| Year |
Citation |
Score |
| 2024 |
Lin X, Lu X, Tang S, Wu W, Mo Y. Multiconfigurational actinide nitrides assisted by double Möbius aromaticity. Chemical Science. 15: 8216-8226. PMID 38817572 DOI: 10.1039/d4sc01549e |
0.364 |
|
| 2023 |
Li J, Feng Q, Wang C, Mo Y. On the nature of inter-anion coinage bonds. Physical Chemistry Chemical Physics : Pccp. PMID 37227190 DOI: 10.1039/d3cp00978e |
0.395 |
|
| 2023 |
Lin X, Wu W, Mo Y. Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity. Journal of the American Chemical Society. PMID 36977280 DOI: 10.1021/jacs.3c00907 |
0.348 |
|
| 2022 |
Li J, Wang C, Mo Y. Selectivity Rule of Cryptands for Anions: Molecular Rigidity and Bonding Site. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 36538660 DOI: 10.1002/chem.202203558 |
0.327 |
|
| 2022 |
Mo Y, Danovich D, Shaik S. Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods. Journal of Molecular Modeling. 28: 331. PMID 36151485 DOI: 10.1007/s00894-022-05330-5 |
0.32 |
|
| 2022 |
Lin X, Tian W, Wu W, Mo Y. Evidence for π→d bonding in transition metal carbene compounds (LMCHR) and its decisive role in the α-agostic effect. Physical Chemistry Chemical Physics : Pccp. PMID 36128880 DOI: 10.1039/d2cp03870f |
0.323 |
|
| 2022 |
Mo Y, Danovich D, Shaik S. The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods. Journal of Molecular Modeling. 28: 274. PMID 36006511 DOI: 10.1007/s00894-022-05187-8 |
0.414 |
|
| 2022 |
Lin X, Mo Y. On the Bonding Nature in the Crystalline Tri-Thorium Cluster: Core-Shell Syngenetic σ-Aromaticity. Angewandte Chemie (International Ed. in English). PMID 35856937 DOI: 10.1002/anie.202209658 |
0.359 |
|
| 2022 |
Fan D, Du J, Dang J, Wang C, Mo Y. The strength and selectivity of perfluorinated nano-hoops and buckybowls for anion binding and the nature of anion-π interactions. Journal of Computational Chemistry. PMID 35147229 DOI: 10.1002/jcc.26820 |
0.305 |
|
| 2022 |
Lin X, Mo Y. Partial Double Metal-Carbon Bonding Model in Transition Metal Methyl Compounds. Inorganic Chemistry. PMID 35104122 DOI: 10.1021/acs.inorgchem.1c03619 |
0.367 |
|
| 2021 |
Fan D, Chen L, Wang C, Yin S, Mo Y. Inter-anion chalcogen bonds: Are they anti-electrostatic in nature? The Journal of Chemical Physics. 155: 234302. PMID 34937369 DOI: 10.1063/5.0076872 |
0.392 |
|
| 2021 |
Chen L, Feng Q, Wang C, Yin S, Mo Y. Classical Electrostatics Remains the Driving Force for Interanion Hydrogen and Halogen Bonding. The Journal of Physical Chemistry. A. PMID 34818021 DOI: 10.1021/acs.jpca.1c09250 |
0.374 |
|
| 2021 |
Chen L, Dang J, Du J, Wang C, Mo Y. Hydrogen and Halogen Bonding in Homogeneous External Electric Fields: Modulating the Bond Strengths. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34319620 DOI: 10.1002/chem.202102284 |
0.402 |
|
| 2021 |
Inscoe B, Rathnayake H, Mo Y. Role of Charge Transfer in Halogen Bonding. The Journal of Physical Chemistry. A. PMID 33797922 DOI: 10.1021/acs.jpca.1c01412 |
0.401 |
|
| 2020 |
Du J, Wang C, Yin S, Wang W, Mo Y. Resonance-assisted/impaired anion-π interaction: towards the design of novel anion receptors. Rsc Advances. 10: 36181-36191. PMID 35517107 DOI: 10.1039/d0ra07877h |
0.33 |
|
| 2020 |
Lin X, Mo Y. Resonance-Assisted but Antielectrostatic Intramolecular Au···H-O Hydrogen Bonding in Gold(I) Complexes: A Computational Verification. Inorganic Chemistry. PMID 33338377 DOI: 10.1021/acs.inorgchem.0c03252 |
0.373 |
|
| 2020 |
Qi M, Tang C, Zhou Z, Ma F, Mo Y. Electride-Sponsored Radical-Controlled CO2 Reduction to Organic Acids: A Computational Design. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32181931 DOI: 10.1002/Chem.202000092 |
0.336 |
|
| 2020 |
Lin X, Wu W, Mo Y. A theoretical perspective of the agostic effect in early transition metal compounds Coordination Chemistry Reviews. 419: 213401. DOI: 10.1016/J.Ccr.2020.213401 |
0.421 |
|
| 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 |
0.472 |
|
| 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 |
0.382 |
|
| 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 |
0.498 |
|
| 2019 |
Smith CJ, Huff AK, Zhang H, Mo Y, Leopold KR. A strong dependence of the CH internal rotation barrier on conformation in thioacetic acid: Microwave measurements and an energy decomposition analysis. The Journal of Chemical Physics. 150: 134302. PMID 30954056 DOI: 10.1063/1.5087718 |
0.341 |
|
| 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 |
0.359 |
|
| 2019 |
Zhang C, Wang Z, Song J, Li C, Mo Y. Bonding and Diels–Alder reactions of substituted 2-borabicyclo(1.1.0)but-1(3)-enes: a theoretical study Theoretical Chemistry Accounts. 138. DOI: 10.1007/S00214-019-2491-5 |
0.447 |
|
| 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 |
0.408 |
|
| 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 |
0.406 |
|
| 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 |
0.469 |
|
| 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 |
0.492 |
|
| 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 |
0.471 |
|
| 2018 |
Zhang H, Wu W, Mo Y. Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory Tetrahedron. 74: 4791-4798. DOI: 10.1016/J.Tet.2018.07.037 |
