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Xianyuan Zhao, Zehua Chen, and Yang Yang. Constrained Nuclear-Electronic Orbital QM/MM Approach for Simulating Complex Systems With Quantum Nuclear Delocalization Effects Incorporated. Vol. 5, no. 4, Chem. Phys. Rev., 2024, p. 041401.Featured Article
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Read more DocumentJames Langford, Yuzhe Zhang, Zehua Chen, and Yang Yang. Where Is the Hidden Intramolecular H-Bonding Vibrational Signal in the Proline Matrix IR Spectrum?. Vol. 161, no. 13, J. Chem. Phys., 2024, p. 134302. -
Read more DocumentKenneth Wilson, William Styers, Samuel Wood, R. Claude Woods, Robert McMahon, Zhe Liu, Yang Yang, and Etienne Garand. Spectroscopic Quantification of the Inverted Singlet–Triplet Gap in Pentaazaphenalene. Vol. 146, no. 23, J. Am. Chem. Soc., 2024, pp. 15688-92. -
Read more DocumentYuzhe Zhang, Yiwen Wang, Xi Xu, Zehua Chen, and Yang Yang. Vibrational Spectra of Highly Anharmonic Water Clusters: Molecular Dynamics and Harmonic Analysis Revisited With Constrained Nuclear-Electronic Orbital Methods. Vol. 19, no. 24, J. Chem. Theory Comput., 2023, pp. 9358–9368. -
Yiwen Wang, Zehua Chen, and Yang Yang. Calculating Vibrational Excited State Absorptions With Excited State Constrained Minimized Energy Surfaces. Vol. 127, no. 25, J. Phys. Chem. A, 2023, pp. 5491–5501.Published as part of The Journal of Physical Chemistry virtual special issue “Early-Career and Emerging Researchers in Physical Chemistry Volume 2”.
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Yuzhe Zhang, Xi Xu, Nan Yang, Zehua Chen, and Yang Yang. Describing Proton Transfer Modes in Shared Proton Systems With Constrained nuclear–electronic Orbital methods. Vol. 158, no. 23, J. Chem. Phys., 2023, p. 231101.Editor’s pick
Part of the 2023 JCP Emerging Investigators Special Collection
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Read more DocumentYueqing Wang, Mingjie Chen, Yang Yang, John Ralph, and Xuejun Pan. Efficient O-Demethylation of Lignin-Derived Aromatic Compounds under Moderate conditions. Vol. 13, RSC Advances, 2023, p. 5925. -
Read more DocumentZehua Chen, and Yang Yang. Incorporating Nuclear Quantum Effects in Molecular Dynamics With a Constrained Minimized Energy Surface. Vol. 14, no. 1, J. Phys. Chem. Lett., 2023, pp. 279-86. -
Read more DocumentXi Xu, Zehua Chen, and Yang Yang. Molecular Dynamics With Constrained Nuclear Electronic Orbital Density Functional Theory: Accurate Vibrational Spectra from Efficient Incorporation of Nuclear Quantum effects. Vol. 144, no. 9, J. Am. Chem. Soc., 2022, pp. 4039-46. -
Read more DocumentJames Langford, Xi Xu, and Yang Yang. Plasmon Character Index: An Accurate and Efficient Metric for Identifying and Quantifying Plasmons in Molecules. Vol. 12, no. 38, J. Phys. Chem. Lett., 2021, pp. 9391-7. -
Xi Xu, and Yang Yang. Molecular Vibrational Frequencies from Analytic Hessian of Constrained Nuclear-Electronic Orbital Density Functional Theory. Vol. 154, no. 24, J. Chem. Phys., 2021, p. 244110.Part of the 2021 JCP Emerging Investigators Special Collection
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Read more DocumentXi Xu, and Yang Yang. Full-Quantum Descriptions of Molecular Systems from Constrained Nuclear–Electronic Orbital Density Functional Theory. Vol. 153, no. 7, J. Chem. Phys., 2020, p. 074106. -
