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Yirong Mo, Ph.D.

 

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 Selected Recent Publications:

  1. Rawlings, R. E., McKerlie, A. K., Bates, D. J., Mo, Y., Karty, J. M., “Origin of the SN2 benzylic effect:  Contributions by p conjugation and field/inductive effect”, Eur. J. Org. Chem., DOI: 10.1002/ejoc.201200880 (2012).
  2. Wu, J., Mo, Y., Evangelista, F. A., Schleyer, P. v. R., “Is cyclobutadiene really highly destabilized by antiaromaticity?”, Chem. Comm., DOI:10.1039/C2CC33521B (2012).
  3. Xiang, M., Lin, Y., He, G., Chen, L., Yang, M., Yang, S., Mo, Y., “Correlation of biological activity and binding energy in systems of integrin complexed with cyclic RGD-containing binders: A QM/MM molecular dynamics study”, J. Mol. Mod., DOI: 10.1007/s00894-012-1487-z (2012).
  4. Mo, Y., “Can QTAIM topological parameters be a measure of hydrogen bonding strength?”, J. Phys. Chem. A, 116(21), 5240-5246 (2012).
  5. Jia, J.-F., Wu, H.-S., Mo, Y., “The generalized block-localized wavefunction (BLW) method: A case study on conformational preference and C-O rotational barrier of formic acid”, J. Chem. Phys., 136(14), 144315 (2012).
  6. Wu, J. I., Fernández, I., Mo, Y., Schleyer, P. v. R., “Why cyclooctatetraene is highly stabilized: The importance of “two-way” (double) hyperconjugation”, J. Chem. Theory Comput., 8(4), 1280-1287 (2012).
  7. Mo, Y., Song, L., Liu, M., Lin, Y., Cao, Z., Wu, W., “Block-localized wavefunction (BLW) based two-state approach for charge transfers between phenyl rings”, J. Chem. Theory Comput., 8(3), 800-805 (2012).
  8. Xiang, M., Cao, Y., Fan, W., Chen, L., Mo, Y., “Computer-aided drug design: Lead discovery and optimization”, Comb. Chem. High Throughput Screen., 15(4), 328-337 (2012).
  9. Steinmann, S. N., Corminboeuf, C., Wu, W., Mo, Y., “How do electron localization functions describe p-electron delocalization?”, Phys. Chem. Chem. Phys., 13(46), 20584-20592 (2011).
  10. Wang, C., Ying, F., Wu, W., Mo, Y., “Sensing or no sensing: Can the anomeric effect be probed by a sensing molecule?”, J. Am. Chem. Soc., 133(34), 13731-13736 (2011). Highlighted in Chem & Eng News, 8/22/2011
  11. Steinmann, S. N.; Corminboeuf, C.; Wu, W.; Mo, Y., “Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods”, J. Phys. Chem. A, 115(21), 5467-5477 (2011).
  12. Mo, Y.; Bao, P.; Gao, J., “Intermolecular interaction energy decomposition based on block-localized wavefunction and block-localized density functional theory”, Phys. Chem. Chem. Phys., 13(15), 6760-6775 (2011).
  13. Gao, S., Wu, W., Mo, Y., “Steric and electronic effects on the heterolytic H2-splitting by phosphine-boranes R3B/PR'3 (R=C6F5, Ph; R'=C6H2Me3, tBu, Ph, C6F5, Me, H): A computational study”, Int J. Quantum Chem., 111(14), 3761-3775(2011).
  14. Mo, Y., “Rotational barriers in alkanes”, WIREs Comput. Mol. Sci., 1(2), 164-171 (2011).
  15. Steinmann, S. N., Vogel, P., Mo, Y., Corminboeuf, C. “The norbornene mystery revealed”, Chem Comm., 47(1), 227-229 (2011).
  16. Mo, Y., Hiberty, P. C., Schleyer, P. v. R., “How to properly compute the resonance energy within the ab initio valence bond theory: a response to the ZHJVL paper”, Theor. Chem. Acc., 127(1-2), 27-38 (2010).
