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Exciton Transfer Between Extended Electronic States in Conjugated Inter-Polyelectrolyte Complexes

R. Richards, Y. Song, L. O’Connor, X. Wang, E. A. Dailing, A. E. Bragg, A. L. Ayzner

ACS Appl. Mater. Interfaces 16, 19995 (2024)


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Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators

E. A. Vo, X. Wang, and T. C. Berkelbach

J. Chem. Phys. 160, 044106 (2024)


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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)


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Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2

T. Goldzak, X. Wang, H.-Z. Ye, and T. C. Berkelbach

J. Chem. Phys. 157, 174112 (2022)


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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. Venkataraman

Chem. Sci. 13, 10798 (2022)


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Linear Free Energy Relationships in Electrostatic Catalysis

N. M. Hoffmann, X. Wang, and T. C. Berkelbach

ACS Catal. 12, 8237 (2022)


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Robust Pipek-Mezey Orbital Localization in Periodic Solids

M. C. Clement, X. Wang, and E. F. Valeev

J. Chem. Theory Comput. 17, 7406 (2021)


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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)


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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)


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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)


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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)


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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)


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Excitons in solids from periodic equation-of-motion coupled-cluster theory

X. Wang and T. C. Berkelbach

J. Chem. Theory Comput. 16, 3095 (2020)


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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)


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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)


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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)


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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)


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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)


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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)


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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)

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