0.417 |
|
| 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 |
0.453 |
|
| 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 |
0.472 |
|
| 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 |
0.468 |
|
| 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 |
0.471 |
|
| 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 |
0.376 |
|
| 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 |
0.454 |
|
| 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 |
0.496 |
|
| 2017 |
Zhang H, Wu W, Mo Y. Study of proton-coupled electron transfer (PCET) with four explicit diabatic states at the ab initio level Computational and Theoretical Chemistry. 1116: 50-58. DOI: 10.1016/J.Comptc.2017.02.005 |
0.386 |
|
| 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 |
0.487 |
|
| 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 |
0.482 |
|
| 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 |
0.492 |
|
| 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 |
0.467 |
|
| 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 |
0.391 |
|
| 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 |
0.337 |
|
| 2016 |
Zhang X, Zhao Y, Duan X, Zhang HN, Cao Z, Mo Y. Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study Journal of Theoretical and Computational Chemistry. 15: 1650066. DOI: 10.1142/S0219633616500668 |
0.397 |
|
| 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 |
0.483 |
|
| 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 |
0.787 |
|
| 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 |
0.314 |
|
| 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 |
0.331 |
|
| 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 |
0.304 |
|
| 2015 |
Zhou J, Wu R, Wang B, Cao Z, Yan H, Mo Y. Proton-Shuttle-Assisted Heterolytic Carbon-Carbon Bond Cleavage and Formation Acs Catalysis. 5: 2805-2813. DOI: 10.1021/Acscatal.5B00079 |
0.407 |
|
| 2015 |
Chen Z, Ying F, Chen X, Song J, Su P, Song L, Mo Y, Zhang Q, Wu W. XMVB 2.0: A new version of Xiamen Valence Bond program International Journal of Quantum Chemistry. 115: 731-737. DOI: 10.1002/Qua.24855 |
0.406 |
|
| 2015 |
Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions# Journal of Computational Chemistry. DOI: 10.1002/jcc.23946 |
0.733 |
|
| 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 |
0.492 |
|
| 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 |
0.323 |
|
| 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 |
0.753 |
|
| 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 |
0.481 |
|
| 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 |
0.783 |
|
| 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 |
0.784 |
|
| 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 |
0.351 |
|
| 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 |
0.437 |
|
| 2014 |
Wang C, Danovich D, Mo Y, Shaik S. On the nature of the halogen bond Journal of Chemical Theory and Computation. 10: 3726-3737. DOI: 10.1021/ct500422t |
0.32 |
|
| 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 |
0.4 |
|
| 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 |
0.315 |
|
| 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 |
0.304 |
|
| 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 |
0.318 |
|
| 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 |
0.427 |
|
| 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 |
0.448 |
|
| 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 |
0.551 |
|
| 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 |
0.328 |
|
| 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 |
0.48 |
|
| 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 |
0.473 |
|
| 2012 |
Jia JF, Wu HS, Mo Y. The generalized block-localized wavefunction method: a case study on the conformational preference and C-O rotational barrier of formic acid. The Journal of Chemical Physics. 136: 144315. PMID 22502526 DOI: 10.1063/1.3702630 |
0.416 |
|
| 2012 |
Jia J, Wu H, Chen Z, Mo Y. Elucidation of the Forces Governing the Stereochemistry of Biphenyl European Journal of Organic Chemistry. 2013: 611-616. DOI: 10.1002/Ejoc.201201273 |
0.43 |
|
| 2012 |
Rawlings RE, McKerlie AK, Bates DJ, Mo Y, Karty JM. Origin of the S N2 benzylic effect: Contributions by π delocalization and field/inductive effects European Journal of Organic Chemistry. 5991-6004. DOI: 10.1002/Ejoc.201200880 |
0.392 |
|
| 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 |
0.31 |
|
| 2011 |
Steinmann SN, Mo Y, Corminboeuf C. How do electron localization functions describe π-electron delocalization? Physical Chemistry Chemical Physics : Pccp. 13: 20584-92. PMID 21660323 DOI: 10.1039/C1Cp21055F |
0.401 |
|
| 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 |
0.461 |
|
| 2011 |
Mo Y, Bao P, Gao J. Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 6760-75. PMID 21369567 DOI: 10.1039/C0Cp02206C |
0.439 |
|
| 2011 |
Steinmann SN, Vogel P, Mo Y, Corminboeuf C. The norbornene mystery revealed. Chemical Communications (Cambridge, England). 47: 227-9. PMID 20577683 DOI: 10.1039/C0Cc00601G |
0.382 |
|
| 2011 |
