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 13-24 of 709
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 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 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
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
A simple approach to attosecond electronic chirality flips using triatomic molecules.
Haase D, Manz J, Paulus B, Scherlitzki J, Tremblay JC
A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.
Georges TN, Summerley L, Runeson JE, Barford W
Ab initio mixed polarizabilities responsible for the Raman-forbidden ν2 transition in carbon dioxide molecule.
Finenko AA, Chistikov DN, Kouzov AP
Ab initio potential energy surface of NC(4)N-He: rotationally inelastic collisions and rate coefficients.
Kaur G, Chahal P, Dhilip Kumar TJ