Ming Wah Wong
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Engineering Computer Science
Ming Wah Wong's Degrees
- PhD Computer Science Stanford University
- Masters Electrical Engineering University of California, Berkeley
- Bachelors Computer Engineering University of California, Berkeley
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(Suggest an Edit or Addition)Ming Wah Wong's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Vibrational frequency prediction using density functional theory (1996) (862)
- Solvent effects. 1. The mediation of electrostatic effects by solvents (1991) (730)
- Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies (1993) (527)
- Solvent effects. 3. Tautomeric equilibria of formamide and 2-pyridone in the gas phase and solution: an ab initio SCRF study (1992) (364)
- Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application (1991) (261)
- Solvent effects. 2. Medium effect on the structure, energy, charge density, and vibrational frequencies of sulfamic acid (1992) (257)
- Oxyanion hole stabilization by C-H···O interaction in a transition state--a three-point interaction model for Cinchona alkaloid-catalyzed asymmetric methanolysis of meso-cyclic anhydrides. (2013) (126)
- Prediction of a Metastable Helium Compound: HHeF (2000) (122)
- Column Characterization and Selection Systems in Reversed-Phase High-Performance Liquid Chromatography. (2019) (121)
- Synthesis of a chiral quaternary carbon center bearing a fluorine atom: enantio- and diastereoselective guanidine-catalyzed addition of fluorocarbon nucleophiles. (2009) (120)
- Multiphoton harvesting metal–organic frameworks (2015) (119)
- Diallyl Trisulfide Is a Fast H2S Donor, but Diallyl Disulfide Is a Slow One: The Reaction Pathways and Intermediates of Glutathione with Polysulfides. (2015) (113)
- Saturated hydrocarbon-benzene complexes: theoretical study of cooperative CH/pi interactions. (2006) (108)
- Tautomeric equilibrium and hydrogen shifts of tetrazole in the gas phase and in solution (1993) (106)
- Fluoride Ion Receptors Based on Dipyrrolyl Derivatives Bearing Electron-Withdrawing Groups: Synthesis, Optical and Electrochemical Sensing, and Computational Studies (2004) (102)
- RADICAL ADDITION TO ALKENES : FURTHER ASSESSMENT OF THEORETICAL PROCEDURES (1998) (102)
- Selective fluorination of alkyl C-H bonds via photocatalysis. (2014) (97)
- The prediction of vibrational frequencies of inorganic molecules using density functional theory (1998) (96)
- Anion texturing towards dendrite-free Zn anode for aqueous rechargeable battery. (2020) (93)
- Radical addition to alkenes: An assessment of theoretical procedures (1995) (89)
- Ab initio calculation of molar volumes: Comparison with experiment and use in solvation models (1995) (78)
- Interconversions of Phenylcarbene, Cycloheptatetraene, Fulvenallene, and Benzocyclopropene. A Theoretical Study of the C(7)H(6) Energy Surface. (1996) (73)
- β-Amino acid catalyzed asymmetric Michael additions: design of organocatalysts with catalytic acid/base dyad inspired by serine proteases. (2011) (67)
- Highly diastereoselective and enantioselective direct organocatalytic anti-selective Mannich reactions employing N-tosylimines. (2007) (66)
- Direct asymmetric aldol reactions between aldehydes and ketones catalyzed by L-tryptophan in the presence of water. (2010) (66)
- COMPARISON OF THE ADDITION OF CH3., CH2OH., AND CH2CN. RADICALS TO SUBSTITUTED ALKENES : A THEORETICAL STUDY OF THE REACTION MECHANISM (1994) (65)
- Diastereo- and Atroposelective Synthesis of Bridged Biaryls Bearing an Eight-Membered Lactone through an Organocatalytic Cascade. (2019) (61)
- 6-311G(MC)(d,p): a second-row analogue of the 6-311G(d,p) basis set. Calculated heats of formation for second-row hydrides (1988) (60)
- The structure and stability of the O2+2 dication: a dramatic failure of Møller—Plesset perturbation theory (1991) (59)
- Synthesis, structure and dehydrogenation of magnesium amidoborane monoammoniate. (2010) (57)