  17. Gao, J., Cembran, A., Mo, Y., “Generalized X-Pol theory and charge delocalization states”, J. Chem. Theory Comput., 6(8), 2402-2410 (2010).
  18. Cembran, A., Payaka, A., Lin, Y.-L., Xie, W., Mo, Y., Song, L., Gao, J., “A non-orthogonal block-localized effective Hamiltonian approach for chemical and enzymatic reactions”, J. Chem. Theory Comput., 6(7), 2242-2251 (2010).
  19. Mo, Y., “Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect”, Nat. Chem., 2(8), 666-671 (2010).
  20. Li, H., Zhao, L., Lu, G., Mo, Y., Wang, Z.-X., “Insight into the relative reactivity of “Frustrated Lewis Pairs” and stable carbenes in activating H2 and CH4: A comparative computational study”, Phys. Chem. Chem. Phys., 12(20), 5268-5275 (2010).
  21. Mo, Y., “A critical analysis on the rotation barriers in butane”, J. Org. Chem., 75(8), 2733-2736 (2010).
  22. Steinmann, S. N., Jana, D. F., Wu, J. I., Schleyer, P. v. R., Mo, Y., Corminboeuf, C. “Direct assessment of electron delocalization on NMR chemical shifts”, Angew. Chem. Int. Ed., 48(52), 9828-9833 (2009).
  23. Cembran, A., Song, L., Mo. Y., Gao, J., “Block-localized density functional theory (BL-DFT), diabatic coupling, and its use in valence bond theory for representing reactive potential energy surfaces”, J. Chem. Theory Comput., 5(10), 2702-2716 (2009).
  24. Fersner, A., Karty, J. M., Mo, Y. “Why are esters and amides weaker carbon acids than ketones?  Contributions by resonance and inductive effects”, J. Org. Chem., 74(19), 7245-7253 (2009).
  25. Wei, H., Hrovat, D. A., Mo, Y., Hoffmann, R., Borden, W. T. “The contributions of through-bond interactions to the singlet-triplet energy difference in 1,3-dehydrobenzene”, J. Phys. Chem. A, 113(38), 10351-10358 (2009).
  26. Zhang, X.; Wu, R.; Song, L.; Lin, M.; Cao, Z.; Wu, W.; Mo, Y., Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase (PTE)”, J. Comput. Chem., 30(15), 2388-2401 (2009).
  27. Wu, W., Ma, B., Wu, J., Schleyer, P. v. R., Mo, Y., “Is cyclopropane really the s-aromatic paradigm?”, Chem. Euro. J., 15(38), 9730-9736 (2009).
  28. Wu, J. I., Dobrowolski, M. A., Cyrański, M. K., Merner, B. L., Bodwell, G. J., Mo, Y., Schleyer, P. v. R., “On the aromatic stabilization energy of the 4N p electron pyrene”, Mol. Phys., 107(8), 1177-1186  (2009).
  29. Gao, S., Wu, W., Mo, Y. “The B-H···H-P dihydrogen bonding in ion-pair complexes [(CF3)3BH-][HPH3-n(Me)n+] (n=0-3) and its implication in H2 elimination and activation reactions”, J. Phys. Chem. A, 113(28), 8108-17 (2009).
  30. Wu, J. I., Wannere, C. S., Mo, Y., Schleyer, P. v. R., Bunz, U. H. F. “4n p electrons but stable: N,N-Dihydrodiazapentacenes”, J. Org. Chem., 74(11), 4343-4349 (2009).
  31. Wu, R.; Xie, H.; Mo, Y.; Cao, Z., “Broad substrate specificity and catalytic mechanism of Pseudomonas stutzeri l-Rhamnose isomerase: Insights from QM/MM molecular dynamics simulations”, J. Phys. Chem. A, ASAP (2009).
