Quantum Chemistry
9,538 papers
Quantum Chemistry Research Context
This Quantum Articles category organizes published quantum research papers so readers can browse focused work by topic, source, and year.
Showing 2185-2196 of 9,538
Multiscale mechanistic design of hydrophobic natural DES for PFAS extraction: from quantum chemistry to high-throughput screening
Alba Pérez-Cortés, Sergio de-la-Huerta-Sainz, Sara Santamaría-Herrera, Santiago Aparicio, Alberto Gutiérrez
Multiscale Molecular Dynamics and Quantum–Electrostatic Modelling of Graphene Electric Double-Layer Transistors for β2-Microglobulin Biosensing
Ghassem Baridi, Arslan Liaquat, Leonardo Martini, Federico Rapuzzi, Herath Mudiyanselage Kasun Gayanga Anuradha Herath, El Hadj Abidi, Maria Celeste Maschio, Vito Clericò, Yahya Moubarak Meziani, Mario Amado, Enrique Diez, Stefano Corni, Giorgia Brancolini, Luigi Rovati, Francesco Rossella
Multiscale Neural Network Potential with Anisotropic Message Passing for the Fast and Accurate Simulation of Protein Dynamics and Enzymatic Reactions.
Thürlemann M, Pultar F, Gordiy I, Ruijsenaars E, Riniker S
Multiscale Numerical Modelling and Structural Design of Bulk Heterojunction Nanocomposites for Organic Photovoltaics: From Molecular Interfaces to Device Optimization.
Dong J, Guo Z, Hao W, Li H
Multiscale phase nucleation driven by photoinduced polarons in a volume-changing material.
Hervé M, Privault G, Zerdane S, Akagi S, Gee LB, Ribson RD, Chollet M, Ohkoshi SI, Tokoro H, Cammarata M, Collet E
Multiscale Theoretical Study of Cyano-Substitution Strategy on Trimethyl Phosphate for High-Voltage Lithium Metal Batteries.
Li B, Chen H, Zou Z, Li P, Li J, Li J, Lin J, Liu G, Zeng R, Mulei FM, Kasera AA
Multisite atomic-chlorine-passivation stabilizes perovskite interfaces for efficient H(2)O(2) photosynthesis from seawater.
Meng G, Wei S, Li N, Yin Y, Dong B, Sun S, Hu G, Wang H, Wang B
Multistate Iterative Qubit Coupled Cluster (MS-iQCC): A Quantum-Inspired, State-Averaged Approach to Ground- And Excited-State Energies.
Lang RA, Mehendale SG, Ryabinkin IG, Izmaylov AF.
Munropins G-J: Four New Prieurianin-Type Limonoids from Munronia pinnata and Their Structural and Molecular Characterization.
Yang X, Li J, Liu P, Yan X, Lu F, Kashiwada Y, Li X, Tanaka N, Li D
Mutation in DNA: A quantum mechanical non-adiabatic model
Hossien Hossieni
MXene quantum dot polymer nanocomposites as smart platforms for targeted drug delivery and multifunctional biomedical applications: an updated review.
Karami MH, Moini Jazani O
MXene Quantum Dots as Redox-Active Interfaces for Oxyanion Recognition: Physicochemical Principles and Emerging Sensing Paradigms
Kamel A. Saleh, Sara ali Kareem, Amina Dawood Suleman, Chirag G. Makvana, Roopashree R, K. ANJU, Lalita Chopra, Ahmed Aldulaimi, Sharmin Smaeilpour