Read more DocumentXi Xu, and Yang Yang. Constrained Nuclear-Electronic Orbital Density Functional Theory: Energy Surfaces With Nuclear Quantum effects. Vol. 152, no. 8, J. Chem. Phys., 2020, p. 084107. -
Read more DocumentTanner Culpitt, Yang Yang, Patrick Schneider, Fabijan Pavošević, and Sharon Hammes-Schiffer. Molecular Vibrational Frequencies With Multiple Quantum Protons Within the Nuclear-Electronic Orbital Framework. Vol. 15, no. 12, J. Chem. Theory Comput., 2019, pp. 6840-9. -
Read more DocumentTao Zhen, Yang Yang, and Sharon Hammes-Schiffer. Multicomponent Density Functional Theory: Including the Density Gradient in the Electron-Proton Correlation Functional for Hydrogen and deuterium. Vol. 151, no. 12, J. Chem. Phys., 2019, p. 124102. -
Read more DocumentTanner Culpitt, Yang Yang, Fabijan Pavošević, Zhen Tao, and Sharon Hammes-Schiffer. Enhancing the Applicability of Multicomponent Time-Dependent Density Functional theory. Vol. 150, no. 20, J. Chem. Phys., 2019, p. 201101. -
Read more DocumentYang Yang, Patrick Schneider, Tanner Culpitt, Fabijan Pavošević, and Sharon Hammes-Schiffer. Molecular Vibrational Frequencies Within the Nuclear–Electronic Orbital Framework. Vol. 10, no. 6, J. Phys. Chem. Lett., 2019, pp. 1167-72. -
Read more DocumentYang Yang, Tanner Culpitt, Zhen Tao, and Sharon Hammes-Schiffer. Stability Conditions and Local Minima in Multicomponent Hartree-Fock and Density Functional Theory. Vol. 149, no. 8, J. Chem. Phys., 2018, p. 084105. -
Read more DocumentChristopher Sutton, Yang Yang, Du Zhang, and Weitao Yang. Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems. Vol. 9, no. 14, J. Phys. Chem. Lett., 2018, pp. 4029-36. -
Read more DocumentYang Yang, Tanner Culpitt, and Sharon Hammes-Schiffer. Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies. Vol. 9, no. 7, J. Phys. Chem. Lett., 2018, pp. 1765-70. -
Read more DocumentYe Jin, Yang Yang, Du Zhang, Degao Peng, and Weitao Yang. Excitation Energies from Particle-Particle Random Phase Approximation With Accurate Optimized Effective potentials. Vol. 147, no. 13, J. Chem. Phys., 2017, p. 134105. -
Read more DocumentZehua Chen, Du Zhang, Ye Jin, Yang Yang, Neil Qiang Su, and Weitao Yang. Multireference Density Functional Theory With Generalized Auxiliary Systems for Ground and Excited States. Vol. 8, no. 18, J. Phys. Chem. Lett., 2017, pp. 4479-85. -
Read more DocumentKurt Brorsen, Yang Yang, and Sharon Hammes-Schiffer. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries. Vol. 8, no. 15, J. Phys. Chem. Lett., 2017, pp. 3488-93. -
Read more DocumentYang Yang, Kurt Brorsen, Tanner Culpitt, Michael Pak, and Sharon Hammes-Schiffer. Development of a Practical Multicomponent Density Functional for Electron-Proton Correlation to Produce Accurate Proton densities. Vol. 147, no. 11, J. Chem. Phys., 2017, p. 114113. -
Read more DocumentKurt Brorsen, Yang Yang, Michael Pak, and Sharon Hammes-Schiffer. Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?. Vol. 8, no. 9, J. Phys. Chem. Lett., 2017, pp. 2076-81. -
Read more DocumentYang Yang, Adriel Dominguez, Du Zhang, Vitalij Lutsker, Thomas A. Niehaus, Thomas Frauenheim, and Weitao Yang. Charge Transfer Excitations from Particle-Particle Random Phase Approximation: Opportunities and Challenges Arising from Two-Electron Deficient systems. Vol. 1446, no. 12, J. Chem. Phys., 2017, p. 124104. -
