Yirong Mo - Publications

Affiliations: 
Western Michigan University, Kalamazoo, MI, United States 
Area:
Physical Chemistry, Biochemistry

136 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Lin X, Wu W, Mo Y. How Resonance Modulates Multiply Hydrogen Bonding in Self-Assembled Systems. The Journal of Organic Chemistry. PMID 31633929 DOI: 10.1021/acs.joc.9b02381  0.48
2019 Yan X, Zou K, Cao J, Li X, Zhao Z, Li Z, Wu A, Liang W, Mo Y, Jiang Y. Single-handed supramolecular double helix of homochiral bis(N-amidothiourea) supported by double crossed C-I···S halogen bonds. Nature Communications. 10: 3610. PMID 31399581 DOI: 10.1038/s41467-019-11539-5  0.32
2019 Wang C, Mo Y. Classical Electrostatic Interaction Is the Origin for Blue-Shifting Halogen Bonds. Inorganic Chemistry. PMID 31184873 DOI: 10.1021/acs.inorgchem.9b00875  1
2019 Wang C, Aman Y, Ji X, Mo Y. Tetrel bonding interaction: an analysis with the block-localized wavefunction (BLW) approach. Physical Chemistry Chemical Physics : Pccp. PMID 31115405 DOI: 10.1039/c9cp01710k  1
2019 Mo Y, Lin X, Wu W. Agostic Interactions in Early Transition Metal Complexes: Roles of Hyperconjugation, Dispersion and Steric Effect. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30883975 DOI: 10.1002/chem.201900436  0.48
2019 Mo Y, Wu W, Cao Z. Editorial. Journal of Computational Chemistry. 40: 965. PMID 30820983 DOI: 10.1002/jcc.25794  0.76
2018 Zhang H, Zhou C, Mo Y, Wu W. Performance of the VBSCF method for pericyclic and π bond shift reactions. Journal of Computational Chemistry. PMID 30592066 DOI: 10.1002/jcc.25729  0.48
2018 Wang C, Danovich D, Shaik S, Wu W, Mo Y. Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. Journal of Computational Chemistry. PMID 30284295 DOI: 10.1002/jcc.25566  1
2018 Lin X, Jiang X, Wu W, Mo Y. Induction, Resonance and Secondary Electrostatic Interaction on Hydrogen Bonding in the Association of Amides and Imides. The Journal of Organic Chemistry. PMID 30269493 DOI: 10.1021/acs.joc.8b02247  0.48
2018 Lin X, Wu W, Wiberg KB, Mo Y. The Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CHX (n=0-4, X= F, Cl, CN, OCH). The Journal of Physical Chemistry. A. PMID 30183285 DOI: 10.1021/acs.jpca.8b07427  0.48
2018 Mo Y, Zhang H, Cao Z, Wu W. The Transition-Metal-Like Behavior of B2(NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction. Angewandte Chemie (International Ed. in English). PMID 30084124 DOI: 10.1002/anie.201805952  0.76
2017 Lin X, Wu W, Mo Y. A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29206309 DOI: 10.1002/chem.201705424  0.48
2017 Jiang X, Zhang H, Wu W, Mo Y. A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29106781 DOI: 10.1002/chem.201703952  0.48
2017 Lin X, Zhang H, Jiang X, Wu W, Mo Y. The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond (RAHB) Systems. The Journal of Physical Chemistry. A. PMID 29048895 DOI: 10.1021/acs.jpca.7b09425  0.48
2017 Wang C, Fu Y, Zhang L, Danovich D, Shaik S, Mo Y. Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? Journal of Computational Chemistry. PMID 28948614 DOI: 10.1002/jcc.25068  1
2017 Zhao Y, She N, Zhang X, Wang C, Mo Y. Product Release Mechanism and the Complete Enzyme Catalysis Cycle in Yeast Cytosine Deaminase (yCD): A Computational Study. Biochimica Et Biophysica Acta. PMID 28478051 DOI: 10.1016/j.bbapap.2017.05.001  1
2017 Mo Y, Wang C, Danovich D, Shaik S. Halogen Bonds in Novel Polyhalogen Monoanions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28475296 DOI: 10.1002/chem.201701116  1
