Perspective: Kohn-Sham density functional theory descending a staircase von Yu, Haoyu S., Li, Shaohong L., Truhlar, Donald G.

Volltext

MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids von Yu, Haoyu S, He, Xiao, Truhlar, Donald G

Volltext

MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions von Yu, Haoyu S, He, Xiao, Li, Shaohong L, Truhlar, Donald G

Volltext

Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics von Wang, Ying, Jin, Xinsheng, Yu, Haoyu S., Truhlar, Donald G., He, Xiao

Volltext

Fast Feature Extraction Method for Brillouin Scattering Spectrum of OPGW Optical Cable Based on BOTDR von Chen, Xiaojuan, Yu, Haoyu

Volltext

Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals von Yu, Haoyu S, Zhang, Wenjing, Verma, Pragya, He, Xiao, Truhlar, Donald G

Volltext

An SNR Enhancement Method for Φ-OTDR Vibration Signals Based on the PCA-VSS-NLMS Algorithm von Chen, Xiaojuan, Yu, Haoyu, Xu, Jingyao, Gao, Funan

Volltext

Oxidation State 10 Exists von Yu, Haoyu S., Truhlar, Donald G.

Volltext

General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes von Yu, Haoyu S, Modugula, Kalyan, Ichihara, Osamu, Kramschuster, Kimberly, Keng, Simon, Abel, Robert, Wang, Lingle

Volltext

Weighted Averaging Scheme and Local Atomic Descriptor for pK a Prediction Based on Density Functional Theory von Yu, Haoyu S, Watson, Mark A, Bochevarov, Art D

Volltext

Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States von de Oliveira, César, Yu, Haoyu S, Chen, Wei, Abel, Robert, Wang, Lingle

Volltext

Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics von Yu, Haoyu S, Gao, Cen, Lupyan, Dmitry, Wu, Yujie, Kimura, Takayuki, Wu, Chuanjie, Jacobson, Leif, Harder, Edward, Abel, Robert, Wang, Lingle

Volltext

Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets von Yu, Haoyu S, Deng, Yuqing, Wu, Yujie, Sindhikara, Dan, Rask, Amy R, Kimura, Takayuki, Abel, Robert, Wang, Lingle

Volltext

Heuristic Routing Algorithms for Time-Sensitive Networks in Smart Factories von Li, Yue, Yin, Zhenyu, Ma, Yue, Xu, Fulong, Yu, Haoyu, Han, Guangjie, Bi, Yuanguo

Volltext

Stimulus-Responsive Hydrogels as Drug Delivery Systems for Inflammation Targeted Therapy von Yu, Haoyu, Gao, Rongyao, Liu, Yuxin, Fu, Limin, Zhou, Jing, Li, Luoyuan

Volltext

Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory von Yu, Haoyu S, Watson, Mark A, Bochevarov, Art D

Volltext

Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials von Dajnowicz, Steven, Ghoreishi, Delaram, Modugula, Kalyan, Damm, Wolfgang, Harder, Edward D, Abel, Robert, Wang, Lingle, Yu, Haoyu S

Volltext

Isolation, Characterization, and Anti-Idiopathic Pulmonary Fibrosis Activity of a Fucoidan from Costaria costata von Wei, Sijie, Geng, Lihua, Yu, Haoyu, Wang, Jing, Yue, Yang, Zhang, Quanbin, Wu, Ning

Volltext

Aromatic thioketone-mediated radical polymerization of methacrylates and the preparation of amphiphilic quasi -block copolymers von Yu, Haoyu, Shao, Jianwei, Chen, Dong, Wang, Li, Yang, Wantai

Volltext

Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis von Paulsen, Janet L, Yu, Haoyu S, Sindhikara, Dan, Wang, Lingle, Appleby, Todd, Villaseñor, Armando G, Schmitz, Uli, Shivakumar, Devleena

Volltext