either suppress or promote the aggregation of egg white proteins depending on solution conditions.
Nakamura T, Nomoto A, Tomita S, Ura T, Shiraki K
Aromatic Residues Tune Excited-State Proton-Coupled Electron Transfer in BLUF Domains: Insights from CASPT2/MM Calculations.
Pan GN, Xie BB, Fang Q, Fang WH, Cui G
Artificial intelligence in drug discovery from advanced molecular representation to pipeline applications.
Zhou X, Tao W
ASH: A Multi-Scale, Multi-Theory Modeling Program.
Bjornsson R
Assessing Fluoroacetate Defluorination Potential across Diverse Enzymes Using Quantum Chemistry.
Madushanka A, Jayathilake C, Premathilaka N, Fernando E, Kraka E
Assessing the impact of carbamate insecticide aminocarb on human plasma protein through biophysical and computational methods.
Singh S, Gopi P, Sharma P, Rani MSS, Singh P, Yadav A, Gupta N, Pandya P, Raza T, Ali MS
Atomistic mechanistic insights into CO(2) capture and hydrogenation on Ni-Sn co-doped graphene: A DFT-MD approach for environmental management.
Naji DS, Abdullateef AA, Jasim AF, Hachim SK, Kadhim MM
Atomistic simulations reveal the photoactivation mechanism of a carotenoid-binding photoreceptor.
Arcidiacono A, Bondanza M, Cupellini L, Mennucci B
Attacking the integral transformation bottleneck: A fast orbital-optimization algorithm with sub-cubic computational cost for arbitrary seniority-zero wavefunctions.
Limacher PA
Author Correction: Gate tuning of coupled electronic and structural phase transition in atomically thin Ta(2)NiSe(5).
Wei K, Luo Y, Watanabe K, Taniguchi T, Guo Y, Xi X
Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis.
Acheson K, Turanyi R, Habershon S