| Year |
Citation |
Score |
| 2023 |
Pan X, Snyder R, Wang JN, Lander C, Wickizer C, Van R, Chesney A, Xue Y, Mao Y, Mei Y, Pu J, Shao Y. Training machine learning potentials for reactive systems: A Colab tutorial on basic models. Journal of Computational Chemistry. PMID 38082539 DOI: 10.1002/jcc.27269 |
0.555 |
|
| 2023 |
Pan X, Van R, Pu J, Nam K, Mao Y, Shao Y. Free Energy Profile Decomposition Analysis for QM/MM Simulations of Enzymatic Reactions. Journal of Chemical Theory and Computation. PMID 37943896 DOI: 10.1021/acs.jctc.3c00973 |
0.578 |
|
| 2023 |
Menger MFSJ, Ou Q, Shao Y, Faraji S, Subotnik JE, Cofer-Shabica DV. Nature of Hops, Coordinates, and Detailed Balance for Nonadiabatic Simulations in the Condensed Phase. The Journal of Physical Chemistry. A. 127: 8427-8436. PMID 37782887 DOI: 10.1021/acs.jpca.3c03546 |
0.608 |
|
| 2023 |
Yao S, Van R, Pan X, Park JH, Mao Y, Pu J, Mei Y, Shao Y. Machine learning based implicit solvent model for aqueous-solution alanine dipeptide molecular dynamics simulations. Rsc Advances. 13: 4565-4577. PMID 36760282 DOI: 10.1039/d2ra08180f |
0.56 |
|
| 2023 |
Athavale V, Teh HH, Shao Y, Subotnik J. Analytical gradients and derivative couplings for the TDDFT-1D method. The Journal of Chemical Physics. 157: 244110. PMID 36586994 DOI: 10.1063/5.0130404 |
0.623 |
|
| 2022 |
Satalkar V, Benassi E, Mao Y, Pan X, Ran C, Chen X, Shao Y. Computational Investigation of Substituent Effects on the Fluorescence Wavelengths of Oxyluciferin Analogs. Journal of Photochemistry and Photobiology. a, Chemistry. 431. PMID 36407037 DOI: 10.1016/j.jphotochem.2022.114018 |
0.595 |
|
| 2022 |
Pei Z, Mao Y, Shao Y, Liang W. Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles. The Journal of Chemical Physics. 157: 164110. PMID 36319412 DOI: 10.1063/5.0118205 |
0.61 |
|
| 2022 |
Cofer-Shabica DV, Menger MFSJ, Ou Q, Shao Y, Subotnik JE, Faraji S. INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations. Journal of Chemical Theory and Computation. PMID 35901266 DOI: 10.1021/acs.jctc.2c00204 |
0.616 |
|
| 2022 |
Liang W, Pei Z, Mao Y, Shao Y. Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. The Journal of Chemical Physics. 156: 210901. PMID 35676148 DOI: 10.1063/5.0088271 |
0.661 |
|
| 2022 |
Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y. Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. The Journal of Chemical Physics. 156: 124104. PMID 35364897 DOI: 10.1063/5.0082386 |
0.623 |
|
| 2021 |
Kim B, Shao Y, Pu J. Doubly Polarized QM/MM with Machine Learning Chaperone Polarizability. Journal of Chemical Theory and Computation. 17: 7682-7695. PMID 34723536 DOI: 10.1021/acs.jctc.1c00567 |
0.323 |
|
| 2021 |
Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Shao Y, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522 |
0.697 |
|
| 2021 |
Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y. Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. The Journal of Chemical Physics. 155: 064107. PMID 34391367 DOI: 10.1063/5.0057542 |
0.39 |
|
| 2021 |
Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. 23: 8936. PMID 33876053 DOI: 10.1039/d1cp90057a |
0.569 |
|
| 2021 |