  32. Mo, Y., “The resonance energy of benzene: A revisit”, J. Phys. Chem. A, 113(17), 5163-5169 (2009).
  33. Lin, Y., Cao, Z., Mo, Y., “The functional role of Asp160 in the ammonia/ammonium transporter proteins”, J. Phys. Chem. B, 113(14), 4922-4929 (2009).
  34. Song, L., Mo, Y., Gao, J., “An effective Haminltonian molecular orbital-valence bond (MOVB) approach for chemical reactions applied to the nucleophilic substitution reaction of hydrosulfide ion and chloromethane”, J. Chem. Theo. Comput., 5(1), 174-185 (2009).
  35. Song, L., Song, J., Mo, Y., Wu, W., “An efficient algorithm for energy gradients in valence bond theory”, J. Comput. Chem., 30(3), 399-406 (2009).
  36. Cao, Z., Mo, Y. “Computational Characterization of the Elusive C-Cluster of Carbon Monoxide Dehydrogenase”, J. Theo. Chem. Comput., 7(4), 473-484 (2008). (For the special issue for Prof. Qianer Zhang’s 80th birthday)
  37. Nakashima, K., Zhang, X., Xiang, M., Lin, Y., Lin, M., Mo, Y., “Block-localized wavefunction energy decomposition (BLW-ED) analysis of s/p interactions in metal-carbonyl bonding”, J. Theo. Chem. Comput., 7(4), 639-654 (2008). (For the special issue for Prof. Qianer Zhang’s 80th birthday)
  38. Wu, R., Xie, H., Cao, Z., Mo, Y., “Combined QM/MM study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase (PfPGI)”, J. Am. Chem. Soc., 130(22), 7022-7031 (2008).
  39. Mo, Y., Song, L., Lin, Y., “The block-localized wavefunction (BLW) method at the density functional theory (DFT) level”, J. Phys. Chem. A, 111(34), 8291-8301 (2007). (Cover Feature Article)
  40. Wodrich, M. D., Wannere, C. S., Mo, Y., Jarowski, P. D., Houk, K. N., Schleyer, P. v. R., “The concept of protobranching and its many paradigm shifting implications for energy evaluations”, Chem. Eur. J., 12(7), 7731-7744 (2007).
  41. Cao, Z., Mo, Y., Thiel, W., “Deprotonation mechanism of NH4+ in the Escherichia coli ammonium transporter AmtB: Insights from QM and QM/MM calculations”, Angew. Chem. Int. Ed., 46(36), 6811-6815 (2007).
  42. Mo, Y., “A two-state model based on the block-localized wavefunction (BLW) method”, J. Chem. Phys., 126, 224104 (2007).
  43. Mo, Y., Gao, J., “Theoretical analysis of the rotational barrier of ethane”, Acc. Chem. Res., 40(2), 113-119, (2007).
  44. Beck, J. F., Mo, Y., “How resonance assists hydrogen bonding interactions: An energy decomposition analysis”, J. Comput. Chem., 28(1), 455-466, (2007). (For the special issue on “Chemical Bonding after 90 Years”)
  45. Lin, Y., Cao, Z., Mo, Y., “Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: Mechanism of ammonia/ammonium transport”, J. Am. Chem. Soc., 128(33), 10878-10884 (2006).
  46. Brauer, C. S., Craddock, M. B., Kilian, J., Grumstrup, E. M., Orilall, M. C., Mo, Y., Gao, J., Leopold, K. R., “Amine-hydrogen halide complexes: Experimental dipole moments and a theoretical decomposition of dipole moments and binding energies”, J. Phys. Chem. A, 110(33), 10025-10034 (2006).
  47. Mo, Y., “Probing the nature of hydrogen bonds in DNA base pairs”, J. Mol. Mod., 12(5), 665-672 (2006). (For the special issue for Prof. Paul Schleyer’s 75th birthday)
  48. Mo, Y., “Intramolecular electron transfer: Computational study based on the orbital deletion procedure (ODP)”, Curr. Org. Chem., 10(7), 779-790 (2006). (For the special issue on “Theoretical Organic Chemistry”).