Mo Y. Rotational barriers in alkanes Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 164-171. DOI: 10.1002/Wcms.22 |
0.461 |
|
| 2010 |
Gao J, Cembran A, Mo Y. Generalized X-Pol Theory and Charge Delocalization States. Journal of Chemical Theory and Computation. 6: 2402-10. PMID 26613495 DOI: 10.1021/Ct100292G |
0.379 |
|
| 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 |
0.316 |
|
| 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 DOI: 10.1039/B924586C |
0.306 |
|
| 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 |
0.516 |
|
| 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 |
0.43 |
|
| 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 |
0.394 |
|
| 2010 |
Mo Y, Hiberty PC, von Ragué Schleyer P. How to properly compute the resonance energy within the ab initio valence bond theory: A response to the ZHJVL paper Theoretical Chemistry Accounts. 127: 27-38. DOI: 10.1007/S00214-010-0794-7 |
0.39 |
|
| 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 |
0.441 |
|
| 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 |
0.397 |
|
| 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 |
0.326 |
|
| 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 |
0.412 |
|
| 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 |
0.348 |
|
| 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 |
0.361 |
|
| 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 |
0.492 |
|
| 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 |
0.378 |
|
| 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 |
0.538 |
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| 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 |
0.354 |
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| 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 |
0.382 |
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| 2008 |
NAKASHIMA K, ZHANG X, XIANG M, LIN Y, LIN M, MO Y. BLOCK-LOCALIZED WAVEFUNCTION ENERGY DECOMPOSITION (BLW-ED) ANALYSIS OF σ/π INTERACTIONS IN METAL-CARBONYL BONDING Journal of Theoretical and Computational Chemistry. 7: 639-654. DOI: 10.1142/S0219633608004027 |
0.578 |
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| 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 |
0.561 |
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| 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 |
0.469 |
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| 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 |
0.37 |
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| 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 |
0.354 |
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| 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 |
0.506 |
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| 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 |
0.435 |
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| 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 |
0.525 |
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| 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 |
0.508 |
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| 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 |
0.348 |
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| 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 |
0.397 |
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| 2006 |
Mo Y, von Ragué Schleyer P. An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energies. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2009-20. PMID 16342222 DOI: 10.1002/Chem.200500376 |
0.427 |
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| 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 |
0.445 |
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| 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 |
0.542 |
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| 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 |
0.392 |
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| 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 |
0.437 |
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| 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 |
0.373 |
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| 2004 |
Mo Y, Jiao H, von Ragué Schleyer P. Hyperconjugation effect in substituted methyl boranes: an orbital deletion procedure analysis. The Journal of Organic Chemistry. 69: 3493-9. PMID 15132561 DOI: 10.1021/Jo035724I |
0.459 |
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| 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 |
0.403 |
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| 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 |
0.312 |
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| 2003 |
Mo Y, Wu W, Zhang Q. Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure The Journal of Chemical Physics. 119: 6448-6456. DOI: 10.1063/1.1604376 |
0.372 |
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| 2003 |
Mo Y, Schleyer PvR, 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) The Journal of Physical Chemistry A. 107: 10011-10018. DOI: 10.1021/Jp036560C |