Pei Z, Ou Q, Mao Y, Yang J, Lande A, Plasser F, Liang W, Shuai Z, Shao Y. Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies. The Journal of Physical Chemistry Letters. 2712-2720. PMID 33705139 DOI: 10.1021/acs.jpclett.1c00094 |
0.613 |
|
| 2020 |
Pei Z, Yang J, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations. Physical Chemistry Chemical Physics : Pccp. PMID 33216085 DOI: 10.1039/d0cp04207b |
0.619 |
|
| 2020 |
Yang J, Pei Z, Deng J, Mao Y, Wu Q, Yang Z, Wang B, Aikens CM, Liang W, Shao Y. Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations. Physical Chemistry Chemical Physics : Pccp. PMID 33170198 DOI: 10.1039/d0cp04206d |
0.602 |
|
| 2020 |
Hu W, Li P, Wang JN, Xue Y, Mo Y, Zheng J, Pan X, Shao Y, Mei Y. Accelerated Computation of Free Energy Profile at Ab Initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. III. Gaussian Smoothing on Density-of-States. Journal of Chemical Theory and Computation. PMID 32975951 DOI: 10.1021/acs.jctc.0c00794 |
0.342 |
|
| 2020 |
Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions. I. A Shared-Orbital Implementation. International Journal of Quantum Chemistry. 120. PMID 32773885 DOI: 10.1002/Qua.26123 |
0.544 |
|
| 2020 |
Chen J, Chan B, Shao Y, Ho J. How accurate are approximate quantum chemical methods at modelling solute-solvent interactions in solvated clusters? Physical Chemistry Chemical Physics : Pccp. PMID 32022044 DOI: 10.1039/C9Cp06792B |
0.382 |
|
| 2020 |
Bellonzi N, Alguire E, Fatehi S, Shao Y, Subotnik JE. TD-DFT spin-adiabats with analytic nonadiabatic derivative couplings. The Journal of Chemical Physics. 152: 044112. PMID 32007078 DOI: 10.1063/1.5126440 |
0.574 |
|
| 2019 |
Shao Y, Mei Y, Sundholm D, Kaila VRI. Benchmarking the performance of time-dependent density functional theory methods on biochromophores. Journal of Chemical Theory and Computation. PMID 31815476 DOI: 10.1021/acs.jctc.9b00823 |
0.357 |
|
| 2019 |
Li P, Liu F, Shao Y, Mei Y. Computational Insights into Endo/Exo Selectivity of Diels--Alder Reaction in Explicit Solvent at ab Initio Quantum Mechanical/Molecular Mechanical Level. The Journal of Physical Chemistry. B. PMID 31140808 DOI: 10.1021/acs.jpcb.9b01989 |
0.375 |
|
| 2019 |
Tao Y, Pei Z, Bellonzi N, Mao Y, Zou Z, Liang W, Yang Z, Shao Y. Constructing spin‐adiabatic states for the modeling of spin‐crossing reactions. I. A shared‐orbital implementation International Journal of Quantum Chemistry. 120. DOI: 10.1002/qua.26123 |
0.518 |
|
| 2018 |
Mao Y, Head-Gordon M, Shao Y. Unraveling substituent effects on frontier orbitals of conjugated molecules using an absolutely localized molecular orbital based analysis. Chemical Science. 9: 8598-8607. PMID 30568785 DOI: 10.1039/C8Sc02990C |
0.68 |
|
| 2018 |
Li P, Jia X, Pan X, Shao Y, Mei Y. Accelerated Computation of Free Energy Profile at ab initio QM/MM Accuracy via a Semi-Empirical Reference-Potential. I. Weighted Thermodynamics Perturbation. Journal of Chemical Theory and Computation. PMID 30336015 DOI: 10.1021/acs.jctc.8b00571 |
0.318 |
|
| 2017 |
Wang M, Li P, Jia X, Liu W, Shao Y, Hu W, Zheng J, Brooks BR, Mei Y. An Efficient Strategy for the Calculation of Solvation Free Energies in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical Level. Journal of Chemical Information and Modeling. PMID 28933850 DOI: 10.1021/Acs.Jcim.7B00001 |