2017 Wang C, Danovich D, Shaik S, Mo Y. A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds. Journal of Chemical Theory and Computation. PMID 28252964 DOI: 10.1021/acs.jctc.6b01133  1
2016 Mo Y, Zhang H, Su P, Jarowski PD, Wu W. Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems. Chemical Science. 7: 5872-5878. PMID 30034728 DOI: 10.1039/c6sc00454g  0.48
2016 Zhang H, Wu W, Ahmed BM, Mezei G, Mo Y. Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27139318 DOI: 10.1002/chem.201600509  0.48
2016 Chang X, Zhang Y, Weng X, Su P, Wu W, Mo Y. Red-Shifting versus Blue-Shifting Hydrogen Bonds: A Perspective from Ab Initio Valence Bond Theory. The Journal of Physical Chemistry. A. PMID 27074500 DOI: 10.1021/acs.jpca.6b02245  1
2016 Seitz CG, Zhang H, Mo Y, Karty JM. Why Do Enolate Anions Favor O-Alkylation Over C-Alkylation in the Gas Phase? The Roles of Resonance and Inductive Effects in the Gas-Phase SN2 Reaction Between the Acetaldehyde Enolate Anion and Methyl Fluoride. The Journal of Organic Chemistry. PMID 27011344 DOI: 10.1021/acs.joc.6b00351  1
2016 Zhang H, Jiang X, Wu W, Mo Y. Electron conjugation versus π-π repulsion in substituted benzenes: why the carbon-nitrogen bond in nitrobenzene is longer than in aniline. Physical Chemistry Chemical Physics : Pccp. PMID 26852720 DOI: 10.1039/c6cp00471g  0.48
2016 Ahmed BM, Zhang H, Mo Y, Mezei G. Drastic deprotonation reactivity difference of 3- and 5-alkylpyrazole isomers, their I2-catalyzed thermal isomerization, and telescoping synthesis of 3,5-dialkylpyrazoles: the "adjacent lone pair effect" demystified. The Journal of Organic Chemistry. PMID 26814558 DOI: 10.1021/acs.joc.5b02746  1
2016 Zhang X, Zhao Y, Yan H, Cao Z, Mo Y. Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD). Journal of Computational Chemistry. PMID 26813441 DOI: 10.1002/jcc.24306  1
2016 Meng Q, Mo Y. Predissociation dynamics in the 3pπD1Πu± (υ = 3 ) and 4pσB″ 1Σu+ (υ = 1) states of H2 revealed by product branching ratios and fragment angular distributions Journal of Chemical Physics. 144. DOI: 10.1063/1.4945810  1
2015 Wang C, Mo Y, Wagner JP, Schreiner PR, Jemmis ED, Danovich D, Shaik S. The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions. Journal of Chemical Theory and Computation. 11: 1621-30. PMID 26574371 DOI: 10.1021/acs.jctc.5b00075  1
2015 Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions(.) Journal of Computational Chemistry. PMID 26010349 DOI: 10.1002/jcc.23946  1
2015 Wu A, Wu K, Li J, Mo Y, Lin Y, Wang Y, Shen X, Li S, Li L, Yang Z. Let-7a inhibits migration, invasion and epithelial-mesenchymal transition by targeting HMGA2 in nasopharyngeal carcinoma. Journal of Translational Medicine. 13: 105. PMID 25884389 DOI: 10.1186/s12967-015-0462-8  1
2015 Su W, Lai Z, Wu F, Lin Y, Mo Y, Yang Z, Wu J. Clinical efficacy of preoperative chemotherapy with or without ifosfamide in patients with osteosarcoma of the extremity: meta-analysis of randomized controlled trials. Medical Oncology (Northwood, London, England). 32: 481. PMID 25575440 DOI: 10.1007/s12032-014-0481-y  0.48
2015 Lynch K, Maloney A, Sowell A, Wang C, Mo Y, Karty JM. Why is sulfuric acid a much stronger acid than ethanol? Determination of the contributions by inductive/field effects and electron-delocalization effects. Physical Chemistry Chemical Physics : Pccp. 17: 138-44. PMID 25316069 DOI: 10.1039/c4cp04110k  1
2014 Wang C, Danovich D, Mo Y, Shaik S. On The Nature of the Halogen Bond. Journal of Chemical Theory and Computation. 10: 3726-37. PMID 26588518 DOI: 10.1021/ct500422t  1