- Solvent effects. IV: Effect of solvent on the E/Z energy difference for methyl formate and methyl acetate (1993) (56)
- Structure of acetamide : planar or nonplanar ? (1992) (54)
- Isoelectronic analogs of molecular nitrogen: Tightly bound multiply charged species (1989) (53)
- Mechanistic insights into bicyclic guanidine-catalyzed reactions from microscopic and macroscopic perspectives. (2015) (50)
- Prediction of corrosion inhibition efficiency of pyridines and quinolines on an iron surface using machine learning-powered quantitative structure-property relationships (2020) (49)
- Desymmetrizing Enantio- and Diastereoselective Selenoetherification through Supramolecular Catalysis (2018) (43)
- Anion Texturing Towards Dendrite‐Free Zn Anode for Aqueous Rechargeable Batteries (2021) (42)
- Isoelectronic analogs of phosphorus nitride: remarkably stable multiply charged cations (1990) (42)
- Mechanistic studies of the influence of halogen substituents on the corrosion inhibitive efficiency of selected imidazole molecules: A synergistic computational and experimental approach (2019) (42)
- Methane Dication: Planar but not Square (1989) (41)
- Cinchona Alkaloid-Squaramide Catalyzed Sulfa-Michael Addition Reaction: Mode of Bifunctional Activation and Origin of Stereoinduction. (2017) (41)
- Selective Bromination of sp3 C ? H Bonds by Organophotoredox Catalysis (2014) (40)
- Water helicate (H(2)O)(7), hosted by a diamondoid metal-organic framework. (2009) (40)
- 2-Pyridylnitrene−1,3-Diazacyclohepta-1,2,4,6-tetraene Rearrangements in the Trifluoromethyl-2-pyridyl Azide Series1a (1996) (39)
- Structures, bonding, and absorption spectra of amine-sulfur dioxide charge-transfer complexes (1992) (39)
- Sequential catalytic role of bifunctional bicyclic guanidine in asymmetric phospha-Michael reaction. (2011) (39)
- Reactivity of Carbenes and Ketenes in Low-Temperature Matrices. Carbene CO Trapping, Wolff Rearrangement, and Ketene−Pyridine Ylide (Zwitterion) Observation (1996) (39)
- Are polar interactions important in the addition of methyl radical to alkenes (1993) (38)
- In Silico Design of Halogen-Bonding-Based Organocatalyst for Diels-Alder Reaction, Claisen Rearrangement, and Cope-Type Hydroamination. (2016) (37)
- ACETYLKETENE : CONFORMATIONAL ISOMERISM AND PHOTOCHEMISTRY MATRIX ISOLATION INFRARED AND AB INITIO STUDIES (1995) (36)
- Iminoethenethiones, Rn=c=c=s - Characterization by Neutralization-Reionization Mass-Spectrometry and G2(Mp2) Theory (1994) (35)
- (S)-Proline-catalyzed nitro-Michael reactions: towards a better understanding of the catalytic mechanism and enantioselectivity. (2012) (33)
- ADDITION OF TERT-BUTYL RADICAL TO SUBSTITUTED ALKENES : A THEORETICAL STUDY OF THE REACTION MECHANISM (1994) (33)
- (Cyanovinyl)ketenes from azafulvenones. An apparent retro-Wolff rearrangement (1996) (33)
- Rapid and Visual Detection and Quantitation of Ethylene Released from Ripening Fruits: The New Use of Grubbs Catalyst. (2018) (32)
- Novel species for the sulfur zoo: isomers of S8 (2002) (32)
- Thermochemistry and ion-molecule reactions of isomeric C3H2.bul.+ cations (1993) (32)
- Atomic properties of N(2)O(4) based on its experimental charge density. (2002) (32)
- Origin of asymmetric induction in bicyclic guanidine-catalyzed thio-Michael reaction: a bifunctional mode of Lewis acid-Brønsted acid activation. (2012) (31)
- Thermochemistry of CH3CN, CH3NC, and Their Cyclic Isomers and Related Radicals, Cations, and Anions: Some Curious Discrepancies between Theory and Experiment (1998) (31)
- Asymmetric Michael Addition Using Bifunctional Bicyclic Guanidine Organocatalyst: A Theoretical Perspective (2014) (30)
- Interpretation of ANN‐based QSAR models for prediction of antioxidant activity of flavonoids (2018) (30)
- Structure and spectra of tetrasulfur S4 – an ab initio MO study (2003) (29)
- Cyanoketene and Iminopropadienones. (1997) (29)
- Structure of Nitrilimine - Allenic or Propargylic (1993) (29)