0.468 |
|
| 2017 |
Mao Y, Shao Y, Dziedzic J, Skylaris CK, Head-Gordon T, Head-Gordon M. Performance of the AMOEBA water model in the vicinity of QM solutes: A diagnosis using energy decomposition analysis. Journal of Chemical Theory and Computation. PMID 28430427 DOI: 10.1021/Acs.Jctc.7B00089 |
0.677 |
|
| 2016 |
Dziedzic J, Mao Y, Shao Y, Ponder J, Head-Gordon T, Head-Gordon M, Skylaris CK. TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field. The Journal of Chemical Physics. 145: 124106. PMID 27782640 DOI: 10.1063/1.4962909 |
0.704 |
|
| 2016 |
Pickard FC, König G, Simmonett AC, Shao Y, Brooks BR. An efficient protocol for obtaining accurate hydration free energies using quantum chemistry and reweighting from molecular dynamics simulations. Bioorganic & Medicinal Chemistry. PMID 27667551 DOI: 10.1016/J.Bmc.2016.08.031 |
0.372 |
|
| 2016 |
König G, Pickard FC, Huang J, Simmonett AC, Tofoleanu F, Lee J, Dral PO, Prasad S, Jones M, Shao Y, Thiel W, Brooks BR. Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge. Journal of Computer-Aided Molecular Design. PMID 27577746 DOI: 10.1007/S10822-016-9936-X |
0.41 |
|
| 2016 |
Albaugh A, Boateng HA, Bradshaw RT, Demerdash ON, Dziedzic J, Mao Y, Margul DT, Swails JM, Zeng Q, Case DA, Eastman PK, Essex JW, Head-Gordon M, Pande VS, Ponder JW, ... Shao Y, et al. Advanced Potential Energy Surfaces for Molecular Simulation. The Journal of Physical Chemistry. B. PMID 27513316 DOI: 10.1021/Acs.Jpcb.6B06414 |
0.733 |
|
| 2016 |
Gurunathan PK, Acharya A, Ghosh D, Kosenkov D, Kaliman I, Shao Y, Krylov AI, Slipchenko LV. The Extension of the Effective Fragment Potential Method to Macromolecules. The Journal of Physical Chemistry. B. PMID 27314461 DOI: 10.1021/Acs.Jpcb.6B04166 |
0.601 |
|
| 2016 |
Jia X, Wang M, Shao Y, König G, Brooks BR, Zhang JZ, Mei Y. Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics. Journal of Chemical Theory and Computation. PMID 26731197 DOI: 10.1021/Acs.Jctc.5B00920 |
0.449 |
|
| 2015 |
König G, Mei Y, Pickard FC, Simmonett AC, Miller BT, Herbert JM, Woodcock HL, Brooks BR, Shao Y. Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Method. Journal of Chemical Theory and Computation. PMID 26613419 DOI: 10.1021/Acs.Jctc.5B00874 |
0.618 |
|
| 2015 |
Closser KD, Ge Q, Mao Y, Shao Y, Head-Gordon M. Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters. Journal of Chemical Theory and Computation. PMID 26609558 DOI: 10.1021/Acs.Jctc.5B00703 |
0.795 |
|
| 2015 |
Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Erratum: "Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks" [J. Chem. Phys. 141, 024102 (2014)]. The Journal of Chemical Physics. 143: 149901. PMID 26472400 DOI: 10.1063/1.4932100 |
0.782 |
|
| 2015 |
Liang YH, Shao YY, Chen HM, Lai CL, Lin ZZ, Kuo RN, Cheng AL, Yeh KH, Lai MS. Young patients with colorectal cancer have increased risk of second primary cancers. Japanese Journal of Clinical Oncology. PMID 26386042 DOI: 10.1093/jjco/hyv137 |
0.314 |
|
| 2015 |
Simmonett AC, Pickard FC, Shao Y, Cheatham TE, Brooks BR. Efficient treatment of induced dipoles. The Journal of Chemical Physics. 143: 074115. PMID 26298123 DOI: 10.1063/1.4928530 |
