Quantum Simulation
583 papers from PubMed
Showing 85-96 of 583
Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals.
Ingham M, Aarabi M, Giannini S, Garavelli M, Santoro F, Improta R, Crespo-Otero R
Different Termination Diamond Yb Vacancy Color Centers on the (110) Surface: Ab Initio and Machine-Learning Molecular Dynamics.
Liang Z, Tan X, Wang J, Yang Q, He Z, Qi H
Dimensionality Engineering of Fluorozirconium Phosphates for Deep-UV-Transparent Crystals with Enhanced Second-Harmonic Generation and Birefringence.
Zhang Y, Song Y, Bai Z, Yuan Z, Huang W, Qi J, Zhou X, Zhao S, Chen L, Ok KM, Luo J
Directional Engineering of Cyclic β-Hairpin Peptides for PET/CT Imaging of PD-L1.
Liu C, Zhang S, Chen J, Geng H, Li H, Zhang Z, Lu Q, Xu L, Li J, Zhang H, Wang L, Zhang MR, Wu Y, Wang R, Hu K
Distinct Kinetic Signatures of Photodesorption from Metal Nanoparticles.
Beck A, Gordon MJ, Christopher P
Does the diffuse OH-stretch band in the IR spectrum of protonated oxalate exhibit quantum chaos?
Qu C, Houston PL, Bowman JM
Dual-target antioxidant potential of benzimidazole-based thiazine and N-tosylated analogues: computational insights into human 11β-HSD1 and Leishmania GSK-3α inhibition.
Ahmed B, Barman R, Deka H, Singha B, Baishya D, Bezbaruah B
Dynamic Alloying Codeposition/Costripping for Dendrite-Less Multivalent Metal Batteries.
Zhu L, Xiao Z, Meng J, Jia Y, Zheng C, Liu F, He M, Shen K, Li B, Hong X, Ma Y, Safari M, Pang Q
Effect of polymer concentration in co-flowing viscoelastic separation of submicron particles.
Hettiarachchi S, Yuan D, Nguyen NT, Zhang J
Efficient computational modeling of Raman spectra of liquids and solutions.
Katsyuba SA, Gerasimova TP, Burganov TI, Grimme S
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory.
Szenes K, Kayal R, Sivalingam K, Feldmann R, Neese F, Reiher M
Electrical-control of third-order nonlinearity via Fano interference.
Mol DE, Üzgüc İA, Eyüpoğlu U, Atar K, Taşkıran S, Aytas TT, Ovali RV, Sahin R, Tasgin ME