| Year |
Citation |
Score |
| 2024 |
Xu X, Liu S, Chen J, Zhang DH. High vibrational excitation of the reagent transforms the late-barrier H + HOD reaction into an early-barrier reaction. The Journal of Chemical Physics. 160. PMID 38265082 DOI: 10.1063/5.0187094 |
0.374 |
|
| 2023 |
Bi S, Wang S, Zhang IY, Xu X. Improving XYG3-type doubly hybrid approximation using self-interaction corrected SCAN density and orbitals via the PZ-SIC framework: The xDH@SCAN(SIC) approach. The Journal of Chemical Physics. 159. PMID 38099549 DOI: 10.1063/5.0174040 |
0.724 |
|
| 2023 |
Chen J, Wang F, Xu X. A global 2A″ state potential energy surface for the Al (2P) + O2 (Σg-3) → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3. The Journal of Chemical Physics. 159. PMID 38078525 DOI: 10.1063/5.0176798 |
0.318 |
|
| 2023 |
Xu X, Chen J, Liu S, Zhang DH. Differential Cross Sections for the H + HS → H + SH Reaction: A Full-Dimensional State-to-State Quantum Dynamics Study. The Journal of Physical Chemistry. A. PMID 37921345 DOI: 10.1021/acs.jpca.3c05844 |
0.351 |
|
| 2023 |
Duan S, Xu X. Accurate Simulations of Scanning Tunneling Microscope: Both Tip and Substrate States Matter. The Journal of Physical Chemistry Letters. 6726-6735. PMID 37470339 DOI: 10.1021/acs.jpclett.3c01603 |
0.654 |
|
| 2023 |
Fang Y, Hu R, Ye JY, Qu H, Zhou ZY, Duan S, Tian ZQ, Xu X. Revealing the interfacial water structure on a -nitrobenzoic acid specifically adsorbed Au(111) surface. Chemical Science. 14: 4905-4912. PMID 37181786 DOI: 10.1039/d3sc00473b |
0.731 |
|
| 2023 |
Li X, Niu K, Duan S, Tang Y, Hao Z, Xu Z, Ge H, Rosen J, Björk J, Zhang H, Xu X, Chi L. Pyridinic Nitrogen Modification for Selective Acetylenic Homocoupling on Au(111). Journal of the American Chemical Society. PMID 36794794 DOI: 10.1021/jacs.2c11799 |
0.671 |
|
| 2022 |
Duan S, Tian G, Xu X. A General Framework of Scanning Tunneling Microscopy Based on Bardeen's Approximation for Isolated Molecules. Jacs Au. 3: 86-92. PMID 36711086 DOI: 10.1021/jacsau.2c00627 |
0.66 |
|
| 2022 |
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Xu X, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a |
0.458 |
|
| 2022 |
Xu X, Chen J, Lu X, Fang W, Liu S, Zhang DH. Strong non-Arrhenius behavior at low temperatures in the OH + HCl → HO + Cl reaction due to resonance induced quantum tunneling. Chemical Science. 13: 7955-7961. PMID 35865883 DOI: 10.1039/d2sc01958b |
0.363 |
|
| 2022 |
Lu X, Li L, Zhang X, Fu B, Xu X, Zhang DH. Dynamical Effects of S2 Reactivity Suppression by Microsolvation: Dynamics Simulations of the F(HO) + CHI Reaction on a 21-Dimensional Potential Energy Surface. The Journal of Physical Chemistry Letters. 5253-5259. PMID 35674277 DOI: 10.1021/acs.jpclett.2c01323 |
0.3 |
|
| 2021 |
Gu Y, Xu X. Symmetry Dilemma of Doubly Hybrid Density Functionals for Equilibrium Molecular Property Calculations. Journal of Chemical Theory and Computation. PMID 34839668 DOI: 10.1021/acs.jctc.1c00990 |
0.334 |
|
| 2021 |
Wang Y, Li Y, Chen J, Zhang IY, Xu X. Doubly Hybrid Functionals Close to Chemical Accuracy for Both Finite and Extended Systems: Implementation and Test of XYG3 and XYGJ-OS. Jacs Au. 1: 543-549. PMID 34467317 DOI: 10.1021/jacsau.1c00011 |
0.728 |
|
| 2021 |