0.424 |
|
| 2015 |
Mei Y, Simmonett AC, Pickard FC, DiStasio RA, Brooks BR, Shao Y. Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions. The Journal of Physical Chemistry. A. 119: 5865-82. PMID 25945749 DOI: 10.1021/Acs.Jpca.5B03159 |
0.329 |
|
| 2015 |
Sodt AJ, Mei Y, König G, Tao P, Steele RP, Brooks BR, Shao Y. Multiple environment single system quantum mechanical/molecular mechanical (MESS-QM/MM) calculations. 1. Estimation of polarization energies. The Journal of Physical Chemistry. A. 119: 1511-23. PMID 25321186 DOI: 10.1021/Jp5072296 |
0.785 |
|
| 2015 |
Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696 |
0.766 |
|
| 2015 |
Shao Y, Simmonett A, Pickard F, Koenig G, Brooks B. Quantum Mechanical Molecular Mechanical Calculations using AMOEBA Force Fields Biophysical Journal. 108: 158a. DOI: 10.1016/J.Bpj.2014.11.871 |
0.375 |
|
| 2014 |
Tao P, Sodt AJ, Shao Y, König G, Brooks BR. Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics. Journal of Chemical Theory and Computation. 10: 4198-4207. PMID 25328492 DOI: 10.1021/Ct500342H |
0.664 |
|
| 2014 |
Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE. Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation. The Journal of Chemical Physics. 141: 024114. PMID 25028006 DOI: 10.1063/1.4887256 |
0.624 |
|
| 2014 |
Zuev D, Jagau TC, Bravaya KB, Epifanovsky E, Shao Y, Sundstrom E, Head-Gordon M, Krylov AI. Complex absorbing potentials within EOM-CC family of methods: theory, implementation, and benchmarks. The Journal of Chemical Physics. 141: 024102. PMID 25027994 DOI: 10.1063/1.4885056 |
0.821 |
|
| 2014 |
Alguire EC, Fatehi S, Shao Y, Subotnik JE. Analysis of localized diabatic states beyond the condon approximation for excitation energy transfer processes. The Journal of Physical Chemistry. A. 118: 11891-900. PMID 24447246 DOI: 10.1021/Jp411107K |
0.638 |
|
| 2014 |
Goldey M, DiStasio RA, Shao Y, Head-Gordon M. Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller-Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules Molecular Physics. 112: 836-843. DOI: 10.1080/00268976.2013.869363 |
0.804 |
|
| 2014 |
Ou Q, Fatehi S, Alguire E, Shao Y, Subotnik JE. Publisher's Note: “Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation” [J. Chem. Phys. 141, 024114 (2014)] The Journal of Chemical Physics. 141: 069903. DOI: 10.1063/1.4891539 |
0.574 |
|
| 2013 |
Epifanovsky E, Zuev D, Feng X, Khistyaev K, Shao Y, Krylov AI. General implementation of the resolution-of-the-identity and Cholesky representations of electron repulsion integrals within coupled-cluster and equation-of-motion methods: theory and benchmarks. The Journal of Chemical Physics. 139: 134105. PMID 24116550 DOI: 10.1063/1.4820484 |
0.727 |
|
| 2013 |
Huang Y, Shao Y, Beran GJ. Accelerating MP2C dispersion corrections for dimers and molecular crystals. The Journal of Chemical Physics. 138: 224112. PMID 23781788 DOI: 10.1063/1.4809981 |
0.767 |
|
| 2013 |
Back S, Schmidt JA, Ji H, Heo J, Shao Y, Jung Y. On the structure of Si(100) surface: importance of higher order correlations for buckled dimer. The Journal of Chemical Physics. 138: 204709. PMID 23742502 DOI: 10.1063/1.4807334 |