  49. Mo, Y., Gao, J., “Ab initio QM/MM simulation and energy decomposition analysis of charge transfer effects in intermolecular interactions in solution”, J. Phys. Chem. B, 110(7), 2976-2980 (2006).
  50. Mo, Y., Schleyer, P. v. R., “An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energies”, Chem. Eur. J., 12(7), 2009-2020 (2006).
  51. Mo, Y. “The nature of the extremely short linking C-C bond in tetrahedranyltetrahedrane”, Org. Lett., 8(3), 535-538 (2006).
  52. Dworkin, A., Naumann, R., Seigfred, C., Karty, J. M., Mo, Y., “Y-aromaticity:  Why is the trimethylenemethane dication more stable than the butadienyl dication?”, J. Org. Chem., 70(19), 7605-7616 (2005).
  53. Zhou, T., Mo, Y., Zhou, Z., Tsai, K.-R., “Density functional study on dihydrogen activation at the H-cluster in Fe-only hydrogenases”, Inorg. Chem., 44(14), 4941-4946 (2005).
  54. Song, L., Liu, M., Wu, W., Zhang, Q., Mo, Y., “Origins of rotational barriers in hydrogen peroxide and hydrazine”, J. Chem. Theo. Comput., 1(3), 394-402 (2005).
  55. Song, L., Lin, Y., Wu, W., Zhang, Q., Mo, Y., “Steric strain versus hyperconjugative stabilization in ethane congeners", J. Phys. Chem. A, 109(10), 2310-2316 (2005).
  56. Song, L., Mo, Y., Zhang, Q., Wu, W., “XMVB: A program for ab initio non-orthogonal valence bond computations”, J. Comput. Chem., 26(5), 514-521 (2005).
  57. Sathe, M., Yu, L., Mo, Y., Zeng, X., “Doping and undoping of OH- during the redox processes of polyvinylferrocene”, J. Electrochem. Soc., 152(3), E94-E97 (2005).
  58. Mo, Y., “Resonance effect in the allyl cation and anion: A revisit”, J. Org. Chem., 69(17), 5563-5567 (2004).
  59. Cao, Z., Lin, M., Zhang, Q., Mo, Y., “Studies of solvation free energies of methylammoniums and irregular basicity ordering of methylamines in aqueous solution by a combined discrete-continuum model", J. Phys. Chem. A, 108(19), 4277-4282 (2004).
  60. Mo, Y., Jiao, H., Schleyer, P. v. R., “Hyperconjugation effect in substituted methyl boranes: An orbital deletion procedure analysis”, J. Org. Chem., 69(10), 3493-3499 (2004).
  61. Mo, Y., Wu, W., Song, L., Lin, M., Zhang, Q., Gao, J., “The magnitude of hyperconjugation in ethane: A perspective from ab initio valence bond theory”, Angew. Chem. Int. Ed., 43(15), 1986-1990 (2004). (a “Hot Paper” chosen by the editors)
  62. Mo, Y., Song, L., Wu, W., Zhang, Q., “Charge transfer in the electron donor-acceptor complex BH3NH3”, J. Am. Chem. Soc., 126(12), 3974-3982 (2004).
  63. Zhang, L., Wu W., Mo Y., Zhang Q., “Applications of graphic method to C20, C60 and achiral single wall nanotubes”. Int. J. Quantum Chem., 98(1), 51-58 (2004).
  64. Xu, X., Zhong, H., Zhang, H., Mo, Y., Xie, Z., Long, L., Zheng, L., Mao, B., “Ordered silver adlayer formation by surface-induced dissociation of a coordination complex precursor on Au(111) and Au(100) surfaces”. Chem. Phys. Lett., 386(4-6), 254-258 (2004).
  65. Zhou T., Mo Y., Liu A., Zhou C., Tsai K.-R., “Enzymatic mechanism of Fe-only hydrogenase: Density functional study on H-H making/breaking at the diiron cluster with concerted proton and electron transfers”. Inorg. Chem., 43(3), 923-930 (2004).