Shang C, Chen J, Xu X, Liu S, Li L, Duo L, Zhang DH. Quantum Wave Packet Study of the H + Br → HBr + Br Reaction on a New Ab Initio Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 34383502 DOI: 10.1021/acs.jpca.1c05867 |
0.434 |
|
| 2021 |
Su NQ, Xu X. Perturbation theory made efficient and effective for predictions of ionization potential and electron affinity. The Journal of Chemical Physics. 154: 174101. PMID 34241082 DOI: 10.1063/5.0047956 |
0.715 |
|
| 2021 |
Zhang X, Chen J, Xu X, Liu S, Zhang DH. A neural network potential energy surface for the F + HO ↔ HF + OH reaction and quantum dynamics study of the isotopic effect. Physical Chemistry Chemical Physics : Pccp. 23: 8809-8816. PMID 33876040 DOI: 10.1039/d1cp00641j |
0.406 |
|
| 2021 |
Zhang IY, Xu X. Exploring the Limits of the XYG3-Type Doubly Hybrid Approximations for the Main-Group Chemistry: The xDH@B3LYP Model. The Journal of Physical Chemistry Letters. 2638-2644. PMID 33689361 DOI: 10.1021/acs.jpclett.1c00360 |
0.715 |
|
| 2020 |
Li S, Duan S, Zha Z, Pan J, Sun L, Liu M, Deng K, Xu X, Qiu X. Structural Phase Transitions of Molecular Self-Assembly Driven by Non-Bonded Metal Adatoms. Acs Nano. PMID 32396329 DOI: 10.1021/acsnano.0c02995 |
0.687 |
|
| 2020 |
Wu J, Shen L, Duan S, Chen ZN, Zheng Q, Liu Y, Sun Z, Clark JH, Xu X, Tu T. Selective Catalytic Dehydrogenative Oxidation of Bio-polyols to Lactic Acid. Angewandte Chemie (International Ed. in English). PMID 32385924 DOI: 10.1002/Anie.202004174 |
0.644 |
|
| 2020 |
Duan S, Zhang IY, Xie Z, Xu X. Identification of Water Hexamer on Cu(111) Surfaces. Journal of the American Chemical Society. PMID 32227941 DOI: 10.1021/jacs.0c01549 |
0.769 |
|
| 2019 |
Su NQ, Xu X. Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory. The Journal of Physical Chemistry Letters. PMID 31059262 DOI: 10.1021/acs.jpclett.9b01052 |
0.721 |
|
| 2019 |
Zhang IY, Xu X. Simultaneous Attenuation of Both Self-Interaction Error and Nondynamic Correlation Error in Density Functional Theory: A Spin-Pair Distinctive Adiabatic-Connection Approximation. The Journal of Physical Chemistry Letters. PMID 31046289 DOI: 10.1021/acs.jpclett.9b00946 |
0.706 |
|
| 2018 |
Xu X, Chen J, Liu S, Zhang DH. An ab initio-based global potential energy surface for the SH system and full-dimensional state-to-state quantum dynamics study for the H + HS → H S + H reaction. Journal of Computational Chemistry. PMID 30593713 DOI: 10.1002/Jcc.25746 |
0.398 |
|
| 2018 |
Zhang IY, Wu J, Xu X. Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals. Journal of Computational Chemistry. PMID 30379331 DOI: 10.1002/jcc.25726 |
0.725 |
|
| 2018 |
Chen ZN, Fu G, Zhang IY, Xu X. Understanding the Nonplanarity in Aromatic Metallabenzenes: A σ-Control Mechanism. Inorganic Chemistry. PMID 30024149 DOI: 10.1021/acs.inorgchem.8b01213 |
0.699 |
|
| 2018 |
Li F, Dong C, Chen J, Liu J, Wang F, Xu X. The harpooning mechanism as evidenced in the oxidation reaction of the Al atom. Chemical Science. 9: 488-494. PMID 29619204 DOI: 10.1039/C7Sc03314A |
0.302 |
|
| 2018 |
Chen J, Xu X, Liu S, Zhang DH. A neural network potential energy surface for the F + CHreaction including multiple channels based on coupled cluster theory. Physical Chemistry Chemical Physics : Pccp. PMID 29564426 DOI: 10.1039/C7Cp08365C |
0.408 |
|
| 2018 |
