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Performance of periodic EOM-CCSD for band gaps of inorganic semiconductors and insulators

E. A. Vo, X. Wang, and T. C. Berkelbach, arXiv:2310.03887



Regulated Interfacial Proton and Water Activity Enhances Mn2+/MnO2 Platform Voltage and Energy Efficiency

X. Xue, Z. Liu, S. Eisenberg, Q. Ren, D. Lin, E. Coester, H. Zhang, J. Z. Zhang, X. Wang, and Y. Li, ACS Energy Lett. 8, 4658 (2023)


Interfacial electric fields catalyze Ullmann coupling reactions on gold surfaces

I. B. Stone, R. L. Starr, N. M. Hoffmann, X. Wang, A. M. Evans, C. Nuckolls, T. H. Lambert, M. L. Steigerwald, T. C. Berkelbach, X. Roy, and L. VenkataramanChem. Sci. 13, 10798 (2022)


Linear Free Energy Relationships in Electrostatic Catalysis

N. M. Hoffmann, X. Wang, and T. C. Berkelbach, ACS Catal. 12, 8237 (2022)


Robust Pipek-Mezey Orbital Localization in Periodic Solids

M. C. Clement, X. Wang, and E. F. Valeev, J. Chem. Theory Comput. 17, 7406 (2021)


Absorption Spectra of Solids from Periodic Equation-of-Motion Coupled-Cluster Theory

X. Wang and T. C. Berkelbach, J. Chem. Theory Comput. 17, 6387 (2021)


Revisiting the Effect of f-Functions in Predicting the Right Reaction Mechanism for Hypervalent Iodine Reagents

T.-Y. Sun, K. Chen, H. Zhou, T. You, P. Yin, and X. Wang, J. Comput. Chem. 42, 470 (2021)


Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure

C. Peng, C. A. Lewis, X. Wang, M. C. Clement, K. Pierce, V. Rishi, F. Pavošević, S. Slattery, J. Zhang, N. Teke, A. Kumar, C. Masteran, A. Asadchev, J. A. Calvin, and E. F. Valeev, J. Chem. Phys. 153, 044120 (2020)


Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting

X. Wang, C. A. Lewis, and E. F. Valeev, J. Chem. Phys. 153, 124116 (2020)


Recent Developments in the PySCF Program Package

Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. D. Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Sokolov, and G. K. Chan, J. Chem. Phys. 153, 024109 (2020)


Excitons in Solids from Periodic Equation-of-Motion Coupled-Cluster Theory

X. Wang and T. C. Berkelbach, J. Chem. Theory Comput. 16, 3095 (2020)


The Nature of Lithium Bonding in C2H2Li2, C6Li6, and Lithium Halide Dimers

Y. Liu, B. Peng, X. Wang, Y. Xie, and H. F. Schaefer, Organometallics 38, 4708 (2019)


Electrolyte Chemistry Enables Simultaneous Stabilization of Potassium Metal and Alloying Anode for Potassium‐Ion Batteries

H. Wang, D. Yu, X. Wang, Z. Niu, M. Chen, L. Cheng, W. Zhou, and L. Guo, Angew. Chem. Int. Ed. 58, 16451 (2019)


Renewable-Lawsone-Based Sustainable and High-Voltage Aqueous Flow Battery

P. Hu, H. Lan, X. Wang, Y. Yang, X. Liu, H. Wang, and L. Guo, Energy Storage Mater. 19, 62 (2019)


A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment

H. Jiang, T. Sun, X. Wang, Y. Xie, X. Zhang, Y. Wu, and H. F. Schaefer, Org. Lett. 19, 6502 (2017)


Radicals Derived from Acetaldehyde and Vinyl Alcohol

M. L. Estep, W. J. Morgan, A. T. Winkles, A. S. Abbott, N. Villegas-Escobar, J. W. Mullinax, W. E. Turner, X. Wang, J. M. Turney, and H. F. Schaefer, Phys. Chem. Chem. Phys. 19, 27275 (2017)


Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince, E. G. Hohenstein, U. Bozkaya, A. Y. Sokolov, R. D. Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13, 3185 (2017)


Spin-Adapted Formulation and Implementation of Density Cumulant Functional Theory with Density-Fitting Approximation: Application to Transition Metal Compounds

X. Wang, A. Y. Sokolov, J. M. Turney, and H. F. Schaefer, J. Chem. Theory Comput. 12, 4833 (2016)


Characterizing a Nonclassical Carbene with Coupled Cluster Methods: Cyclobutylidene

X. Wang, J. Agarwal, and H. F. Schaefer, Phys. Chem. Chem. Phys. 18, 24560 (2016)


1,1-Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure

Y. Liu, X. Wang, Y. Liu, R. Zhong, Y. Xie, and H. F. Schaefer, ChemPhysChem 17, 1623 (2016)


Why Does Togni's Reagent I Exist in the High-Energy Hypervalent Iodine Form? Re-Evaluation of Benziodoxole Based Hypervalent Iodine Reagents

T. Sun, X. Wang, H. Geng, Y. Xie, Y. Wu, X. Zhang, and H. F. Schaefer, Chem. Commun. 52, 5371 (2016)


Twisted Triplet Ethylene: Anharmonic Frequencies and Spectroscopic Parameters for C2H4, C2D4, and 13C2H4

X. Wang, W. E. Turner, J. Agarwal, and H. F. Schaefer, J. Phys. Chem. A 118, 7560 (2014)


Photo-Induced Water–Oil Separation Based on Switchable Superhydrophobicity–Superhydrophilicity and Underwater Superoleophobicity of the Aligned ZnO Nanorod Array-Coated Mesh Films

D. Tian, X. Zhang, Y. Tian, Y. Wu, X. Wang, J. Zhai, and L. Jiang, J. Mater. Chem. 22, 19652 (2012)


Functionalized Gold Nanoparticles as Nanosensor for Sensitive and Selective Detection of Silver Ions and Silver Nanoparticles by Surface-Enhanced Raman Scattering

E. Tan, P. Yin, X. Lang, X. Wang, T. You, and L. Guo, Analyst 137, 3925 (2012)


Micro/Nanoscale Hierarchical Structured ZnO Mesh Film for Separation of Water and Oil

D. Tian, X. Zhang, X. Wang, J. Zhai, and L. Jiang, Phys. Chem. Chem. Phys. 13, 14606 (2011)

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