- Facile 1,3-Shift of Chlorine in a Chlorocarbonylketene (1998) (28)
- Multiply-charged cations: remarkable structures and stabilities (1988) (27)
- Ketene-Ketene Rearrangement: Substituent Effects on the 1,3-Migration in .alpha.-Oxo Ketenes (1994) (27)
- Quantum-Chemical Calculations of Sulfur-Rich Compounds (2003) (27)
- Monoammoniate of calcium amidoborane: synthesis, structure, and hydrogen-storage properties. (2012) (27)
- Multiply bonded argon-contained ions: structures and stabilities of XArn+ cations (X = B, C, N; n = 1-3) (1989) (27)
- 2-pyrazinylnitrene and 4-pyrimidylnitrene. Ring expansion to 1,3,5-triazacyclohepta-1,2,4,6-tetraene and ring opening to (2-Isocyanovinyl)carbodiimide. (2002) (27)
- Miscibility and Interactions in Blends and Complexes of Poly[2-(dimethylamino)ethyl methacrylate] with Poly(p-vinylphenol) (1999) (26)
- Tautomeric equilibria of pyridoxal-5'-phosphate (vitamin B6) and 3-hydroxypyridine derivatives: a theoretical study of solvation effects. (2003) (26)
- Multiply charged isoelectronic analogs of cyclopropenyl/propargyl cation: cyclic or open chain? (1989) (26)
- Speciation and Thermodynamics of Sulfur Vapor (2004) (25)
- Facile 1,3- and 1,5-Chlorine Migration. (1996) (25)
- Conformational analysis of meso- and (±)-2,3-dicyano-2,3-dicyclopropylbutane and 1,2-dicyanotetracyclopropylethane (2001) (25)
- Addition of Methyl Radical to Substituted Alkenes: A Theoretical Study of the Reaction Mechanism (1993) (25)
- Application of Halogen Bonding to Organocatalysis: A Theoretical Perspective (2020) (25)
- Substituted methylene dications (HCX2+): some remarkably short bonds to carbon (1987) (24)
- The ethyl dication (CH3CH2.bul.2+): classical (open) or nonclassical (bridged)? (1987) (24)
- Access to Enantiopure Triarylmethanes and 1,1-Diarylalkanes by NHC-Catalyzed Acylative Desymmetrization. (2017) (24)
- Monomer, dimers and trimers of cyanogen N-oxide, NC–CN→O. An X-ray, FVT-MS/IR and theoretical investigation (2000) (23)
- The thermal decomposition of thiirane: a mechanistic study by ab initio MO theory. (2002) (23)
- Nitrilimines: Evidence for the Allenic Structure in Solution, Experimental and Ab Initio Studies of the Barrier to Racemization, and First Diastereoselective (3 + 2)-Cycloaddition (1997) (22)
- Influence of Fluorine Substitution on the Unusual Solid-State [2 + 2] Photo-Cycloaddition Reaction between an Olefin and an Aromatic Ring (2015) (22)
- Theoretical investigation of the rotational barrier in allyl and 1,1,3,3-tetramethylallyl ions (1993) (21)
- Mechanism of metal chloride-promoted Mukaiyama aldol reactions. (2007) (21)
- Machine learning in prediction of intrinsic aqueous solubility of drug‐like compounds: Generalization, complexity, or predictive ability? (2020) (21)
- Polycarbon Disulfides SCnS (n = 1-3) and Their Protonated and Methylated Forms (HCnS2+ and CH3CnS2+): Tandem Mass Spectrometry and ab Initio MO Study (1995) (20)
- Non-Linear Quantitative Structure–Activity Relationships Modelling, Mechanistic Study and In-Silico Design of Flavonoids as Potent Antioxidants (2019) (20)
- A REMARKABLY STABLE LINEAR KETENIMINE (1995) (20)
- Nitrile N-Selenide (RC⋮NSe) and Isoselenocyanate (RNCSe) Neutrals and Radical Cations by Selenation of Nitriles and Isonitriles: Tandem Mass Spectrometry and ab Initio Studies (1998) (19)
- Halogen Bonding Induced Conjugate Addition of Thiophenes to Enones and Enals. (2019) (19)
- Protonated Forms of Iminopropadienones, RN:C:C:C:O, and Cyanoketenes: Combined ab initio MO and Mass Spectrometry Studies (1994) (18)
- Characterization of New Sulfide Ions (C2S3∙+) from Ethenedithione by Ion-Molecule Reactions (1999) (18)
- A Theoretical Study of the Properties and Reactivities of Ketene, Thioketene, and Selenoketene (2000) (18)
- Complexation of the vulcanization accelerator tetramethylthiuram disulfide and related molecules with zinc compounds including zinc oxide clusters (Zn4O4). (2008) (18)