Su NQ, Zhu Z, Xu X. Doubly hybrid density functionals that correctly describe both density and energy for atoms. Proceedings of the National Academy of Sciences of the United States of America. PMID 29444857 DOI: 10.1073/pnas.1713047115 |
0.713 |
|
| 2017 |
Chen J, Su NQ, Xu X, Zhang DH. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. Journal of Computational Chemistry. PMID 28786211 DOI: 10.1002/Jcc.24886 |
0.748 |
|
| 2017 |
Su NQ, Xu X. Development of New Density Functional Approximations. Annual Review of Physical Chemistry. PMID 28226221 DOI: 10.1146/annurev-physchem-052516-044835 |
0.713 |
|
| 2017 |
Su NQ, Pernot P, Xu X, Savin A. When does a functional correctly describe both the structure and the energy of the transition state? Journal of Molecular Modeling. 23: 65. PMID 28185112 DOI: 10.1007/S00894-017-3229-8 |
0.687 |
|
| 2016 |
Su NQ, Xu X. Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals. Chemical Communications (Cambridge, England). PMID 27709155 DOI: 10.1039/c6cc04886b |
0.732 |
|
| 2016 |
Su NQ, Xu X. Second-order perturbation theory for fractional occupation systems: Applications to ionization potential and electron affinity calculations. Journal of Chemical Theory and Computation. PMID 27010405 DOI: 10.1021/acs.jctc.6b00197 |
0.692 |
|
| 2016 |
Bremond E, Savarese M, Su NQ, Pérez-Jiménez ÁJ, Xu X, Sancho-García JC, Adamo C. Benchmarking Density-Functionals on Structural Parameters of Small/Medium-Sized Organic Molecules. Journal of Chemical Theory and Computation. PMID 26730741 DOI: 10.1021/acs.jctc.5b01144 |
0.71 |
|
| 2015 |
Wykes M, Su NQ, Xu X, Adamo C, Sancho-García JC. Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods. Journal of Chemical Theory and Computation. 11: 832-838. PMID 26579607 DOI: 10.1021/ct500986b |
0.724 |
|
| 2015 |
Jin Y, Su NQ, Xu X, Hu H. Self-consistent field for fragmented quantum mechanical model of large molecular systems. Journal of Computational Chemistry. PMID 26575414 DOI: 10.1002/jcc.24252 |
0.675 |
|
| 2015 |
Su NQ, Xu X. Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations. Journal of Chemical Theory and Computation. 11: 4677-88. PMID 26574258 DOI: 10.1021/acs.jctc.5b00591 |
0.677 |
|
| 2015 |
Gong ZY, Duan S, Tian G, Jiang J, Xu X, Luo Y. Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations. Physical Chemistry Chemical Physics : Pccp. 17: 12698-707. PMID 25903989 DOI: 10.1039/C5Cp01378J |
0.691 |
|
| 2015 |
Su NQ, Chen J, Sun Z, Zhang DH, Xu X. H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionals. The Journal of Chemical Physics. 142: 084107. PMID 25725712 DOI: 10.1063/1.4913196 |
0.742 |
|
| 2015 |
Su NQ, Xu X. Construction of a parameter-free doubly hybrid density functional from adiabatic connection. The Journal of Chemical Physics. 140: 18A512. PMID 24832320 DOI: 10.1063/1.4866457 |
0.718 |
|
| 2014 |
Su NQ, Xu X. Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionals. The Journal of Physical Chemistry. A. 119: 1590-9. PMID 25291433 DOI: 10.1021/jp507711t |
0.721 |
|
| 2014 |
Su NQ, Yang W, Mori-Sánchez P, Xu X. Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals. The Journal of Physical Chemistry. A. 118: 9201-11. PMID 24844969 DOI: 10.1021/Jp5029992 |
0.743 |
|
| 2014 |
Su NQ, Adamo C, Xu X. A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0. The Journal of Chemical Physics. 139: 174106. PMID 24206286 DOI: 10.1063/1.4827024 |