2014 Zhao Y, Chen N, Mo Y, Cao Z. A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the product. Physical Chemistry Chemical Physics : Pccp. 16: 26864-75. PMID 25375265 DOI: 10.1039/c4cp04032e  0.76
2014 Mo Y, Ahmed BM, Guan L, Karty J, Mezei G. Deprotonation of methyl-substituted, five-membered aromatic molecules: a surprising case of mixed conjugation, rehybridization, and induction contributions. Organic Letters. 16: 4680-3. PMID 25156066 DOI: 10.1021/ol502387a  1
2014 Wu JI, Wang C, McKee WC, Schleyer Pv, Wu W, Mo Y. On the large σ-hyperconjugation in alkanes and alkenes. Journal of Molecular Modeling. 20: 2228. PMID 24912591 DOI: 10.1007/s00894-014-2228-2  1
2014 Mo Y, Wang C, Guan L, Braïda B, Hiberty PC, Wu W. On the nature of blueshifting hydrogen bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 8444-52. PMID 24862363 DOI: 10.1002/chem.201402189  1
2014 Guan L, Mo Y. Electron transfer in pnicogen bonds. The Journal of Physical Chemistry. A. 118: 8911-21. PMID 24588109 DOI: 10.1021/jp500775m  1
2014 Wang C, Ying F, Wu W, Mo Y. How solvent influences the anomeric effect: roles of hyperconjugative versus steric interactions on the conformational preference. The Journal of Organic Chemistry. 79: 1571-81. PMID 24456135 DOI: 10.1021/jo402306e  1
2014 Chen Z, Corminboeuf C, Mo Y. Direct evaluation of the hyperconjugative interactions in 1,1,1-trihaloethane (CH3CX3, X = F, Cl, and Br). The Journal of Physical Chemistry. A. 118: 5743-7. PMID 24041308 DOI: 10.1021/jp403587s  0.48
2014 Zhang Y, Mo Y. Preparation of MnO2 electrodes coated by Sb-doped SnO 2 and their effect on electrochemical performance for supercapacitor Electrochimica Acta. 142: 76-83. DOI: 10.1016/j.electacta.2014.07.097  0.32
2014 Mo Y. The Block-Localized Wavefunction (BLW) Perspective of Chemical Bonding The Chemical Bond: Fundamental Aspects of Chemical Bonding. 199-232. DOI: 10.1002/9783527664696.ch6  1
2013 Chen Z, Mo Y. Electron Transfer in Electrophilic Aromatic Nitration and Nitrosation: Computational Evidence for the Marcus Inverted Region. Journal of Chemical Theory and Computation. 9: 4428-35. PMID 26589160 DOI: 10.1021/ct400618k  1
2013 Zhou C, Mo Y. Ion-pair dissociation dynamics of O2 in the range 17.2-17.5 eV studied by XUV laser and velocity map imaging method. The Journal of Chemical Physics. 139: 084314. PMID 24007004 DOI: 10.1063/1.4819079  1
2013 Xiang M, Lei K, Fan W, Lin Y, He G, Yang M, Chen L, Mo Y. In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common features. Drug Design, Development and Therapy. 7: 789-839. PMID 23990708 DOI: 10.2147/DDDT.S41305  0.76
2013 Mackenzie RB, Timp BA, Mo Y, Leopold KR. Effects of a remote binding partner on the electric field and electric field gradient at an atom in a weakly bound trimer. The Journal of Chemical Physics. 139: 034320. PMID 23883040 DOI: 10.1063/1.4811198  1
2013 Ruan F, Tan AJ, Man TF, Li H, Mo YL, Lin YX, Deng XL. Gastroenteritis outbreaks caused by Norovirus genotype II.7 in a college in China (Zhuhai, Guangdong) in 2011. Foodborne Pathogens and Disease. 10: 856-60. PMID 23841656 DOI: 10.1089/fpd.2013.1519  0.32
2013 Shao Z, Mo Y. Jahn-Teller effect in CH2DO∕CHD2O(X̃(2)E): vibronic coupling of all vibrational modes. The Journal of Chemical Physics. 138: 244309. PMID 23822246 DOI: 10.1063/1.4811517  1
2013 Wang C, Chen Z, Wu W, Mo Y. How the generalized anomeric effect influences the conformational preference. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1436-44. PMID 23225166 DOI: 10.1002/chem.201203429  1