0.608 |
|
| 2013 |
Ji H, Shao Y, Goddard WA, Jung Y. Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Compelexes. Journal of Chemical Theory and Computation. 9: 1971-1976. PMID 23671408 DOI: 10.1021/Ct400050D |
0.602 |
|
| 2013 |
Ghosh D, Kosenkov D, Vanovschi V, Flick J, Kaliman I, Shao Y, Gilbert AT, Krylov AI, Slipchenko LV. Effective fragment potential method in Q-CHEM: a guide for users and developers. Journal of Computational Chemistry. 34: 1060-70. PMID 23319180 DOI: 10.1002/Jcc.23223 |
0.628 |
|
| 2012 |
Tao P, Hodoš?ek M, Larkin JD, Shao Y, Brooks BR. Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints. Journal of Chemical Theory and Computation. 8: 5035-5051. PMID 23526888 DOI: 10.1021/Ct3006248 |
0.384 |
|
| 2012 |
Zhang S, Qu Z, Tao P, Brooks B, Shao Y, Chen X, Liu C. A Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 116: 12434-12442. PMID 22754601 DOI: 10.1021/Jp3027447 |
0.425 |
|
| 2012 |
Bernard YA, Shao Y, Krylov AI. General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks. The Journal of Chemical Physics. 136: 204103. PMID 22667536 DOI: 10.1063/1.4714499 |
0.61 |
|
| 2012 |
Liu X, Fatehi S, Shao Y, Veldkamp BS, Subotnik JE. Communication: Adjusting charge transfer state energies for configuration interaction singles: without any parameterization and with minimal cost. The Journal of Chemical Physics. 136: 161101. PMID 22559462 DOI: 10.1063/1.4705757 |
0.625 |
|
| 2012 |
Chang CM, Shao Y, Kong J. Ewald mesh method for quantum mechanical calculations. The Journal of Chemical Physics. 136: 114112. PMID 22443753 DOI: 10.1063/1.3694829 |
0.362 |
|
| 2012 |
Proynov E, Liu F, Shao Y, Kong J. Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation. The Journal of Chemical Physics. 136: 034102. PMID 22280739 DOI: 10.1063/1.3676726 |
0.391 |
|
| 2011 |
Ghysels A, Woodcock HL, Larkin JD, Miller BT, Shao Y, Kong J, Neck DV, Speybroeck VV, Waroquier M, Brooks BR. Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian. Journal of Chemical Theory and Computation. 7: 496-514. PMID 26596169 DOI: 10.1021/Ct100473F |
0.389 |
|
| 2011 |
Fatehi S, Alguire E, Shao Y, Subotnik JE. Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance. The Journal of Chemical Physics. 135: 234105. PMID 22191862 DOI: 10.1063/1.3665031 |
0.665 |
|
| 2010 |
Olivares-Amaya R, Watson MA, Edgar RG, Vogt L, Shao Y, Aspuru-Guzik A. Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library. Journal of Chemical Theory and Computation. 6: 135-44. PMID 26614326 DOI: 10.1021/Ct900543Q |
0.596 |
|
| 2010 |
Proynov E, Shao Y, Kong J. Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method. Chemical Physics Letters. 493: 381-385. PMID 20640046 DOI: 10.1016/J.Cplett.2010.05.029 |
0.472 |
|
| 2010 |
Liu F, Gan Z, Shao Y, Hsu CP, Dreuw A, Head-Gordon M, Miller BT, Brooks BR, Yu JG, Furlani TR, Kong J. A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation Molecular Physics. 108: 2791-2800. DOI: 10.1080/00268976.2010.526642 |
0.779 |
|
| 2008 |
Woodcock HL, Zheng W, Ghysels A, Shao Y, Kong J, Brooks BR. Vibrational subsystem analysis: A method for probing free energies and correlations in the harmonic limit. The Journal of Chemical Physics. 129: 214109. PMID 19063546 DOI: 10.1063/1.3013558 |