- Vinylketene-Acylallene Rearrangement (1995) (18)
- Generation of nitrile N-selenides, RCNSe, as neutrals and radical cations in the gas phase (1998) (18)
- Interaction of ammonia borane with Li2NH and Li3N. (2010) (18)
- Structure of 4,4-Bisphenylsulfonyl-N,N-dimethylbutylamine: Interplay of Intramolecular C–H···N, C–H···O=S, and ?···? Interactions (2009) (17)
- Structures and vibrational spectra of the sulfur-rich oxides SnO (n = 4-9): the importance of pi*-pi* interactions. (2007) (17)
- povel isomers of hexasulfur: Prediction of a stable prism isomer and implications for the thermal reactivity of elemental sulfur. (2004) (16)
- Mechanism of halogen-catalyzed Mukaiyama aldol reactions: concerted or stepwise? (2008) (16)
- Singlet oxygen probes made simple: Anthracenylmethyl substituted fluorophores as reaction-based probes for detection and imaging of cellular 1O2 (2018) (16)
- Helides of carbon and silicon: an ab initio study of their geometric and electronic structures (1992) (16)
- How well can RMP4 theory treat homolytic fragmentations (1988) (16)
- Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer. (2018) (16)
- Dark‐Red O8 Molecules in Solid Oxygen: Rhomboid Clusters, Not S8‐Like Rings (2007) (16)
- The role of metal cation in electron-induced dissociation of tryptophan (2010) (16)
- Polycarbon sulfides CnS (n = 2–6) and corresponding hydrides HCnS.. Neutralization–reionization mass spectrometry and ab initio molecular orbital study (1995) (16)
- Preparation and Chemistry of an Unexpectedly Stable α‐Oxoketene−Pyridine Zwitterion, 2,2‐Bis(tert‐butylcarbonyl)‐1‐[4‐(dimethylamino)pyridinio]ethen‐1‐olate (2001) (15)
- Homolytic dissociation of the vulcanization accelerator tetramethylthiuram disulfide (TMTD) and structures and stabilities of the related radicals Me2NCSn* (n = 1-4). (2006) (15)
- Cu-Catalyzed [3 + 3] Cycloaddition of Isocyanoacetates with Aziridines and Stereoselective Access to α,γ-Diamino Acids. (2018) (15)
- Homolytic S-S bond dissociation of 11 bis(thiocarbonyl)disulfides R-C(=S)-S-S-C(=S)R and prediction of a novel rubber vulcanization accelerator. (2008) (15)
- Iodo-imidazolinium-Catalyzed Reduction of Quinoline by Hantzsch Ester: Halogen Bond or Brønsted Acid Catalysis. (2019) (15)
- Novel Heterocumulenes: Bisiminopropadienes and Linear Ketenimines (1996) (15)
- Remarkable stabilities of the diatomic multiply charged cations SiHe.cntdot.3+ and SiHe4+ (1988) (15)
- An Unexpected Effect of the Nature of the Collision Gas in Collisional Activation Mass Spectrometry (1996) (15)
- Facile uncatalyzed mukaiyama aldol reactions: an ab initio study of the effects of substituents. (2005) (14)
- The vinylketene-acylallene rearrangement: theory and experiment. (1997) (14)
- Interactions of zinc aqua complexes with ovalbumin at the forefront of the Zn2+/ZnO-OVO hybrid complex formation mechanism (2021) (14)
- Isomers of cyclo-heptasulfur and their coordination to Li(+): an ab initio molecular orbital study. (2005) (14)
- Electrophilic attack on sulfur-sulfur bonds: coordination of lithium cations to sulfur-rich molecules studied by ab initio MO methods. (2005) (14)
- Three-component reactions of isocyanoacetates, amines and 3-formylchromones initiated by an unexpected aza-Michael addition. (2017) (14)
- Coupling Reactions of Alkynyl Indoles and CO2 by Bicyclic Guanidine: Origin of Catalytic Activity? (2017) (13)
- Selenium Blue-α and -β: turning on the fluorescence of a pyrenyl fluorophore via oxidative cleavage of the Se–C bond by reactive oxygen species (2012) (13)
- Identification of singlet and triplet SCNO + cations in the gas phase: theory and experiment (1999) (13)
- Iminopropadienones, RN=C=C=C=O: Theory and experiment (1994) (13)
- A smartphone-based portable analytical system for on-site quantification of hypochlorite and its scavenging capacity of antioxidants (2019) (13)
- Neutralization-reionization of CH4+•: At which stage does fragmentation occur? (1989) (13)