0.716 |
|
| 2014 |
Duan S, Xu X, Luo Y, Hermansson K, Tian ZQ. Thermal effects on electronic properties of CO/Pt(111) in water. Physical Chemistry Chemical Physics : Pccp. 15: 13619-27. PMID 23835901 DOI: 10.1039/C3Cp51545A |
0.753 |
|
| 2013 |
Zhang IY, Xu X. Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional. The Journal of Physical Chemistry Letters. 4: 1669-75. PMID 26282977 DOI: 10.1021/jz400695u |
0.718 |
|
| 2013 |
Shen T, Su NQ, Wu A, Xu X. Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method. Journal of Computational Chemistry. 35: 467-78. PMID 24375394 DOI: 10.1002/jcc.23516 |
0.678 |
|
| 2013 |
Chen J, Xu X, Xu X, Zhang DH. Communication: an accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks. The Journal of Chemical Physics. 138: 221104. PMID 23781775 DOI: 10.1063/1.4811109 |
0.416 |
|
| 2013 |
Su NQ, Zhang IY, Xu X. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. Journal of Computational Chemistry. 34: 1759-74. PMID 23681975 DOI: 10.1002/jcc.23312 |
0.807 |
|
| 2013 |
Rao L, Zhang IY, Guo W, Feng L, Meggers E, Xu X. Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitors. Journal of Computational Chemistry. 34: 1636-46. PMID 23681957 DOI: 10.1002/jcc.23303 |
0.696 |
|
| 2013 |
Chen J, Xu X, Xu X, Zhang DH. A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks. The Journal of Chemical Physics. 138: 154301. PMID 23614417 DOI: 10.1063/1.4801658 |
0.419 |
|
| 2013 |
Sun M, Zhang IY, Wu A, Xu X. Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit. The Journal of Chemical Physics. 138: 124113. PMID 23556715 DOI: 10.1063/1.4796485 |
0.675 |
|
| 2013 |
Duan S, Ji YF, Fang PP, Chen YX, Xu X, Luo Y, Tian ZQ. Density functional theory study on the adsorption and decomposition of the formic acid catalyzed by highly active mushroom-like Au@Pd@Pt tri-metallic nanoparticles. Physical Chemistry Chemical Physics : Pccp. 15: 4625-33. PMID 23423429 DOI: 10.1039/C3Cp44053B |
0.721 |
|
| 2012 |
Liu S, Xiao C, Wang T, Chen J, Yang T, Xu X, Zhang DH, Yang X. The dynamics of the D2 + OH --> HOD + D reaction: a combined theoretical and experimental study. Faraday Discussions. 157: 101-11; discussion 1. PMID 23230766 DOI: 10.1039/C2Fd20018J |
0.393 |
|
| 2012 |
Guo W, Wu A, Zhang IY, Xu X. XO: an extended ONIOM method for accurate and efficient modeling of large systems. Journal of Computational Chemistry. 33: 2142-60. PMID 22764057 DOI: 10.1002/jcc.23051 |
0.703 |
|
| 2012 |
Zhang IY, Xu X. XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures. Physical Chemistry Chemical Physics : Pccp. 14: 12554-70. PMID 22678131 DOI: 10.1039/c2cp40904f |
0.701 |
|
| 2012 |
Zhang IY, Su NQ, Brémond ÉA, Adamo C, Xu X. Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0. The Journal of Chemical Physics. 136: 174103. PMID 22583206 DOI: 10.1063/1.3703893 |
0.801 |
|
| 2012 |
Ding SY, Liu BJ, Jiang QN, Wu DY, Ren B, Xu X, Tian ZQ. Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems. Chemical Communications (Cambridge, England). 48: 4962-4. PMID 22506270 DOI: 10.1039/c2cc31441j |
0.682 |
|
| 2012 |
Liu S, Xu X, Zhang DH. Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: application to the HD + OH → H2O + D reaction. The Journal of Chemical Physics. 136: 144302. PMID 22502513 DOI: 10.1063/1.3701266 |
