Format
Sort by
Items per page

Send to

Choose Destination

Search results

Items: 29

1.
2.

Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.

Zhang IY, Wu J, Xu X.

J Comput Chem. 2019 Apr 15;40(10):1113-1122. doi: 10.1002/jcc.25726. Epub 2018 Oct 31.

PMID:
30379331
3.

S100B suppression alters polarization of infiltrating myeloid-derived cells in gliomas and inhibits tumor growth.

Gao H, Zhang IY, Zhang L, Song Y, Liu S, Ren H, Liu H, Zhou H, Su Y, Yang Y, Badie B.

Cancer Lett. 2018 Dec 28;439:91-100. doi: 10.1016/j.canlet.2018.07.034. Epub 2018 Aug 2.

4.

Understanding the Nonplanarity in Aromatic Metallabenzenes: A σ-Control Mechanism.

Chen ZN, Fu G, Zhang IY, Xu X.

Inorg Chem. 2018 Aug 6;57(15):9205-9214. doi: 10.1021/acs.inorgchem.8b01213. Epub 2018 Jul 19.

PMID:
30024149
5.

Experimentally quantifying anion polarizability at the air/water interface.

Tong Y, Zhang IY, Campen RK.

Nat Commun. 2018 Apr 3;9(1):1313. doi: 10.1038/s41467-018-03598-x.

6.

Understanding band gaps of solids in generalized Kohn-Sham theory.

Perdew JP, Yang W, Burke K, Yang Z, Gross EK, Scheffler M, Scuseria GE, Henderson TM, Zhang IY, Ruzsinszky A, Peng H, Sun J, Trushin E, Görling A.

Proc Natl Acad Sci U S A. 2017 Mar 14;114(11):2801-2806. doi: 10.1073/pnas.1621352114. Epub 2017 Mar 6.

7.

Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation.

Zhang IY, Rinke P, Perdew JP, Scheffler M.

Phys Rev Lett. 2016 Sep 23;117(13):133002. Epub 2016 Sep 21.

PMID:
27715089
8.

Operative Versus Nonoperative Management of Nonfunctioning Pancreatic Neuroendocrine Tumors.

Zhang IY, Zhao J, Fernandez-Del Castillo C, Braun Y, Razmdjou S, Warshaw AL, Lillemoe KD, Ferrone CR.

J Gastrointest Surg. 2016 Feb;20(2):277-83. doi: 10.1007/s11605-015-3043-5. Epub 2015 Dec 21.

PMID:
26691146
9.

Insight into organic reactions from the direct random phase approximation and its corrections.

Ruzsinszky A, Zhang IY, Scheffler M.

J Chem Phys. 2015 Oct 14;143(14):144115. doi: 10.1063/1.4932306.

PMID:
26472371
10.

RAGE expression in tumor-associated macrophages promotes angiogenesis in glioma.

Chen X, Zhang L, Zhang IY, Liang J, Wang H, Ouyang M, Wu S, da Fonseca ACC, Weng L, Yamamoto Y, Yamamoto H, Natarajan R, Badie B.

Cancer Res. 2014 Dec 15;74(24):7285-7297. doi: 10.1158/0008-5472.CAN-14-1240. Epub 2014 Oct 17.

11.

S100B promotes glioma growth through chemoattraction of myeloid-derived macrophages.

Wang H, Zhang L, Zhang IY, Chen X, Da Fonseca A, Wu S, Ren H, Badie S, Sadeghi S, Ouyang M, Warden CD, Badie B.

Clin Cancer Res. 2013 Jul 15;19(14):3764-75. doi: 10.1158/1078-0432.CCR-12-3725. Epub 2013 May 29.

12.

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.

Su NQ, Zhang IY, Xu X.

J Comput Chem. 2013 Jul 30;34(20):1759-74. doi: 10.1002/jcc.23312. Epub 2013 May 16. Erratum in: J Comput Chem. 2013 Oct 15;34(27):2398-9.

PMID:
23681975
13.

Nonfitting protein-ligand interaction scoring function based on first-principles theoretical chemistry methods: development and application on kinase inhibitors.

Rao L, Zhang IY, Guo W, Feng L, Meggers E, Xu X.

J Comput Chem. 2013 Jul 15;34(19):1636-46. doi: 10.1002/jcc.23303. Epub 2013 May 16.

PMID:
23681957
14.

Reaching a Uniform Accuracy for Complex Molecular Systems: Long-Range-Corrected XYG3 Doubly Hybrid Density Functional.

Zhang IY, Xu X.

J Phys Chem Lett. 2013 May 16;4(10):1669-75. doi: 10.1021/jz400695u. Epub 2013 May 2.