- Atmosphere‐ and Temperature‐Controlled Regioselective Aminobromination of Olefins (2017) (13)
- Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes (2018) (12)
- Remarkably stable trications and tetractions: the triheliomethyl trication (CHe3˙3+) and tetraheliomethane tetraction (CHe44+) (1987) (12)
- A Stable Ketene−Pyridine Prereactive Intermediate: Experimental and Theoretical Identifications of the C3O2···Pyridine Complex† (2000) (12)
- Roles of C-H...O=S and pi-stacking interactions in the 2-bromoacrolein complex with N-tosyl-(S)-tryptophan-derived oxazaborolidinone catalyst. (2005) (12)
- CHARACTERIZATION OF NEW CUMULENES C2NX2 (X = O OR S) : TANDEM MASS SPECTROMETRY AND AB INITIO STUDIES (1996) (12)
- Specific Interactions in Miscible Poly(p‐vinylphenol)/Poly(N‐methyl‐3‐piperidinemethyl methacrylate) Blends (2001) (12)
- Ethenedithione (S=C=C=S): Does It Obey Hund's Rule? (1998) (12)
- Mesoionic pyridopyrimidinylium and pyridooxazinylium olates and non-mesoionic pyridopyrimidinones. Structures in the solid state, solution, and matrices (2000) (12)
- Carboxyketenes, methyleneketenes, vinylketenes, oxetanediones, ynols, and ylidic ketenes from Meldrum's acid derivatives. (2007) (12)
- Synthesis of N-Confused Porphyrin Analogues by beta-Azafulvenone Tetramerization. (1996) (11)
- Substituent Effects on Ring Opening of 2-Furylcarbenes: An ab Initio Study (1999) (11)
- Anion recognition by azophenol thiourea-based chromogenic sensors: a combined DFT and molecular dynamics investigation (2012) (11)
- Oxygen-initiated stereoselective thermal isomerisation of a cyclobutane derivative in the solid state. (2014) (11)
- Coordination of Li+, Ca+, V+, and Cu+ to the Molecules S8 and S4 –A Computational Study (2005) (11)
- Alkoxy isothiocyanates, RO-N=C=S (1999) (11)
- Does Halogen Bonding Promote Intersystem Crossing and Phosphorescence in Benzaldehyde (2018) (11)
- Novel heterocumulene (RN=C=C=C=X) and ketene rearrangements (1996) (11)
- Scaling of correlation basis set extension energies (2001) (10)
- Mechanistic investigation on the formation and dehydrogenation of calcium amidoborane ammoniate. (2012) (10)
- Multiply-charged helium-containing cations: HeCO2+, HeCF3+ and HeCNe4+ (1987) (10)
- Stereochemistry of Radical Halogenation Reactions. An ab Initio Molecular Orbital Study (2001) (10)
- Structures of the trisulfur oxides S3O and S3O.+: branched rings, not open chains. (2005) (10)
- Unconventional Bifunctional Lewis-Brønsted Acid Activation Mode in Bicyclic Guanidine-Catalyzed Conjugate Addition Reactions (2015) (10)
- Roles of electrostatic interaction and dispersion in CH···CH, CH···π, and π···π ethylene dimers (2014) (10)
- Photochemistry of deuterated acetylketenes: Matrix isolation infrared spectroscopic and ab initio studies (1996) (9)
- Formation and characterization of methoxy isothiocyanate (CH3ONCS) and methyl cyanate N-sulfide (CH3OCN+–S–) as radical cations and neutrals in the gas phase (1999) (9)
- Site specificity of halogen bonding involving aromatic acceptors. (2018) (9)
- Carboxy(vinyl)ketene intermediates in the thermolysis of methylthio- and methoxy-substituted Meldrum’s acid derivatives (1998) (9)
- Automatic Conformational Search of Transition States for Catalytic Reactions Using Genetic Algorithm. (2019) (8)
- Potency Increase of Spiroketal Analogs of Membrane Inserting Indolyl Mannich Base Antimycobacterials Is Due to Acquisition of MmpL3 Inhibition. (2020) (8)
- Addition: Column Characterization and Selection Systems in Reversed-Phase High-Performance Liquid Chromatography. (2019) (8)
- The use of 1,2-shifts in carbenes and nitrenes in the generation of novel heterocumulenes (1995) (8)
- The [HCS]+ and [H2CS]2+ potential energy surfaces: Predictions of bridged equilibrium structures (1988) (8)
- Selective Fluorination of Alkyl C—H Bonds via Photocatalysis. (2014) (7)
- Pentanidium-Catalyzed Asymmetric Phase-Transfer Conjugate Addition: Prediction of Stereoselectivity via DFT Calculations and Docking Sampling of Transition States, and Origin of Stereoselectivity (2016) (7)
