Quantum Simulation
800 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 13-24 of 800
A la carte bioprospecting of substrate-selective laccases via high-throughput computational enzyme-substrate interaction profiling.
Xiang R, Campos HB, Bassegoda A, Østergaard LH, Schnorr KM, Guallar V
A ligand in the metal salt sea: extreme metal-to-ligand ratios and the thermodynamic driving force of the halogen bond.
Yardan A
A methionine-lined active site governs carbocation stabilization and product specificity in a bacterial terpene synthase.
Ringel M, Helmer CPO, Zev S, Driller R, Buhr E, Reinbold M, Schwartz R, Foley G, Boden M, Garbe D, Schenk G, Major DT, Loll B, Brück T
A Mixed-Precision Approach to a Preconditioned Eigensolver for Efficient Density Functional Calculations on AI-Focused GPUs.
Woo J, Choi S
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
A Numerical Implementation to Calculate Elastic Properties of Biological Membrane Simulations.
Santos DES, Firmino V, Longo RL, Soares TA
A Physics-Based Compact Model for P-Type Ballistic Nanowire GAA MOSFETs Incorporating the Source-to-Drain Tunneling Effect.
Cheng H, Yang Z, Zhang C, Zhang Z
A predictive acetylcholinesterase inhibition model: an integrated computational approach on alkaloids and synthetic derivatives.
Adarvez-Feresin C, Angelina E, Parravicini O, Enriz RD, Garro AD
A Proposed Complete-Cycle Mechanism for Conversion of N(2) to NH(3) by Mo-Nitrogenase.
Dance I
A QM/MM study on triplet decay of 6-thioguanine and 6-selenoguanine with explicit solvent.
Mushtaq S, Liang J, Deng J, Bai S
A refined general AMBER force field for liquid acetonitrile: Development and validation.
Deveaux N, Champagne B, Ramos TN
A review on AI-enabled drug design in medicinal chemistry: Analytical validation, challenges, and regulatory considerations.
Kumar S, Misra SK, Tiwari A, Katiyar A, Awasthi A, Singh SK, Katiyar A, Dhawan A, Kumar A