PMID:
26282977
15.

Accurate prediction of nuclear magnetic resonance shielding constants: towards the accuracy of CCSD(T) complete basis set limit.

Sun M, Zhang IY, Wu A, Xu X.

J Chem Phys. 2013 Mar 28;138(12):124113. doi: 10.1063/1.4796485.

PMID:
23556715
16.

Aurora B-dependent regulation of class IIa histone deacetylases by mitotic nuclear localization signal phosphorylation.

Guise AJ, Greco TM, Zhang IY, Yu F, Cristea IM.

Mol Cell Proteomics. 2012 Nov;11(11):1220-9. doi: 10.1074/mcp.M112.021030. Epub 2012 Aug 2.

17.

XO: an extended ONIOM method for accurate and efficient modeling of large systems.

Guo W, Wu A, Zhang IY, Xu X.

J Comput Chem. 2012 Oct 15;33(27):2142-60. doi: 10.1002/jcc.23051. Epub 2012 Jul 5.

PMID:
22764057
18.

XYG3 and XYGJ-OS performances for noncovalent binding energies relevant to biomolecular structures.

Zhang IY, Xu X.

Phys Chem Chem Phys. 2012 Sep 28;14(36):12554-70. doi: 10.1039/c2cp40904f. Epub 2012 Jun 8.

PMID:
22678131
19.

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0.

Zhang IY, Su NQ, Brémond ÉA, Adamo C, Xu X.

J Chem Phys. 2012 May 7;136(17):174103. doi: 10.1063/1.3703893.

PMID:
22583206
20.

Gas-phase thermodynamics as a validation of computational catalysis on surfaces: a case study of Fischer-Tropsch synthesis.

Zhang IY, Xu X.

Chemphyschem. 2012 Apr 23;13(6):1486-94. doi: 10.1002/cphc.201100909. Epub 2012 Mar 13.

PMID:
22416046
21.

A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz.

Zhang IY, Xu X, Jung Y, Goddard WA 3rd.

Proc Natl Acad Sci U S A. 2011 Dec 13;108(50):19896-900. doi: 10.1073/pnas.1115123108. Epub 2011 Nov 23.

22.

Theoretical studies on thermochemistry for conversion of 5-chloromethylfurfural into valuable chemicals.

Liu G, Wu J, Zhang IY, Chen ZN, Li YW, Xu X.

J Phys Chem A. 2011 Nov 24;115(46):13628-41. doi: 10.1021/jp207641g. Epub 2011 Nov 2.

PMID:
22004121
23.

HMGA1 expression in human gliomas and its correlation with tumor proliferation, invasion and angiogenesis.

Pang B, Fan H, Zhang IY, Liu B, Feng B, Meng L, Zhang R, Sadeghi S, Guo H, Pang Q.

J Neurooncol. 2012 Feb;106(3):543-9. doi: 10.1007/s11060-011-0710-6. Epub 2011 Oct 8.

PMID:
21984063
24.

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.

Zhang IY, Wu J, Luo Y, Xu X.

J Comput Chem. 2011 Jul 15;32(9):1824-38. doi: 10.1002/jcc.21764. Epub 2011 Mar 31.

PMID:
21455960
25.

The different HMGA1 expression of total population of glioblastoma cell line U251 and glioma stem cells isolated from U251.

Fan H, Guo H, Zhang IY, Liu B, Luan L, Xu S, Hou X, Liu W, Zhang R, Wang X, Pang Q.

Brain Res. 2011 Apr 12;1384:9-14. doi: 10.1016/j.brainres.2011.01.105. Epub 2011 Feb 25.

PMID:
21300033
26.

Basis set dependence of the doubly hybrid XYG3 functional.

Zhang IY, Luo Y, Xu X.

J Chem Phys. 2010 Sep 14;133(10):104105. doi: 10.1063/1.3488649.

PMID:
20849162
27.

XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method.

Zhang IY, Luo Y, Xu X.

J Chem Phys. 2010 May 21;132(19):194105. doi: 10.1063/1.3424845.

PMID:
20499949
28.

Trends in R-X Bond Dissociation Energies (R(•) = Me, Et, i-Pr, t-Bu, X(•) = H, Me, Cl, OH).

Zhang IY, Wu J, Luo Y, Xu X.

J Chem Theory Comput. 2010 May 11;6(5):1462-9. doi: 10.1021/ct100010d.

PMID:
26615683
29.

Extending the reliability and applicability of B3LYP.

Zhang IY, Wu J, Xu X.

Chem Commun (Camb). 2010 May 14;46(18):3057-70. doi: 10.1039/c000677g.

PMID:
20372746

Supplemental Content

Loading ...
Support Center