2012 Wu JI, Fernández I, Mo Y, Schleyer Pv. Why Cyclooctatetraene Is Highly Stabilized: The Importance of "Two-Way" (Double) Hyperconjugation. Journal of Chemical Theory and Computation. 8: 1280-7. PMID 26596744 DOI: 10.1021/ct3000553  0.32
2012 Mo Y, Song L, Lin Y, Liu M, Cao Z, Wu W. Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings. Journal of Chemical Theory and Computation. 8: 800-5. PMID 26593341 DOI: 10.1021/ct2008318  0.76
2012 Wu JI, Mo Y, Evangelista FA, von Ragué Schleyer P. Is cyclobutadiene really highly destabilized by antiaromaticity? Chemical Communications (Cambridge, England). 48: 8437-9. PMID 22801355 DOI: 10.1039/c2cc33521b  0.32
2012 Xiang M, Lin Y, He G, Chen L, Yang M, Yang S, Mo Y. Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study. Journal of Molecular Modeling. 18: 4917-27. PMID 22736220 DOI: 10.1007/s00894-012-1487-z  0.76
2012 Mo Y. Can QTAIM topological parameters be a measure of hydrogen bonding strength? The Journal of Physical Chemistry. A. 116: 5240-6. PMID 22574938 DOI: 10.1021/jp3029769  1
2012 Xiang M, Cao Y, Fan W, Chen L, Mo Y. Computer-aided drug design: lead discovery and optimization. Combinatorial Chemistry & High Throughput Screening. 15: 328-37. PMID 22221065  0.44
2012 Li S, Mo Y. Hydrogen bell-type furnace control system based on multi-layer system structure Advanced Materials Research. 424: 1020-1023. DOI: 10.4028/www.scientific.net/AMR.424-425.1020  0.32
2012 Wu W, Mo Y. Reply to comment on the paper "an efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory" Journal of Computational Chemistry. 33: 914-915. DOI: 10.1002/jcc.22923  1
2011 Wang C, Ying F, Wu W, Mo Y. Sensing or no sensing: can the anomeric effect be probed by a sensing molecule? Journal of the American Chemical Society. 133: 13731-6. PMID 21793584 DOI: 10.1021/ja205613x  1
2011 Steinmann SN, Corminboeuf C, Wu W, Mo Y. Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods. The Journal of Physical Chemistry. A. 115: 5467-77. PMID 21557586 DOI: 10.1021/jp202560d  0.48
2011 Gao S, Mo Y. Ion-pair dissociation dynamics of H2S in the photon energy range 15.26-15.55 eV. The Journal of Physical Chemistry. A. 115: 1781-6. PMID 21344893 DOI: 10.1021/jp108808w  1
2011 Mo Y. Rotational barriers in alkanes Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 164-171. DOI: 10.1002/wcms.22  1
2010 Lin Y, Zou Y, Mo Y, Guo J, Lindquist RG. E-beam patterned gold nanodot arrays on optical fiber tips for localized surface plasmon resonance biochemical sensing. Sensors (Basel, Switzerland). 10: 9397-406. PMID 22163415 DOI: 10.3390/s101009397  0.76
2010 Li H, Zhao L, Lu G, Mo Y, Wang ZX. Insight into the relative reactivity of "frustrated Lewis pairs" and stable carbenes in activating H2 and CH4: a comparative computational study. Physical Chemistry Chemical Physics : Pccp. 12: 5268-75. PMID 21491652  0.32
2010 Cembran A, Payaka A, Lin YL, Xie W, Mo Y, Song L, Gao J. A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions. Journal of Chemical Theory and Computation. 6: 2242-2251. PMID 20694172 DOI: 10.1021/ct1001686  0.76
2010 Mo Y. Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect. Nature Chemistry. 2: 666-71. PMID 20651730 DOI: 10.1038/nchem.721  1
2010 Mo Y. A critical analysis on the rotation barriers in butane. The Journal of Organic Chemistry. 75: 2733-6. PMID 20232841 DOI: 10.1021/jo1001164  1
2010 Li B, Zhang Y, Mo Y. Measurement of center of rotation for projection in X-ray two-dimensional computed tomography system Proceedings of Spie - the International Society For Optical Engineering. 7544. DOI: 10.1117/12.885217  0.32