0.311 |
|
| 2012 |
Zhang IY, Xu X. Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesis. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 1486-94. PMID 22416046 DOI: 10.1002/cphc.201100909 |
0.674 |
|
| 2011 |
Zhang IY, Xu X, Jung Y, Goddard WA. A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz. Proceedings of the National Academy of Sciences of the United States of America. 108: 19896-900. PMID 22114187 DOI: 10.1073/Pnas.1115123108 |
0.752 |
|
| 2011 |
Liu S, Xu X, Zhang DH. Communication: state-to-state quantum dynamics study of the OH + CO → H + CO2 reaction in full dimensions (J = 0). The Journal of Chemical Physics. 135: 141108. PMID 22010691 DOI: 10.1063/1.3653787 |
0.303 |
|
| 2011 |
Liu G, Wu J, Zhang IY, Chen ZN, Li YW, Xu X. Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals. The Journal of Physical Chemistry. A. 115: 13628-41. PMID 22004121 DOI: 10.1021/jp207641g |
0.711 |
|
| 2011 |
Duan S, Xu X, Luo Y, Tian ZQ. Molecular polarization bridging physical and chemical enhancements in surface enhanced Raman scattering. Chemical Communications (Cambridge, England). 47: 11438-40. PMID 21935542 DOI: 10.1039/C1Cc14962H |
0.74 |
|
| 2011 |
Xiao C, Xu X, Liu S, Wang T, Dong W, Yang T, Sun Z, Dai D, Xu X, Zhang DH, Yang X. Experimental and theoretical differential cross sections for a four-atom reaction: HD + OH → H₂O + D. Science (New York, N.Y.). 333: 440-2. PMID 21778397 DOI: 10.1126/Science.1205770 |
0.308 |
|
| 2011 |
Liu Z, Ding SY, Chen ZB, Wang X, Tian JH, Anema JR, Zhou XS, Wu DY, Mao BW, Xu X, Ren B, Tian ZQ. Revealing the molecular structure of single-molecule junctions in different conductance states by fishing-mode tip-enhanced Raman spectroscopy. Nature Communications. 2: 305. PMID 21556059 DOI: 10.1038/ncomms1310 |
0.702 |
|
| 2011 |
Zhang IY, Wu J, Luo Y, Xu X. Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional. Journal of Computational Chemistry. 32: 1824-38. PMID 21455960 DOI: 10.1002/Jcc.21764 |
0.726 |
|
| 2011 |
Duan S, Fang PP, Fan FR, Broadwell I, Yang FZ, Wu DY, Ren B, Amatore C, Luo Y, Xu X, Tian ZQ. A density functional theory approach to mushroom-like platinum clusters on palladium-shell over Au core nanoparticles for high electrocatalytic activity. Physical Chemistry Chemical Physics : Pccp. 13: 5441-9. PMID 21350738 DOI: 10.1039/C1Cp20096H |
0.771 |
|
| 2011 |
Zhang IY, Luo Y, Xu X. Basis set dependence of the doubly hybrid XYG3 functional. The Journal of Chemical Physics. 133: 104105. PMID 20849162 DOI: 10.1063/1.3488649 |
0.691 |
|
| 2010 |
Zhang IY, Wu J, Luo Y, Xu X. Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH). Journal of Chemical Theory and Computation. 6: 1462-9. PMID 26615683 DOI: 10.1021/Ct100010D |
0.688 |
|
| 2010 |
Zhang IY, Luo Y, Xu X. XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method. The Journal of Chemical Physics. 132: 194105. PMID 20499949 DOI: 10.1063/1.3424845 |
0.717 |
|
| 2010 |
Li JF, Huang YF, Duan S, Pang R, Wu DY, Ren B, Xu X, Tian ZQ. SERS and DFT study of water on metal cathodes of silver, gold and platinum nanoparticles. Physical Chemistry Chemical Physics : Pccp. 12: 2493-502. PMID 20449364 DOI: 10.1039/b919266b |
0.786 |
|
| 2010 |
