Search

Theoretical and Computational Chemistry

Working Paper

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Zhongyue Yang, Rimsha Mehmood, Mengyi Wang, Helena W. Qi, Adam H. Steeves, Heather Kulik

Version 1 posted 26 September 2018

530

Downloads

Organic Chemistry

Working Paper

Cu-Catalyzed Hydroboration of Benzylidenecyclopropanes: Reaction Optimization, (Hetero)Aryl Scope, and Origins of Pathway Selectivity

Jose Medina, Taeho Kang, Tuğçe Erbay, Huiling Shao, Gary Gallego, Shouliang Yang, Michelle Tran-Dubé, Paul Richardson, Joseph Derosa, Ryan Helsel, Ryan Patman, Fen Wang, Christopher Ashcroft, John Braganza, Indrawan McAlpine, Peng Liu, Keary Engle

Version 1 posted 28 June 2019

1,053

Downloads

Theoretical and Computational Chemistry

Working Paper

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

Zhongyue Yang, Natalia Hajlasz, Adam Steeves, Heather Kulik

Version 1 posted 14 December 2020

539

Downloads

Catalysis

Working Paper

Revealing the reactivity of the Iridium trioxide intermediate for the oxygen evolution reaction in acidic media

Paul Pearce, Chunzhen Yang, Antonella Iadecola, Juan Rodriguez-Carvajal, Gwenaëlle Rousse, Rémi Dedryvère, Artem M. Abakumov, Domitille Giaume, Michael Deschamps, Jean-Marie Tarascon, Alexis Grimaud

Version 1 posted 29 April 2019

580

Downloads

Nanoscience

Working Paper

Syntheses of Colloidal F:In2O3 Cubes: Fluorine-Induced Faceting and Infrared Plasmonic Response

Shin Hum Cho, Sandeep Ghosh, Zachariah J. Berkson, Jordan A. Hachtel, Jianjian Shi, Xunhua Zhao, Lauren C. Reimnitz, Clayton J. Dahlman, Yujing Ho, Anni Yang, Yuanyue Liu, Juan-Carlos Idrobo, Bradley F. Chmelka, Delia Milliron

Version 1 posted 19 November 2018

592

Downloads

2

Citations

Biological and Medicinal Chemistry

Working Paper

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Zhixiong Lin, Junjie Zou, Chunwang Peng, Shuai Liu, Zhipeng Li, Xiao Wan, Dong Fang, Jian Yin, Gianpaolo Gobbo, Yongpan Chen, Jian Ma, Shuhao Wen, Peiyu Zhang, Mingjun Yang

Version 1 posted 16 October 2020

1,076

Downloads

1

Citations

Organic Chemistry

Working Paper

Alkyl Halides as Both Hydride and Alkyl Sources in Catalytic Regioselective Reductive Olefin Hydroalkylation

Xianxiao Chen, Weidong Rao, Tao Yang, Ming Joo Koh

Version 2 posted 05 October 2020

889

Downloads

Materials Science

Working Paper

High Performance of Simple Organic Phosphorescence Host-Guest Materials

Yunsheng Wang, Heqi Gao, Jie Yang, Manman Fang, Dan Ding, Ben Zhong Tang, Zhen Li

Version 1 posted 28 September 2020

705

Downloads

Analytical Chemistry

Working Paper

Quantitative Amplitude- and Phase- Contrast Plasmonic Microscopy with High Spatial Resolution

Yuting Yang, Chunhui Zhai, Ab Lateef Khan, Hui Yu

Version 1 posted 03 June 2019

562

Downloads

Chemical Engineering and Industrial Chemistry

Working Paper

Removal and Recovery of Phosphate and Fluoride from Water with Reusable Mesoporous Fe3O4@mSiO2@mLDH Composites as Sorbents

Feihu Li, Jie Jin, Huashun Ji, Meng Yang

Version 1 posted 23 September 2019

473

Downloads

Refine Search

984 results in Yang An in Authors: Yang An

Revealing Quantum Mechanical Effects in Enzyme Catalysis with Large-Scale Electronic Structure Simulation

Cu-Catalyzed Hydroboration of Benzylidenecyclopropanes: Reaction Optimization, (Hetero)Aryl Scope, and Origins of Pathway Selectivity

Quantifying the Long-Range Coupling of Electronic Properties in Proteins with Ab Initio Molecular Dynamics

Revealing the reactivity of the Iridium trioxide intermediate for the oxygen evolution reaction in acidic media

Syntheses of Colloidal F:In2O3 Cubes: Fluorine-Induced Faceting and Infrared Plasmonic Response

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Alkyl Halides as Both Hydride and Alkyl Sources in Catalytic Regioselective Reductive Olefin Hydroalkylation

High Performance of Simple Organic Phosphorescence Host-Guest Materials

Quantitative Amplitude- and Phase- Contrast Plasmonic Microscopy with High Spatial Resolution

Removal and Recovery of Phosphate and Fluoride from Water with Reusable Mesoporous Fe3O4@mSiO2@mLDH Composites as Sorbents

984 results in Authors: Yang An