2009 Cembran A, Song L, Mo Y, Gao J. Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces. Journal of Chemical Theory and Computation. 5: 2702-2716. PMID 20228960 DOI: 10.1021/ct9002898  0.76
2009 Song L, Mo Y, Gao J. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane. Journal of Chemical Theory and Computation. 5: 174-185. PMID 20047006 DOI: 10.1021/ct800421y  0.76
2009 Steinmann SN, Jana DF, Wu JI, Schleyer Pv, Mo Y, Corminboeuf C. Direct assessment of electron delocalization using NMR chemical shifts. Angewandte Chemie (International Ed. in English). 48: 9828-33. PMID 19950165 DOI: 10.1002/anie.200905390  0.32
2009 Zhang S, Mo Y. Theoretical Study of the Jahn-Teller effect in CH3CN+ (X2E) and CD3CN+ (X2E): multimode spin-vibronic energy level calculations. The Journal of Physical Chemistry. A. 113: 10947-54. PMID 19761196 DOI: 10.1021/jp906557n  1
2009 Fersner A, Karty JM, Mo Y. Why are esters and amides weaker carbon acids than ketones and Acid fluorides? Contributions by resonance and inductive effects. The Journal of Organic Chemistry. 74: 7245-53. PMID 19736922 DOI: 10.1021/jo901225t  1
2009 Wei H, Hrovat DA, Mo Y, Hoffmann R, Borden WT. The contributions of through-bond interactions to the singlet-triplet energy difference in 1,3-dehydrobenzene. The Journal of Physical Chemistry. A. 113: 10351-8. PMID 19711935 DOI: 10.1021/jp905222f  1
2009 Wu W, Ma B, I-Chia Wu J, Schleyer Pv, Mo Y. Is cyclopropane really the sigma-aromatic paradigm? Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 9730-6. PMID 19562784 DOI: 10.1002/chem.200900586  0.48
2009 Gao S, Wu W, Mo Y. The B-H...H-P dihydrogen bonding in ion pair complexes [(CF(3))(3)BH(-)][HPH(3-n)(Me)(n)(+)] (n = 0-3) and its implication in H(2) elimination and activation reactions. The Journal of Physical Chemistry. A. 113: 8108-17. PMID 19555090 DOI: 10.1021/jp903059w  0.48
2009 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. The Journal of Physical Chemistry. A. 113: 11595-603. PMID 19472978 DOI: 10.1021/jp901093g  0.76
2009 Wu JI, Wannere CS, Mo Y, Schleyer Pv, Bunz UH. 4n pi electrons but stable: N,N-dihydrodiazapentacenes. The Journal of Organic Chemistry. 74: 4343-9. PMID 19438180 DOI: 10.1021/jo900684c  0.32
2009 Zhang X, Wu R, Song L, Lin Y, Lin M, Cao Z, Wu W, Mo Y. Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. Journal of Computational Chemistry. 30: 2388-401. PMID 19353598 DOI: 10.1002/jcc.21238  0.76
2009 Mo Y. The resonance energy of benzene: a revisit. The Journal of Physical Chemistry. A. 113: 5163-9. PMID 19323538 DOI: 10.1021/jp808941h  1
2009 Lin Y, Cao Z, Mo Y. Functional role of Asp160 and the deprotonation mechanism of ammonium in the Escherichia coli ammonia channel protein AmtB. The Journal of Physical Chemistry. B. 113: 4922-9. PMID 19278252 DOI: 10.1021/jp810651m  0.76
2009 Song L, Song J, Mo Y, Wu W. An efficient algorithm for energy gradients and orbital optimization in valence bond theory. Journal of Computational Chemistry. 30: 399-406. PMID 18629879 DOI: 10.1002/jcc.21065  0.76
2009 Mo Y, Su Y. Neural networks based real-time transit passenger volume prediction Peits 2009 - 2009 2nd Conference On Power Electronics and Intelligent Transportation System. 2: 303-306. DOI: 10.1109/PEITS.2009.5406782  0.32
2009 Mo Y, Deng J. Fundamentals of intelligent public transportation dispatching systems planning 2009 Second Isecs International Colloquium On Computing, Communication, Control, and Management, Cccm 2009. 4: 41-44. DOI: 10.1109/CCCM.2009.5267818  0.32