Zhang IY, Wu J, Xu X. Extending the reliability and applicability of B3LYP. Chemical Communications (Cambridge, England). 46: 3057-70. PMID 20372746 DOI: 10.1039/c000677g |
0.723 |
|
| 2010 |
Wu DY, Zheng JZ, Ren B, Xu X, Tian ZQ. [A theoretical study of the influence of interaction between transition metal atoms and carbon monoxide on infrared and Raman intensities of the C--O stretching vibration]. Guang Pu Xue Yu Guang Pu Fen Xi = Guang Pu. 25: 365-8. PMID 16013307 |
0.68 |
|
| 2009 |
Zhang Y, Xu X, Goddard WA. Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics. Proceedings of the National Academy of Sciences of the United States of America. 106: 4963-8. PMID 19276116 DOI: 10.1073/Pnas.0901093106 |
0.467 |
|
| 2008 |
Fu B, Xu X, Zhang DH. A hierarchical construction scheme for accurate potential energy surface generation: an application to the F+H2 reaction. The Journal of Chemical Physics. 129: 011103. PMID 18624461 DOI: 10.1063/1.2955729 |
0.371 |
|
| 2008 |
Wu DY, Duan S, Liu XM, Xu YC, Jiang YX, Ren B, Xu X, Lin SH, Tian ZQ. Theoretical study of binding interactions and vibrational Raman spectra of water in hydrogen-bonded anionic complexes: (H2O)n- (n = 2 and 3), H2O...X- (X = F, Cl, Br, and I), and H2O...M- (M = Cu, Ag, and Au). The Journal of Physical Chemistry. A. 112: 1313-21. PMID 18215023 DOI: 10.1021/jp0722105 |
0.779 |
|
| 2006 |
Xu X, Goddard WA. The extended Perdew-Burke-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems. The Journal of Chemical Physics. 121: 4068-82. PMID 15332952 DOI: 10.1063/1.1771632 |
0.495 |
|
| 2005 |
Xu X, Zhang Q, Muller RP, Goddard WA. An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems. The Journal of Chemical Physics. 122: 14105. PMID 15638640 DOI: 10.1063/1.1812257 |
0.49 |
|
| 2004 |
Deng WQ, Xu X, Goddard WA. New alkali doped pillared carbon materials designed to achieve practical reversible hydrogen storage for transportation. Physical Review Letters. 92: 166103. PMID 15169245 DOI: 10.1103/Physrevlett.92.166103 |
0.311 |
|
| 2004 |
Xu X, Goddard WA. From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proceedings of the National Academy of Sciences of the United States of America. 101: 2673-7. PMID 14981235 DOI: 10.1073/Pnas.0308730100 |
0.491 |
|
| 2004 |
Lu X, Tian F, Xu X, Wang N, Zhang Q. A theoretical exploration of the 1,3-dipolar cycloadditions onto the sidewalls of (n,n) armchair single-wall carbon nanotubes. Journal of the American Chemical Society. 125: 10459-64. PMID 12926971 DOI: 10.1021/JA034662A |
0.708 |
|
| 2002 |
Xu X, Muller RP, Goddard WA. The gas phase reaction of singlet dioxygen with water: a water-catalyzed mechanism. Proceedings of the National Academy of Sciences of the United States of America. 99: 3376-81. PMID 11891316 DOI: 10.1073/Pnas.052710099 |
0.309 |
|
| 2002 |
Datta D, Vaidehi N, Xu X, Goddard WA. Mechanism for antibody catalysis of the oxidation of water by singlet dioxygen. Proceedings of the National Academy of Sciences of the United States of America. 99: 2636-41. PMID 11880618 DOI: 10.1073/Pnas.052709399 |
0.33 |
|
| 2002 |
Lu X, Xu X, Wang N, Zhang Q. A DFT study of the 1,3-dipolar cycloadditions on the C(100)-2 x 1 surface. The Journal of Organic Chemistry. 67: 515-20. PMID 11798325 DOI: 10.1021/JO016114Q |
0.717 |
|
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