Articles with public access mandates - Jun ZhangLearn more
Not available anywhere: 14
Understanding Lanthanoid(III) Hydration Structure and Kinetics by Insights from Energies and Wave functions
J Zhang, N Heinz, M Dolg
Inorganic chemistry 53 (14), 7700-7708, 2014
Mandates: German Research Foundation
libreta: Computerized Optimization and Code Synthesis for Electron Repulsion Integral Evaluation
J Zhang
Journal of Chemical Theory and Computation 14 (2), 572-587, 2018
Mandates: US National Science Foundation
Actinoid(III) Hydration - First Principle Gibbs Energies of Hydration Using High Level Correlation Methods
N Heinz, J Zhang, M Dolg
Journal of Chemical Theory and Computation 10 (12), 5593-5598, 2014
Mandates: German Research Foundation
Third-order incremental dual-basis set zero-buffer approach: An accurate and efficient way to obtain ccsd and ccsd (t) energies
J Zhang, M Dolg
Journal of Chemical Theory and Computation 9 (7), 2992-3003, 2013
Mandates: German Research Foundation
Dispersion Interaction Stabilizes Sterically Hindered Double Fullerenes
J Zhang, M Dolg
Chemistry: A European Journal 20 (43), 13909-13912, 2014
Mandates: German Research Foundation
Selective Catalytic Reduction of NO x with NH3 over Cu/SSZ-13: Elucidating Dynamics of Cu Active Sites with In Situ UV–Vis Spectroscopy and DFT Calculations
Y Zhang, J Zhang, H Wang, W Yang, C Wang, Y Peng, J Chen, J Li, F Gao
The Journal of Physical Chemistry C 126 (20), 8720-8733, 2022
Mandates: US Department of Energy, National Natural Science Foundation of China
Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance
GL Hou, J Zhang, M Valiev, XB Wang
Physical Chemistry Chemical Physics 19 (16), 10676-10684, 2017
Mandates: US Department of Energy
1,6-Naphthodipyrrolidone-based donor–acceptor polymers with low bandgap
H Zhang, S Ying, B Tieke, J Zhang, W Yang
Polymer 60, 215-220, 2015
Mandates: National Natural Science Foundation of China
Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method
J Zhang, M Dolg
The Journal of Chemical Physics 140, 044114, 2014
Mandates: German Research Foundation
Labile Capping Bonds in Lanthanide (III) Complexes: Shorter and Weaker
J Zhang, M Dolg
The Journal of Physical Chemistry A 119 (4), 774-780, 2014
Mandates: German Research Foundation
Third-order Incremental Dual-basis Set Zero-buffer Approach for Large High-spin Open-shell Systems
J Zhang, M Dolg
Journal of Chemical Theory and Computation 11 (3), 962-968, 2015
Mandates: German Research Foundation
The first water coordination sphere of lanthanide(III) motexafins (Ln-Motex2+, Ln = La, Gd, Lu) and its effects on structures, reduction potentials and UV-vis absorption …
X Cao, N Heinz, J Zhang, M Dolg
Physical Chemistry Chemical Physics 19 (30), 20160-20171, 2017
Mandates: German Research Foundation
Target State Optimized Density Functional Theory for Electronic Excited and Diabatic States
J Zhang, Z Tang, X Zhang, H Zhu, R Zhao, Y Lu, J Gao
Journal of Chemical Theory and Computation 19 (6), 1777-1789, 2023
Mandates: National Natural Science Foundation of China
Tailored Computational Approaches to Interrogate Heavy Element Chemistry and Structure in Condensed Phase
MT Nguyen, J Zhang, DC Cantu, R Rousseau, VA Glezakou
Rare Earth Elements and Actinides: Progress in Computational Science …, 2021
Mandates: US Department of Energy
Available somewhere: 21
Mechanistic Variants in Gas-Phase Metal-Oxide Mediated Activation of Methane at Ambient Conditions
J Li, S Zhou, J Zhang, M Schlangen, T Weiske, D Usharani, S Shaik, ...
Journal of the American Chemical Society 138 (35), 11368-11377, 2016
Mandates: National Natural Science Foundation of China, German Research Foundation
Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X, Y = Al, Si, Mg): Competition …
J Li, S Zhou, J Zhang, M Schlangen, T Weiske, D Usharani, S Shaik, ...
Journal of the American Chemical Society 138 (25), 7973-7981, 2016
Mandates: German Research Foundation
General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT
P Gao, J Zhang, Q Peng, J Zhang, VA Glezakou
Journal of Chemical Information and Modeling 60 (8), 3746-3754, 2020
Mandates: US Department of Energy, National Natural Science Foundation of China
NWPEsSe: an adaptive-learning global optimization algorithm for nanosized cluster systems
J Zhang, VA Glezakou, R Rousseau, MT Nguyen
Journal of Chemical Theory and Computation 16 (6), 3947-3958, 2020
Mandates: US Department of Energy
Global optimization of chemical cluster structures: Methods, applications, and challenges
J Zhang, VA Glezakou
International Journal of Quantum Chemistry 121 (7), e26553, 2020
Mandates: US Department of Energy
Accurate quantum chemical modelling of the separation of Eu 3+ from Am 3+/Cm 3+ by liquid–liquid extraction with Cyanex272
X Cao, J Zhang, D Weissmann, M Dolg, X Chen
Physical Chemistry Chemical Physics 17 (32), 20605-20616, 2015
Mandates: German Research Foundation
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