- Preparation and characterization of Cr(CO)(4)dpp (chromium tetracarbonyl 2,3-bis(2'-pyridyl)pyrazine) adsorbed on silver nanoparticles. (2005) (7)
- Improved synthesis dimethylhomoecoerdianthrone (HOCD) and its functionalization through facile amination reactions (2016) (7)
- Simple models for describing the fragmentation behavior of multiply charged cations (1988) (7)
- Structures and stabilities of [C3H2]+• and [C3H2]2+ ions (1989) (7)
- The thermal fragmentation of 1,6-dioxa-6a(lamda)4-thiapentalenes: formation of acylthioketenes and thioacylketenes (2001) (6)
- Thermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO− and ONOOH (2005) (6)
- Matrix isolation and infrared spectrum of thioformyl cyanide (1993) (6)
- Affinity of Antifungal Isoxazolo[3,4-b]pyridine-3(1H)-Ones to Phospholipids in Immobilized Artificial Membrane (IAM) Chromatography (2020) (6)
- The structure of the C2H2+4 dication (1987) (6)
- Quantitative Structure–Retention Relationships with Non-Linear Programming for Prediction of Chromatographic Elution Order (2019) (6)
- Computational Design of Thiourea-based Cyclophane Sensors for Small Anions (2012) (5)
- Photo-induced C–H bond activation of N,N′-dialkylethylenediamine upon aza-Michael addition to 1,8-pyrenedione: facile synthesis of fluorescent pyrene derivatives (2018) (5)
- An ab initio MO Study of the Gas‐Phase Reactions 2 SF2 → FS−SF3 → S=SF4 − Molecular Structures, Reaction Enthalpies and Activation Energies (2001) (5)
- A theoretical study of the C3H42+ potential energy surface (1989) (5)
- The Elusive Ethenediselone, Se=C=C=Se (2014) (5)
- Dietary Flavonoids Scavenge Hypochlorous Acid via Chlorination on A- and C-Rings as Primary Reaction Sites: Structure and Reactivity Relationship. (2019) (5)
- Mechanistic Chromatographic Column Characterization for the Analysis of Flavonoids Using Quantitative Structure-Retention Relationships Based on Density Functional Theory (2020) (5)
- Mesoions and ketene valence isomers. Pyrrolo[1,2-a]pyridinylium olates and (2-pyridyl)carbonylketenes (2000) (5)
- Modeling halogen bonding with planewave density functional theory: Accuracy and challenges (2019) (5)
- Reaction of the radical pair NO2* and CO3*- with 2-[6-(4'-amino)phenoxy-3H-xanthen-3-on-9-yl]benzoic acid (APF). (2007) (5)
- Guanidine-catalyzed asymmetric Strecker reaction: modes of activation and origin of stereoselectivity (2016) (5)
- The vinyl dication (CH2CH2+: classical or bridged? (1988) (4)
- Characterization of C2S4·+ isomers by mass spectrometry and ab initio molecular orbital calculations (2001) (4)
- Bicyclic Guanidine-Catalyzed Asymmetric Cycloaddition Reaction of Anthrones-Bifunctional Binding Modes and Origin of Stereoselectivity. (2020) (4)
- Prediction of Chromatographic Elution Order of Analytical Mixtures Based on Quantitative Structure-Retention Relationships and Multi-Objective Optimization (2020) (4)
- Rotational isomerism and crystal structures of 2,2′-diphenyl-2,2′-bi-1,3-dithianyl and 2,2′-diphenyl-2,2′-bi-1,3-dioxolanyl (2000) (4)
- From Molecular Complexes to Zwitterions and Final Products. Reactions between C3O2 and Amines (2002) (4)
- Gauche/Trans Equilibria of 2,2‘-Bi-1,3-dioxepanyl and 2,2‘-Bi-1,3-dithiepanyl in Different MediaTheory and Experiment (2004) (3)
- Asymmetric Nucleophilic Allylation of α-Chloro Glycinate via Squaramide Anion-Abstraction Catalysis: SN1 or SN2 Mechanism, or Both? (2021) (3)
- Dark-red O(8) molecules in solid oxygen: rhomboid clusters, not S(8)-like rings. (2007) (3)
- Radical Addition to Alkenes: A Theoretical Perspective (1998) (3)
- S3O2—an unusual structure with π*–π* interaction (2006) (3)
- Electrophilic Attack on Sulfur-Sulfur Bonds. 1. Protonation of Various Isomers of the Homoatomic Sulfur Molecules Sn (n ) 2-8) (2004) (3)
- π-Complexed polyfluoroarenes: a reactivity, bonding and spectroscopic study of (η6-C6F6)Cr(η6-C6H6) and related molecules (2011) (3)
