Quantum Simulation
583 papers from PubMed
Showing 37-48 of 583
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 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 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
Ba(3)BiPbREO(BO(3))(4) (RE = Pr, Nd, Gd, and Dy): two-dimensional rare-earth antiferromagnets with a geometrically-perfect triangular lattice directed by a triangular BO(3) unit.
Lv Y, Wang Y, Shi N, Huang K, Tang J, Lu H
Benchmarking non-perturbative many-body approaches in the exactly solvable Hatsugai-Kohmoto model.
Li H, Li Z, Chen RY
Berry-Phase Effects on Transport of Low-Energy Squeezed Bosons.
Lee JM, Lee HW
Better reporting is better science: Community-defined minimal reporting requirements for light microscopy.
Montero Llopis P, van Oostende-Triplet C, Gaudreault N, Strambio De Castillia C, Fernandez-Rodriguez J, Martins G, North A, Acevedo L, Avilov S, Bertocchi C, Boehm U, Cameron L, Cammer M, Cleret-Buhot A, Dietzel S, Faklaris O, Gaboriau D, Guilbert T, Grunwald D, Gu T, Halidi N, Hammer M, Hartmann H, Heller J, Jambor H, Koksoy AA, Lacoste J, Larsen D, Le Dévédec SE, Liu P, Moore J, Nelson G, Nelson M, Norlin N, Parslow A, Payne-Dwyer AL, Peterson J, Podder S, Ravasio A, Rosa-Molinar E, Schroth-Diez B, Selchow O, Srinivasan S, Taatjes D, Vonderstein K, Walther C, Nitschke R