  66. Mo Y., Schleyer P.v.R., Wu W., Lin M., Zhang Q., Gao, J., “Importance of electronic delocalization on the C-N bond rotation in HCX(NH2) (X=O, NH, CH2, S and Se)”. J. Phys. Chem. A, 107(46), 10011-10018 (2003).
  67. Mo Y., Wu, W., Zhang Q., “Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure”. J. Chem. Phys., 119(13), 6448-6456 (2003).
  68. Mo Y., "Geometrical Optimization for strictly localized structures". J. Chem. Phys., 119(3), 1300-1306 (2003).
  69. Gao J., Garcia-Viloca M., Poulsen T.D., Mo Y., “Solvent effects, reaction coordinates, and reorganization energies on nucleophilic substitution reactions in aqueous solution”. Adv. Phys. Org. Chem., 38, 161-181 (2003).
  70. Mo Y., Song L., Wu W., Cao Z., Zhang Q., “Electronic delocalization: A quantitative study from modern ab initio valence bond theory”. J. Theo. Comp. Chem., 1, 137-151 (2002).
  71. Mo Y., Subramanian G., Gao J., Ferguson D.M., “Cation-p interactions: An energy decomposition analysis and its implication in d-opioid receptor∙∙∙ligand binding”. J. Am. Chem. Soc., 124, 4832-4837 (2002).
  72. Wu W., Mo Y., Cao Z., Zhang Q., “A spin-free approach for valence bond theory and its applications”, in Valence Bond Theory, Ed. Cooper, D. L., Academic Press, 2002.
  73. Song, L., Luo, Y., Dong, K., Wu, W., Mo, Y., Zhang, Q., “Paired-permanent approach for VB theory (II ) An ab initio spin-free VB program”. Science in China, B44(6), 561-570 (2001).
  74. Mo Y., Gao J., “Polarization and charge transfer effects in Lewis acid-base complexes”. J. Phys. Chem. A, 105, 6530-6536 (2001).
  75. Byun K., Mo Y., Gao J., “New insight on the origin of the unusual acidity of Meldrum’s acid from ab initio and combined QM/MM simulation study”. J. Am. Chem. Soc., 123, 3974-3979 (2001).
  76. Fiacco D.L., Mo Y., Hunt S.W., Ott M.E., Roberts A., Leopold K.R., “Dipole moment of partially bound Lewis acid-base adducts”. J. Phys. Chem. A, 105, 484-493 (2001).
  77. Mo Y., Gao J., “Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: applicatiob to an SN2 reaction in water”. J. Compt. Chem., 21, 1458-1469 (2000).
  78. Zhou T., Liu A., Mo Y., Zhang H., “Sequential mechanism of methane dehydrogenation over metal (Mo or W) oxide and carbide catalysts”. J. Phys. Chem. A, 104, 4505-4513 (2000).
  79. Mo Y., Gao J., “An ab initio molecular orbital-valence bond (MOVB) method for simulating chemical reactions in solution”. J. Phys. Chem., 104, 3012-3020 (2000).
  80. Mo Y., Gao J., Peyerimhoff S.D., “Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach”. J. Chem. Phys., 112(13), 5530-5538 (2000).
  81. Wu N., Mo Y., Gao J., Pai, E.F., “Electrostatic stress in catalysis: structure and mechanism of the enzyme orotidine monophosphate decarboxylase”. Proc. Natl. Acad. Sci. USA, 97(5), 2017-2022 (2000).
  82. Gao J., Mo Y., “Simulation of chemical reactions in solution using an ab initio molecular orbital-valence bond model”, in Theoretical Methods in Condensed Phase Chemistry, Ed. Schwartz, S. D., Kluwer Academic Publishers, 2000.
  83. Mo Y., Zhang, Y., Gao J., “A simple electrostatic model for trisilylamine: theoretical examinations of the nàs* negative hyperconjugaton, ppàdp bonding, and stereoelectronic interaction”. J. Am. Chem. Soc., 121(24), 5737-5742 (1999).