- Theoretical Investigation of the Rotational Barrier in Allyl and 1,1,3, 3‐Tetramethylallyl Ions. (1993) (3)
- Solvent Effects. Part 3. Tautomeric Equilibria of Formamide and 2‐ Pyridone in the Gas Phase and Solution. An ab initio SCRF Study. (1992) (3)
- Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7) (2016) (2)
- Ab initio study on thermal decomposition of γ-butyrolactone (1999) (2)
- Structure of Acetamide: Planar or Nonplanar? (1992) (2)
- Characterization of Cyanogen N‐Oxide Radical Cation (NCCNO.+) in the Gas Phase by Tandem Mass Spectrometry Methodologies and ab initio Calculations. (1998) (2)
- Tailoring long-range superlattice chirality in molecular self-assemblies via weak fluorine-mediated interactions. (2021) (2)
- Gauche/trans equilibria of 2,2'-bi-1,3-dioxanyl, 2,2'-dimethyl-2,2'-bi-1,3-dioxanyl, 2,2'-bi-1,3-dithianyl, and 2,2'-dimethyl-2,2'-bi-1,3-dithianyl in different media. Theory and experiment (2003) (2)
- Highly Diastereoselective and Enantioselective Direct Organocatalytic anti‐Selective Mannich Reactions Employing N‐Tosylimines. (2008) (2)
- Methyl abstraction kinetics of CpFe(CO)2Me using the benzyl radical clock (2006) (2)
- Halogen Bonding in Haspin-Halogenated Tubercidin Complexes: Molecular Dynamics and Quantum Chemical Calculations (2022) (2)
- Manifold dynamic non-covalent interactions for steering molecular assembly and cyclization (2021) (2)
- Generation of New Nitrile N‐Sulfides (NCCNS, R2NCNS, H3CSCNS, and ClCNS) as Ions and Neutrals in the Gas Phase: Tandem Mass Spectrometry, Flash Vacuum Pyrolysis, and ab initio MO Study. (1997) (2)
- Heats of Formation for Second-Row Hydrides (2)
- Water‐Assisted and Catalyst‐Free Hetero‐Michael Additions: Mechanistic Insights from DFT Investigations (2021) (2)
- Characterization of cyanogen N-oxide radical cation (NCCNO center dot+) in the gas phase by tandem mass spectrometry methodologies and ab initio calculations (1997) (1)
- Thermochemistry and Ion-Molecule Reactions of Isomeric C3H×+ 2 Cations (1993) (1)
- Structures and stabilities of gas-phase C6H4X–(X = F, Cl and Br) anions: benzyne–halide ion complexes? (1995) (1)
- Three-Dimensional Quantitative Structure and Activity Relationship of Flavones on Their Hypochlorite Scavenging Capacity. (2022) (1)
- The influence of zinc ions concentration on β-lactoglobulin structure –physicochemical properties of Zn–β-lactoglobulin complexes (2022) (1)
- Enhanced anti-corrosive properties of thiabendazoles: A computational study (2021) (1)
- The HCNArF+ cation: prediction of a stable argon-nitrogen bonded species (1989) (1)
- Fragmentation Mechanisms for Multiply-Charged Cations (1988) (1)
- The study of the molecular mechanism of Lactobacillus paracasei clumping via divalent metal ions by electrophoretic separation. (2021) (1)
- Structures and stabilities of XCCY2+ dications (X, Y = O, S and NH), doubly charged isoelectronic analogues of cyanogen (1995) (1)
- Structure and stability of the tetrahydridoselenonium dication, SeH42+ (1990) (1)
- Cover Picture: Selective Bromination of sp3 CH Bonds by Organophotoredox Catalysis (Asian J. Org. Chem. 4/2014) (2014) (1)
- Gauche/trans equilibria of 2,2′-bi-1,3-dioxolanyl, 2,2′-dimethyl-2,2′-bi-1,3-dioxolanyl, 2,2′-bi-1,3-dithiolanyl and 2,2′-dimethyl-2,2′-bi-1,3-dithiolanyl in different media—theory and experiment (2002) (1)
- Interconversions of Phenylcarbene, Cycloheptatetraene, Fulvenallene, and Benzocyclopropene. A Theoretical Study of the C7H6 Energy Surface. (1997) (1)
- Atomic Properties of N2O4 Based on Its Experimental Charge Density. (2010) (1)
- Study on silver ions binding to β-lactoglobulin. (2022) (1)
- Mesoionic Pyridopyrimidinylium and Pyridooxazinylium Olates and Non-mesoionic Pyridopyrimidinones. Structures in the Solid State, Solution, and Matrices. (2001) (1)
- Coordination of Li+, Ca+, V+, and Cu+ to the Molecules S8 and S4 — A Computational Study (2005) (0)