2009 Mo Y, Su Y. Design of parking guidance and information system in Shenzhen City 2009 Second Isecs International Colloquium On Computing, Communication, Control, and Management, Cccm 2009. 4: 37-40. DOI: 10.1109/CCCM.2009.5267817  0.32
2008 Zhou C, Mo Y. Ion-pair dissociation of N2O in the 16.25-16.41 eV: dynamics and electronic structure. The Journal of Chemical Physics. 129: 064312. PMID 18715074 DOI: 10.1063/1.2965593  1
2008 Wu R, Xie H, Cao Z, Mo Y. Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase. Journal of the American Chemical Society. 130: 7022-31. PMID 18470986 DOI: 10.1021/ja710633c  0.76
2008 Cao Z, Mo Y. Computational characterization of the elusive C-cluster of carbon monoxide dehydrogenase Journal of Theoretical and Computational Chemistry. 7: 473-484. DOI: 10.1142/S0219633608003903  1
2008 Mo Y, Wang Y. Long-term orientation and its influential factors: An empirical study based on different types of distributors in China mobile phone market Proceedings of 2008 Ieee International Conference On Service Operations and Logistics, and Informatics, Ieee/Soli 2008. 1: 902-907. DOI: 10.1109/SOLI.2008.4686527  1
2008 Mo Y. The relationship between enterprise innovation network's pattern and innovation performance Proceedings of the 4th Ieee International Conference On Management of Innovation and Technology, Icmit. 76-80. DOI: 10.1109/ICMIT.2008.4654340  1
2007 Cao Z, Mo Y, Thiel W. Deprotonation mechanism of NH4+ in the Escherichia coli ammonium transporter AmtB: insight from QM and QM/MM calculations. Angewandte Chemie (International Ed. in English). 46: 6811-5. PMID 17668906 DOI: 10.1002/anie.200701348  0.76
2007 Mo Y, Song L, Lin Y. Block-localized wavefunction (BLW) method at the density functional theory (DFT) level. The Journal of Physical Chemistry. A. 111: 8291-301. PMID 17655207 DOI: 10.1021/jp0724065  0.76
2007 Wodrich MD, Wannere CS, Mo Y, Jarowski PD, Houk KN, Schleyer Pv. The concept of protobranching and its many paradigm shifting implications for energy evaluations. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 7731-44. PMID 17607688 DOI: 10.1002/chem.200700602  0.32
2007 Mo Y. Two-state model based on the block-localized wave function method. The Journal of Chemical Physics. 126: 224104. PMID 17581041 DOI: 10.1063/1.2746026  1
2007 Mo Y, Gao J. Theoretical analysis of the rotational barrier of ethane. Accounts of Chemical Research. 40: 113-9. PMID 17309192 DOI: 10.1021/ar068073w  1
2007 Beck JF, Mo Y. How resonance assists hydrogen bonding interactions: an energy decomposition analysis. Journal of Computational Chemistry. 28: 455-66. PMID 17143867 DOI: 10.1002/jcc.20523  1
2006 Yang J, Mo Y. Renner-Teller effect in C2H2+(X2Pi u) studied by rotationally resolved zero kinetic energy photoelectron spectroscopy. The Journal of Physical Chemistry. A. 110: 11001-9. PMID 16986832 DOI: 10.1021/jp063209t  1
2006 Brauer CS, Craddock MB, Kilian J, Grumstrup EM, Orilall MC, Mo Y, Gao J, Leopold KR. Amine-hydrogen halide complexes: experimental electric dipole moments and a theoretical decomposition of dipole moments and binding energies. The Journal of Physical Chemistry. A. 110: 10025-34. PMID 16913676 DOI: 10.1021/jp062101a  1
2006 Lin Y, Cao Z, Mo Y. Molecular dynamics simulations on the Escherichia coli ammonia channel protein AmtB: mechanism of ammonia/ammonium transport. Journal of the American Chemical Society. 128: 10876-84. PMID 16910683 DOI: 10.1021/ja0631549  0.76
2006 Mo Y. Probing the nature of hydrogen bonds in DNA base pairs. Journal of Molecular Modeling. 12: 665-72. PMID 16862447 DOI: 10.1007/s00894-005-0021-y  1