0.449 |
|
| 2008 |
Vogt L, Olivares-Amaya R, Kermes S, Shao Y, Amador-Bedolla C, Aspuru-Guzik A. Accelerating resolution-of-the-identity second-order Møller-Plesset quantum chemistry calculations with graphical processing units. The Journal of Physical Chemistry. A. 112: 2049-57. PMID 18229900 DOI: 10.1021/Jp0776762 |
0.631 |
|
| 2007 |
Lochan RC, Shao Y, Head-Gordon M. Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller-Plesset Perturbation Theory. Journal of Chemical Theory and Computation. 3: 988-1003. PMID 26627418 DOI: 10.1021/Ct600292H |
0.806 |
|
| 2007 |
Jung Y, Shao Y, Head-Gordon M. Fast evaluation of scaled opposite spin second-order Møller-Plesset correlation energies using auxiliary basis expansions and exploiting sparsity. Journal of Computational Chemistry. 28: 1953-64. PMID 17447248 DOI: 10.1002/Jcc.20590 |
0.663 |
|
| 2007 |
Shao Y, Kong J. YinYang atom: a simple combined ab initio quantum mechanical molecular mechanical model. The Journal of Physical Chemistry. A. 111: 3661-71. PMID 17429951 DOI: 10.1021/Jp067307Q |
0.384 |
|
| 2007 |
Distasio RA, Steele RP, Rhee YM, Shao Y, Head-Gordon M. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis. Journal of Computational Chemistry. 28: 839-56. PMID 17219361 DOI: 10.1002/Jcc.20604 |
0.805 |
|
| 2006 |
Steele RP, Shao Y, DiStasio RA, Head-Gordon M. Dual-basis analytic gradients. 1. Self-consistent field theory. The Journal of Physical Chemistry. A. 110: 13915-22. PMID 17181351 DOI: 10.1021/Jp065444H |
0.73 |
|
| 2006 |
Steele RP, DiStasio RA, Shao Y, Kong J, Head-Gordon M. Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations. The Journal of Chemical Physics. 125: 074108. PMID 16942323 DOI: 10.1063/1.2234371 |
0.763 |
|
| 2006 |
Shao Y, Molnar LF, Jung Y, Kussmann J, Ochsenfeld C, Brown ST, Gilbert AT, Slipchenko LV, Levchenko SV, O'Neill DP, DiStasio RA, Lochan RC, Wang T, Beran GJ, Besley NA, et al. Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics : Pccp. 8: 3172-91. PMID 16902710 DOI: 10.1039/B517914A |
0.751 |
|
| 2006 |
Freindorf M, Shao Y, Brown ST, Kong J, Furlani TR. A combined density functional theory and molecular mechanics (QM/MM) study of FeCO vibrations in carbonmonoxy myoglobin Chemical Physics Letters. 419: 563-566. DOI: 10.1016/J.Cplett.2005.11.111 |
0.334 |
|
| 2006 |
Kong J, Brown ST, Fusti-Monlar L, Shao Y. Fast density-functional-theory calculation with Q-Chem program 2006 Nsti Nanotechnology Conference and Trade Show - Nsti Nanotech 2006 Technical Proceedings. 2: 317-320. |
0.318 |
|
| 2005 |
Freindorf M, Shao Y, Furlani TR, Kong J. Lennard-Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential. Journal of Computational Chemistry. 26: 1270-8. PMID 15965971 DOI: 10.1002/Jcc.20264 |
0.403 |
|
| 2005 |
Maslen PE, Dutoi AD, Lee MS, Shao Y, Head-Gordon M. Accurate local approximations to the triples correlation energy: Formulation, implementation and tests of 5th-order scaling models Molecular Physics. 103: 425-437. DOI: 10.1080/00268970412331319227 |
0.762 |
|
| 2004 |
Subotnik JE, Shao Y, Liang W, Head-Gordon M. An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals. The Journal of Chemical Physics. 121: 9220-9. PMID 15538842 DOI: 10.1063/1.1790971 |