Read more DocumentYang Yang, Ernest Davidson, and Weitao Yang. Nature of Ground and Electronic Excited States of Higher acenes. Vol. 113, no. 35, Proc. Natl. Acad. Sci., 2016, pp. E5098-E5107. -
Read more DocumentYang Yang, Lin Shen, Du Zhang, and Weitao Yang. Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations. Vol. 7, no. 13, J. Phys. Chem. Lett., 2016, pp. 2407-11. -
Read more DocumentYang Yang, Kieron Burke, and Weitao Yang. Accurate Atomic Quantum Defects from particle–particle Random Phase approximation. Vol. 114, no. 7-8, Mol. Phys., 2016, pp. 1189-98. -
Read more DocumentYang Yang, Degao Peng, Ernest Davidson, and Weitao Yang. Singlet-Triplet Energy Gaps for Diradicals from Particle-Particle Random Phase Approximation. Vol. 119, no. 20, J. Phys. Chem. A, 2015, pp. 4923-32. -
Read more DocumentDegao Peng, Yang Yang, Peng Zhang, and Weitao Yang. Restricted Second Random Phase Approximations and Tamm-Dancoff Approximations for Electronic Excitation Energy calculations. Vol. 141, no. 21, J. Chem. Phys., 2014, p. 214102. -
Read more DocumentYang Yang, Degao Peng, Jianfeng Lu, and Weitao Yang. Excitation Energies from Particle-Particle Random Phase Approximation: Davidson Algorithm and Benchmark studies. Vol. 141, no. 12, J. Chem. Phys., 2014, p. 124104. -
Read more DocumentNeil Shenvi, Helen van Aggelen, Yang Yang, and Weitao Yang. Tensor Hypercontracted PpRPA: Reducing the Cost of the Particle-Particle Random Phase Approximation from O(r 6) to O(r 4). Vol. 141, no. 2, J. Chem. Phys., 2014, p. 024119. -
Read more DocumentDegao Peng, Helen van Aggelen, Yang Yang, and Weitao Yang. Linear-Response Time-Dependent Density-Functional Theory With Pairing fields. Vol. 140, no. 18, J. Chem. Phys., 2014, p. 18A522. -
Read more DocumentHelen van Aggelen, Yang Yang, and Weitao Yang. Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random Phase approximation. Vol. 140, no. 18, J. Chem. Phys., 2014, p. 18A511. -
Read more DocumentYang Yang, Helen van Aggelen, and Weitao Yang. Double, Rydberg and Charge Transfer Excitations from Pairing Matrix Fluctuation and Particle-Particle Random Phase approximation. Vol. 139, no. 22, J. Chem. Phys., 2013, p. 224105. -
Read more DocumentYachao Zhang, Yang Yang, and Hong Jiang. 3d–4f Magnetic Interaction With Density Functional Theory Plus U Approach: Local Coulomb Correlation and Exchange Pathways. Vol. 117, no. 49, J. Phys. Chem. A, 2013, p. 13194. -
Read more DocumentYang Yang, Helen van Aggelen, Stephan Steinmann, Degao Peng, and Weitao Yang. Benchmark Tests and Spin Adaptation for the Particle-Particle Random Phase approximation. Vol. 139, no. 17, J. Chem. Phys., 2013, p. 174110. -
Read more DocumentHelen van Aggelen, Yang Yang, and Weitao Yang. Exchange-Correlation Energy from Pairing Matrix Fluctuation and the Particle-Particle Random-Phase approximation. Vol. 88, no. 3, Phys. Rev. A, 2013, p. 030501. -
Read more DocumentNeil Shenvi, Helen van Aggelen, Yang Yang, and Weitao Yang. The Tensor Hypercontracted Parametric Reduced Density Matrix Algorithm: Coupled-Cluster Accuracy With O(r4) scaling. Vol. 139, no. 5, J. Chem. Phys., 2013, p. 054110. -
Read more DocumentJian Peng, Kuo-Chun Tang, Kaitlin McLoughlin, Yang Yang, Danika Forgach, and Roseanne J. Sension. Ultrafast Excited-State Dynamics and Photolysis in Base-Off B12 Coenzymes and Analogues: Absence of the Trans-Nitrogenous Ligand Opens a Channel for Rapid Nonradiative Decay. Vol. 114, no. 38, J. Phys. Chem. B, 2010, p. 12398.