2006 Mo Y, Gao J. Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations. The Journal of Physical Chemistry. B. 110: 2976-80. PMID 16494296 DOI: 10.1021/jp057017u  1
2006 Mo Y. Why is the linking C-C bond in tetrahedranyltetrahedrane so short? Organic Letters. 8: 535-8. PMID 16435878 DOI: 10.1021/ol052921q  1
2006 Mo Y. Intramolecular electron transfer: Computational study based on the orbital deletion procedure (ODP) Current Organic Chemistry. 10: 779-790. DOI: 10.2174/138527206776818946  1
2006 Li J, Mo Y. Space-charge limiting currents in magnetically focused intense relativistic beams with an ion channel Physics of Plasmas. 13. DOI: 10.1063/1.2402915  0.32
2006 Mo Y. Probing the nature of hydrogen bonds in DNA base pairs Journal of Molecular Modeling. 12: 221-228. DOI: 10.1016/S1001-0521(06)60043-0  1
2006 Li J, Mo Y. Limiting currents in magnetically focused intense relativistic beams filled with background plasma 2006 Ieee International Vacuum Electronics Conference Held Jointly With 2006 Ieee International Vacuum Electron Sources, Ivec/Ivesc 2006. 111-112.  0.32
2005 Song L, Liu M, Wu W, Zhang Q, Mo Y. Origins of Rotational Barriers in Hydrogen Peroxide and Hydrazine. Journal of Chemical Theory and Computation. 1: 394-402. PMID 26641506 DOI: 10.1021/ct049843x  0.76
2005 Song L, Lin Y, Wu W, Zhang Q, Mo Y. Steric strain versus hyperconjugative stabilization in ethane congeners. The Journal of Physical Chemistry. A. 109: 2310-6. PMID 16839001 DOI: 10.1021/jp044700s  0.76
2005 Dworkin A, Naumann R, Seigfred C, Karty JM, Mo Y. Y-aromaticity: why is the trimethylenemethane dication more stable than the butadienyl dication? The Journal of Organic Chemistry. 70: 7605-16. PMID 16149789 DOI: 10.1021/jo0508090  1
2005 Zhou T, Mo Y, Zhou Z, Tsai K. Density functional study on dihydrogen activation at the H cluster in Fe-only hydrogenases. Inorganic Chemistry. 44: 4941-6. PMID 15998021 DOI: 10.1021/ic0484699  0.32
2005 Song L, Mo Y, Zhang Q, Wu W. XMVB: a program for ab initio nonorthogonal valence bond computations. Journal of Computational Chemistry. 26: 514-21. PMID 15704237 DOI: 10.1002/jcc.20187  0.76
2004 Mo Y. Resonance effect in the allyl cation and anion: a revisit. The Journal of Organic Chemistry. 69: 5563-7. PMID 15307724 DOI: 10.1021/jo049822v  1
2004 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. Angewandte Chemie (International Ed. in English). 43: 1986-90. PMID 15065281 DOI: 10.1002/anie.200352931  0.76
2004 Mo Y, Song L, Wu W, Zhang Q. Charge transfer in the electron donor-acceptor complex BH3NH3. Journal of the American Chemical Society. 126: 3974-82. PMID 15038752 DOI: 10.1021/ja039778l  0.76
2004 Zhou T, Mo Y, Liu A, Zhou Z, Tsai KR. Enzymatic mechanism of Fe-only hydrogenase: density functional study on H-H making/breaking at the diiron cluster with concerted proton and electron transfers. Inorganic Chemistry. 43: 923-30. PMID 14753812 DOI: 10.1021/ic0342301  0.32
2004 Zhang Y, Mo Y. Study on the characteristics of the rib-loaded disk-loaded waveguide International Journal of Infrared and Millimeter Waves. 25: 787-798. DOI: 10.1023/B:IJIM.0000027579.91801.cd  0.32
2003 Mo Y. Geometrical optimization for strictly localized structures Journal of Chemical Physics. 119: 1300-1306. DOI: 10.1063/1.1580094  1
2002 Mo Y, Subramanian G, Gao J, Ferguson DM. Cation-pi interactions: an energy decomposition analysis and its implication in delta-opioid receptor-ligand binding. Journal of the American Chemical Society. 124: 4832-7. PMID 11971733 DOI: 10.1021/ja0174433  1
