Breakthrough potential of emerging research topics based on citation diffusion features von Xu, Haiyun, Winnink, Jos, Pang, Hongshen, Wen, Shuhao, Chen, Liang

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Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations von Wen, Shuhao, Beran, Gregory J. O

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Harnessing Cloud Architecture for Crystal Structure Prediction Calculations von Zhang, Peiyu, Wood, Geoffrey P. F, Ma, Jian, Yang, Mingjun, Liu, Yang, Sun, Guangxu, Jiang, Yide A, Hancock, Bruno C, Wen, Shuhao

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Practical quantum mechanics-based fragment methods for predicting molecular crystal properties von Wen, Shuhao, Nanda, Kaushik, Huang, Yuanhang, Beran, Gregory J. O

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Quantifying the Fast Dynamics of HClO in Living Cells by a Fluorescence Probe Capable of Responding to Oxidation and Reduction Events within the Time Scale of Milliseconds von Li, Peng, Jia, Yan, Zhao, Ningjiu, Zhang, Yanan, Zhou, Panwang, Lou, Zhangrong, Qiao, Yan, Zhang, Peiyu, Wen, Shuhao, Han, Keli

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A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery von Lin, Zhixiong, Zou, Junjie, Liu, Shuai, Peng, Chunwang, Li, Zhipeng, Wan, Xiao, Fang, Dong, Yin, Jian, Gobbo, Gianpaolo, Chen, Yongpan, Ma, Jian, Wen, Shuhao, Zhang, Peiyu, Yang, Mingjun

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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods von Greenwell, Chandler, McKinley, Jessica L, Zhang, Peiyu, Zeng, Qun, Sun, Guangxu, Li, Bochen, Wen, Shuhao, Beran, Gregory J O

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Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization von Wen, Shuhao, Beran, Gregory J. O

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A Theoretical Investigation of the Structural Properties of Chemically Modified Mo-S-I Nanowires von WEN, Shuhao, HOU, Zhufeng, LIU, Jianyong, He, Guozhong

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Boron Carbides as Efficient, Metal-Free, Visible-Light-Responsive Photocatalysts von Liu, Jikai, Wen, Shuhao, Hou, Yang, Zuo, Fan, Beran, Gregory J. O., Feng, Pingyun

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Prediction of the Relative Free Energies of Drug Polymorphs above Zero Kelvin von Yang, Mingjun, Dybeck, Eric, Sun, Guangxu, Peng, Chunwang, Samas, Brian, Burger, Virginia M, Zeng, Qun, Jin, Yingdi, Bellucci, Michael A, Liu, Yang, Zhang, Peiyu, Ma, Jian, Jiang, Yide Alan, Hancock, Bruno C, Wen, Shuhao, Wood, Geoffrey P. F

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Correction to “A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery” von Lin, Zhixiong, Zou, Junjie, Liu, Shuai, Peng, Chunwang, Li, Zhipeng, Wan, Xiao, Fang, Dong, Yin, Jian, Gobbo, Gianpaolo, Chen, Yongpan, Ma, Jian, Wen, Shuhao, Zhang, Peiyu, Yang, Mingjun

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Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calc... von Xue, Bai, Yang, Qingyi, Zhang, Qiaochu, Wan, Xiao, Fang, Dong, Lin, Xiaolu, Sun, Guangxu, Gobbo, Gianpaolo, Cao, Fenglei, Mathiowetz, Alan M., Burke, Benjamin J., Kumpf, Robert A., Rai, Brajesh K., Wood, Geoffrey P. F., Pickard, Frank C., Wang, Junmei, Zhang, Peiyu, Ma, Jian, Jiang, Yide Alan, Wen, Shuhao, Hou, Xinjun, Zou, Junjie, Yang, Mingjun

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Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods† †Electronic supplementary information (ESI)... von Greenwell, Chandler, McKinley, Jessica L., Zhang, Peiyu, Zeng, Qun, Sun, Guangxu, Li, Bochen, Wen, Shuhao, Beran, Gregory J. O.

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The Impact of Carrier Delocalization and Interfacial Electric Field Fluctuations on Organic Photovoltaics von Kohn, Alexander W, McMahon, David P, Wen, Shuhao, Van Voorhis, Troy

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Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT‑D Accurate Enough? von Wen, Shuhao, Beran, Gregory J. O

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Ultra-low resistance at TTF-TCNQ organic interfaces von Wen, Shuhao, Deng, Wei-Qiao, Han, Ke-Li

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Visible-light-responsive copper( ii ) borate photocatalysts with intrinsic midgap states for water splitting von Liu, Jikai, Wen, Shuhao, Zou, Xiaoxin, Zuo, Fan, Beran, Gregory J. O., Feng, Pingyun

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Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent von Theel, Kelly L, Wen, Shuhao, Beran, Gregory J O

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Ultra-low resistance at TTF-TCNQ organic interfacesElectronic supplementary information (ESI) available: Detailed description of calculation procedure and raw calculation data from... von Wen, Shuhao, Deng, Wei-Qiao, Han, Ke-Li

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