- Sulfur Compounds. Part 217. An ab initio MO Study of the Gas‐Phase Reactions 2SF2→FS‐SF3→S=SF4 — Molecular Structures, Reaction of Enthalpies and Activation Energies (2001) (0)
- Cover Picture: Atmosphere‐ and Temperature‐Controlled Regioselective Aminobromination of Olefins (Adv. Synth. Catal. 2/2017) (2017) (0)
- Direct Asymmetric Aldol Reactions Between Aldehydes and Ketones Catalyzed by L‐Tryptophan in the Presence of Water. (2010) (0)
- S3O2 — An Unusual Structure with π*—π* Interaction (2006) (0)
- A Remarkably Stable Linear Ketenimine. (1995) (0)
- Remarkable Stabilities of the Diatomic Multiply Charged Cations SiHe.3+ and SiHe4+ (1988) (0)
- Synthesis of a Chiral Quaternary Carbon Center Bearing a Fluorine Atom: Enantio‐ and Diastereoselective Guanidine‐Catalyzed Addition of Fluorocarbon Nucleophiles. (2009) (0)
- Reactivity of Carbenes and Ketenes in Low-Temperature Matrices. Carbene CO Trapping, Wolff Rearrangement, and Ketene-Pyridine Ylide ( Zwitterion) Observation. (2010) (0)
- Carboxy(vinyl)ketene Intermediates in the Thermolysis of Methylthio‐ and Methoxy‐Substituted Meldrum′s Acid Derivatives (I). (1998) (0)
- Enantioselective Access to Triaryl-2-pyrones with Monoaxial or Contiguous C–C Diaxes via Oxidative NHC Catalysis (2023) (0)
- Structures of the Trisulfur Oxides S3O and S3O×+: Branched Rings, Not Open Chains (2005) (0)
- Hybrid Electrolyte Design for High-Performance Zinc-Sulfur Battery. (2023) (0)
- Novel Heterocumulenes: Bisiminopropadienes and Linear Ketenimines. (1997) (0)
- A Theoretical Study of the Properties and Reactivities of Ketene, Thioketene, and Selenoketene. (2000) (0)
- Monomer, dimers and trimers of cyanogens N-oxide, NC-CN (2000) (0)
- Vinylketene-Acylallene Rearrangement. (1996) (0)
- Ketene-Ketene Rearrangement: Substituent Effects on the 1,3-Migration in α-Oxo Ketenes (1995) (0)
- Theoretical aspects of free radical reactions (1997) (0)
- Hetarylnitrenes. Part 10. 2-Pyridylnitrene-1,3-Diazacyclohepta-1,2,4,6- tetraene Rearrangements in the Trifluoromethyl-2-pyridyl Azide Series. (1996) (0)
- CCDC 1850998: Experimental Crystal Structure Determination (2018) (0)
- The Ethyl Dication (CH3CH·2+ 2): Classical (Open) or Nonclassical (Bridged)? (1987) (0)
- The thermal fragmentation of 1,6-dioxa-6aλ4-thiapentalenes: formation of acylthioketenes and thioacylketenesElectronic supplementary information (ESI) available: calculated B3LYP/6-31G* IR spectra of 4b, 7b, 8b and 10. See http://www.rsc.org/suppdata/p2/b1/b104186j/ (2001) (0)
- Alkoxy Isothiocyanates, RO—N=C=S. (1999) (0)
- Isomers of cyclo‐Heptasulfur and Their Coordination to Li+: An ab initio Molecular Orbital Study (2006) (0)
- Targeting Pathogenic Formate-Dependent Bacteria with a Bioinspired Metallo-Nitroreductase Complex. (2023) (0)
- Isoelectronic Analogues of PN: Remarkably Stable Multiply Charged Cations. (1990) (0)
- Structure of Nitrilimine: Allenic or Propargylic? (1993) (0)
- Multiply Charged Isoelectronic Analogues of C3H+ 3: Cyclic or Open Chain? (1989) (0)
- Functionalization of Alpha-Lactalbumin by Zinc Ions (2022) (0)
- A theoretical study of multiply-charged cations (1988) (0)
- Mesoions and Ketene Valence Isomers. Pyrrolo[1,2‐a]pyridinylium Olates and (2‐Pyridyl)carbonylketenes. (2000) (0)
- Characterization of New Cumulenes C2NX2 (X: O or S): Tandem Spectrometry and ab initio Studies. (1996) (0)
- Electrophilic Attack on Sulfur—Sulfur Bonds. Part 1. Protonation of Various Isomers of the Homoatomic Sulfur Molecules Sn (n = 2—8). (2004) (0)
- Acylthioketene—Thioacylketene—Thiet-2-one Rearrangements. (2000) (0)
- Computational study on halogen bonding interaction of MDM2 inhibitors (2014) (0)
- Iminoethenone Radical Cations (RN=C=C=O×+): Tandem Mass Spectrometry and ab initio MO Studies (1994) (0)
- In silico characterization and prediction of thiourea-like neutral bidentate halogen bond catalysts. (2021) (0)
- Polymerization-like mechanism for fixation of CO2 with epoxides by multifunctional organocatalysts. (2022) (0)
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