0.697 |
|
| 2004 |
Cristian AMC, Shao Y, Krylov AI. Bonding patterns in benzene triradicals from structural, spectroscopic, and thermochemical perspectives Journal of Physical Chemistry A. 108: 6581-6588. DOI: 10.1021/Jp049007J |
0.542 |
|
| 2004 |
Liang W, Baer R, Saravanan C, Shao Y, Bell AT, Head-Gordon M. Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials Journal of Computational Physics. 194: 575-587. DOI: 10.1016/J.Jcp.2003.08.027 |
0.632 |
|
| 2004 |
You ZQ, Shao Y, Hsu CP. Calculating electron transfer couplings by the Spin-Flip approach: Energy splitting and dynamical correlation effects Chemical Physics Letters. 390: 116-123. DOI: 10.1016/J.Cplett.2004.03.142 |
0.688 |
|
| 2003 |
Saravanan C, Shao Y, Baer R, Ross PN, Head-Gordon M. Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks. Journal of Computational Chemistry. 24: 618-22. PMID 12632476 DOI: 10.1002/Jcc.10224 |
0.66 |
|
| 2003 |
Head-Gordon M, Shao Y, Saravanan C, White CA. Curvy steps for density matrix based energy minimization: Tensor formulation and toy applications Molecular Physics. 101: 37-43. DOI: 10.1080/00268970210158722 |
0.425 |
|
| 2003 |
Jung Y, Shao Y, Gordon MS, Doren DJ, Head-Gordon M. Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations Journal of Chemical Physics. 119: 10917-10923. DOI: 10.1063/1.1620994 |
0.664 |
|
| 2003 |
Liang WZ, Saravanan C, Shao Y, Baer R, Bell AT, Head-Gordon M. Improved Fermi operator expansion methods for fast electronic structure calculations Journal of Chemical Physics. 119: 4117-4125. DOI: 10.1063/1.1590632 |
0.636 |
|
| 2003 |
Shao Y, Saravanan C, Head-Gordon M, White CA. Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations Journal of Chemical Physics. 118: 6144-6151. DOI: 10.1063/1.1558476 |
0.562 |
|
| 2003 |
Shao Y, Head-Gordon M, Krylov AI. The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals Journal of Chemical Physics. 118: 4807-4818. DOI: 10.1063/1.1545679 |
0.663 |
|
| 2002 |
Liang W, Shao Y, Ochsenfeld C, Bell AT, Head-Gordon M. Fast evaluation of a linear number of local exchange matrices Chemical Physics Letters. 358: 43-50. DOI: 10.1016/S0009-2614(02)00559-6 |
0.644 |
|
| 2001 |
Shao Y, White CA, Head-Gordon M. Efficient evaluation of the Coulomb force in density-functional theory calculations Journal of Chemical Physics. 114: 6572-6577. DOI: 10.1063/1.1357441 |
0.566 |
|
| 2000 |
Shao Y, Head-Gordon M. An improved J matrix engine for density functional theory calculations Chemical Physics Letters. 323: 425-433. DOI: 10.1016/S0009-2614(00)00524-8 |
0.547 |
|
| 2000 |
Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Shao Y, et al. Q-Chem 2.0: a high-performance ab initio electronic structure program package Journal of Computational Chemistry. 21: 1532-1548. DOI: 10.1002/1096-987X(200012)21:16<1532::Aid-Jcc10>3.0.Co;2-W |
0.817 |
|
| 2000 |
Kong J, White CA, Krylov AI, Sherrill D, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, ... ... Shao Y, et al. Q-Chem 2.0: A High-Performance Ab Initio Electronic Structure Program Package Journal of Computational Chemistry. 21: 1532-1548. |
0.773 |
|
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