0.388 |
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| 2003 |
Gao J, Garcia-Viloca M, Poulsen TD, Mo Y. Solvent effects, reaction coordinates, and reorganization energies on nucleophilic substitution reactions in aqueous solution☆ Advances in Physical Organic Chemistry. 38: 161-181. DOI: 10.1016/S0065-3160(03)38005-0 |
0.382 |
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| 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 |
0.373 |
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| 2002 |
MO Y, SONG L, WU W, CAO Z, ZHANG Q. ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY Journal of Theoretical and Computational Chemistry. 1: 137-151. DOI: 10.1142/S0219633602000099 |
0.375 |
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| 2001 |
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. Journal of the American Chemical Society. 123: 3974-3979. PMID 11457147 DOI: 10.1021/Ja001369R |
0.303 |
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| 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 |
0.452 |
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| 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 |
0.305 |
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| 2000 |
Wu N, Mo Y, Gao J, Pai EF. Electrostatic stress in catalysis: Structure and mechanism of the enzyme orotidine monophosphate decarboxylase Proceedings of the National Academy of Sciences of the United States of America. 97: 2017-2022. PMID 10681441 DOI: 10.1073/Pnas.050417797 |
0.314 |
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| 2000 |
Mo Y, Gao J, Peyerimhoff SD. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach The Journal of Chemical Physics. 112: 5530-5538. DOI: 10.1063/1.481185 |
0.418 |
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| 2000 |
Mo Y, Gao J. An Ab Initio Molecular Orbital−Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution The Journal of Physical Chemistry A. 104: 3012-3020. DOI: 10.1021/Jp994053I |
0.454 |
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| 2000 |
Zhou T, Liu A, Mo Y, Zhang H. Sequential Mechanism of Methane Dehydrogenation over Metal (Mo or W) Oxide and Carbide Catalysts† The Journal of Physical Chemistry A. 104: 4505-4513. DOI: 10.1021/Jp9929622 |
0.32 |
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| 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. DOI: 10.1002/1096-987X(200012)21:16<1458::Aid-Jcc4>3.0.Co;2-2 |
0.411 |
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| 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. |
0.34 |
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| 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 |
0.496 |
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| 1999 |
Mo Y, Peyerimhoff SD. Theoretical analysis of the internal rotation in aminoborane and borylphosphine Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 101: 311-318. DOI: 10.1007/S002140050446 |
0.404 |
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| 1999 |
Mo Y, Lin M, Wu W, Zhang Q, Schleyer PvR. Orbital deletion procedure and its applications Science in China Series B: Chemistry. 42: 253-260. DOI: 10.1007/Bf02874240 |
0.377 |
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| 1999 |
Mo Y, Peyerimhoff SD. Theoretical analysis of the internal rotation in aminoborane and borylphosphine Theoretical Chemistry Accounts. 101: 311-318. |
0.331 |
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| 1998 |
Mo Y, Peyerimhoff SD. Theoretical analysis of electronic delocalization Journal of Chemical Physics. 109: 1687-1697. DOI: 10.1063/1.476742 |
0.412 |
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| 1997 |
Jiao H, Von Ragué Schleyer P, Mo Y, McAllister MA, Tidwell TT. Magnetic evidence for the aromaticity and antiaromaticity of charged fluorenyl, indenyl, and cyclopentadienyl systems Journal of the American Chemical Society. 119: 7075-7083. DOI: 10.1021/Ja970380X |
0.302 |
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| 1997 |
Mo Y, Schleyer PvR, Jiao H, Lin Z. Quantitative evaluation of hyperconjugation in the cyclopropylcarbinyl cation and in cyclopropylborane Chemical Physics Letters. 280: 439-443. DOI: 10.1016/S0009-2614(97)01195-0 |
0.328 |
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| 1997 |
Minyaev RM, Quapp W, Subramanian G, Schleyer PvR, Mo Y. Internal conrotation and disrotation in H2BCH2BH2 and diborylmethane 1,3 H exchange Journal of Computational Chemistry. 18: 1792-1803. DOI: 10.1002/(Sici)1096-987X(19971115)18:14<1792::Aid-Jcc8>3.0.Co;2-F |
0.441 |
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| 1996 |
Mo Y, Lin Z, Wu W, Zhang Q. Bond-Distorted Orbitals and Effects of Hybridization and Resonance on C−C Bond Lengths The Journal of Physical Chemistry. 100: 11569-11572. DOI: 10.1021/Jp953433A |
0.362 |
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| 1994 |
Mo Y, Wu W, Zhang Q. Valence bond studies of N2O4 Journal of Molecular Structure: Theochem. 315: 173-178. DOI: 10.1016/0166-1280(94)03778-J |
0.367 |
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