2002 Zhang Y, Mo Y. Modeling of finite size vane-loaded helix slow-wave structures Dianzi Keji Daxue Xuebao/Journal of the University of Electronic Science and Technology of China. 31: 479.  0.32
2001 Mo Y, Gao J. Polarization and charge-transfer effects in Lewis acid-base complexes Journal of Physical Chemistry A. 105: 6530-6536. DOI: 10.1021/jp010348w  1
2000 Li D, Lin Y, Lin W, Zhuang F, Shi Z, Guo X, Xu D, Yang X, Lin J, Zhang J, Mo Y, Lai F. [Separation of thoracopagus conjoined twins]. Zhonghua Wai Ke Za Zhi [Chinese Journal of Surgery]. 38: 61-3. PMID 11831991  0.76
2000 Mo Y, Suzuki T. Vector correlation in molecular photodissociation: Quantum mechanical expression and comparison with the formal expansion formula Journal of Chemical Physics. 112: 3463-3473.  1
2000 Mo Y, Gao J. An ab initio molecular orbital-valence bond (MOVB) method for simulating chemical reactions in solution Journal of Physical Chemistry A. 104: 3012-3020.  1
2000 Mo Y, Gao J. Ab Initio QM/MM Simulations with a Molecular Orbital-Valence Bond (MOVB) Method: Application to an SN2 Reaction in Water Journal of Computational Chemistry. 21: 1458-1469.  1
1999 Mo Y, Zhang Y, Gao J. A simple electrostatic model for trisilylamine: Theoretical examinations of the n→σ* negative hyperconjugation, p(π)→d(π) bonding, and stereoelectronic interaction Journal of the American Chemical Society. 121: 5737-5742. DOI: 10.1021/ja9904742  1
1999 Zhou T, Mo Y. A new theory for symmetry orbital and tensor (II) - Symmetric reduction of molecular integrals and self-consistent field calculations Science in China, Series B: Chemistry. 42: 40-42.  1
1999 Mo Y, Peyerimhoff SD. Theoretical analysis of the internal rotation in aminoborane and borylphosphine Theoretical Chemistry Accounts. 101: 311-318.  1
1999 Zhou T, Mo Y. General method for symmetry orbitals and tensors in electronic structure calculations Journal of Computational Chemistry. 20: 305-321.  1
1998 Mo Y, Peyerimhoff SD. Theoretical analysis of electronic delocalization Journal of Chemical Physics. 109: 1687-1697. DOI: 10.1063/1.476742  1
1998 Mo Y, Suzuki T. Quantal and semiclassical analysis of vector correlation in molecular photodissociation Journal of Chemical Physics. 108: 6780-6789.  1
1998 Mo Y, Xia Y, Wu W. A nucleation mechanism for diamond film deposited on alumina substrates by microwave plasma CVD Journal of Crystal Growth. 191: 459-465.  0.48
1998 Mo Y, Zou L, Zhao Y. Tribological principle of wear - Self - Compensation Run Hua Yu Mi Feng/Lubrication Engineering. 32-34.  0.36
1997 Li S, Guo Y, Mo Y. Studies on epidemic hemorrhagic fever among rats in Jianghan Plian, Hubei Province, China Zhonghua Yu Fang Yi Xue Za Zhi [Chinese Journal of Preventive Medicine]. 31: 137-139. PMID 9812588  0.32
1996 Mo Y, Lin Z. Theoretical study of conjugation, hyperconjugation, and steric effect in B2D4 (D=H, F, OH, NH2, and CH3) Journal of Chemical Physics. 105: 1046-1051.  1
1996 Guo Y, Li S, Mo Y. Rearrangement and selection hypothesis of learning and memory Acta Academiae Medicinae Hubei. 17: 225.  0.32
1995 Mo Y, Zhang Q. Model to study delocalization Journal of the Chemical Society, Faraday Transactions. 91: 241-243. DOI: 10.1039/FT9959100241  1
1995 Mo Y, Zhang Q. The correlation between theoretical and experimentally estimated resonance energies Journal of Molecular Structure: Theochem. 357: 171-176. DOI: 10.1016/0166-1280(95)04274-A  1
1995 Mo Y, Zhang Q. Bonding features of LiH: A VBSCF study Journal of Physical Chemistry. 99: 8535-8540.  1
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