Leo Radom
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Most Influential Person Now
Australian chemist
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Chemistry
Leo Radom's Degrees
- PhD Chemistry University of Melbourne
Why Is Leo Radom Influential?
(Suggest an Edit or Addition)According to Wikipedia, Leo Radom is a computational chemist and Emeritus Professor of Chemistry at the University of Sydney. He attended North Sydney Boys High School. He has a PhD and a DSc from the University of Sydney and carried out postdoctoral research under the late Sir John Pople. Previously, he was Professor at the Research School of Chemistry at the Australian National University in Canberra, Australia. He has published over 460 papers.
Leo Radom'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
- Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors (1996) (5189)
- An evaluation of harmonic vibrational frequency scale factors. (2007) (2076)
- Extension of Gaussian-2 (G2) theory to molecules containing third-row atoms K and Ca (1995) (797)
- Molecular orbital theory of the electronic structure of organic compounds. V. Molecular theory of bond separation (1970) (670)
- Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero-Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies (1993) (527)
- Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes-An Experimental and Theoretical Perspective. (2001) (428)
- Extension of Gaussian‐1 (G1) theory to bromine‐containing molecules (1991) (414)
- Extension of Gaussian‐2 (G2) theory to bromine‐ and iodine‐containing molecules: Use of effective core potentials (1995) (350)
- Molecular orbital theory of the electronic structure of organic compounds. XIII. Fourier component analysis of internal rotation potential functions in saturated molecules (1972) (350)
- Molecular orbital theory of the electronic structure of organic compounds. VIII. Geometries, energies, and polarities of C3 hydrocarbons (1971) (279)
- Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes (1972) (276)
- Molecular orbital theory of the electronic structure of organic compounds. VII. Systematic study of energies, conformations, and bond interactions (1971) (244)
- Molecular orbital theory of the electronic structure of organic compounds. IV. Internal rotation in hydrocarbons using a minimal Slater-type basis (1970) (221)
- Molecular orbital theory of the electronic structure of organic compounds. XVII. Internal rotation in 1,2-disubstituted ethanes (1973) (204)
- G3-RAD and G3X-RAD: Modified Gaussian-3 (G3) and Gaussian-3X (G3X) procedures for radical thermochemistry (2003) (201)
- Transition structures for the interchange of hydrogen atoms within the water dimer (1990) (191)
- Ab initio statistical thermodynamical models for the computation of third-law entropies (1997) (190)
- A restricted-open-shell complete-basis-set model chemistry. (2006) (175)
- Strong conformational consequences of hyperconjugation (1972) (175)
- Bond Dissociation Energies and Radical Stabilization Energies Associated with Substituted Methyl Radicals (2001) (169)
- Detection of the prototype phosphonium (CH2PH3), sulfonium (CH2SH2), and chloronium (CH2ClH) ylides by neutralization-reionization mass spectrometry: a theoretical prediction (1984) (168)
- The application of ab initio molecular orbital theory to the anomeric effect. A comparison of theoretical predictions and experimental data on conformations and bond lengths in some pyranoses and methyl pyranosides (1972) (163)
- Trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu; X = H, CH3, OCH3, OH, F): a surprising shortcoming of density functional theory. (2005) (162)
- Assigning absolute values to proton affinities: a differentiation between competing scales (1993) (154)
- Structures and stabilities of singly charged three-electron hemibonded systems and their hydrogen-bonded isomers (1988) (136)
- An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure (1998) (132)
- A Priori Prediction of Propagation Rate Coefficients in Free-Radical Polymerizations: Propagation of Ethylene (1995) (128)
- G4(MP2)-6X: A Cost-Effective Improvement to G4(MP2). (2011) (127)
- Rapid additive-free selenocystine-selenoester peptide ligation. (2015) (126)
- The reversible addition-fragmentation chain transfer process and the strength and limitations of modeling: Comment on “the magnitude of the fragmentation rate coefficient” (2003) (124)
- Molecular orbital theory of the electronic structure of organic compounds. XIX. Geometries and energies of C3H5 cations. Energy relations among allyl, vinyl, and cyclopropyl cations (1973) (123)
- The weakly exothermic rearrangement of methoxy radical (CH3O⋅) to the hydroxymethyl radical (CH2OH⋅) (1983) (122)
- Theoretical approach to substituent effects. Phenols and phenoxide ions (1980) (120)
- Gaussian‐2 (G2) theory: Reduced basis set requirements (1996) (119)
- Slow convergence of the møller-plesset perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical (1987) (118)
- Distonic radical cations : Guidelines for the assessment of their stability (1986) (116)
- Molecular orbital theory of the electronic structure of organic compounds. XVI. Conformations and stabilities of substituted ethyl, propyl, and butyl cations (1972) (108)
- Ab initio evidence for slow fragmentation in RAFT polymerization. (2003) (107)
- A THEORETICAL STUDY OF THE CHNO ISOMERS (1977) (107)
- Consequences of spin contamination in unrestricted calculations on open-shell species: effect of Hartree-Fock and Møller-Plesset contributions in hybrid and double-hybrid density functional theory approaches. (2008) (107)
- Why does unrestricted Mo/ller–Plesset perturbation theory converge so slowly for spin‐contaminated wave functions? (1988) (106)
- CALCULATION OF PROTON AFFINITIES USING THE G2(MP2,SVP) PROCEDURE (1995) (104)
- Model for the Exceptional Reactivity of Peroxiredoxins 2 and 3 with Hydrogen Peroxide (2011) (104)
- RADICAL ADDITION TO ALKENES : FURTHER ASSESSMENT OF THEORETICAL PROCEDURES (1998) (102)
- The planar carbon story (1998) (101)
- Chemoselective peptide ligation-desulfurization at aspartate. (2013) (100)
- Ylides and ylidions: a comparative study of unusual gas-phase structures (1987) (99)
- On the mechanism of action of adenosylcobalamin. (1976) (97)
- Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cations (1976) (96)
- An assessment of theoretical procedures for the calculation of reliable radical stabilization energies (1999) (96)
- Zeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study (2000) (90)
- Radical addition to alkenes: An assessment of theoretical procedures (1995) (89)
- Structures and stabilities of gas-phase C2H3O+ ions: an ab initio molecular orbital study (1983) (88)
- W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol(-1) Accuracy. (2015) (86)
- Deceptive convergence in Møller-Plesset perturbation energies (1986) (86)
- Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability (2016) (83)
- Unimolecular rearrangements connecting hydroxyethylidene (CH3-C-OH), acetaldehyde (CH3-CH:O), and vinyl alcohol (CH2:CH-OH). (1991) (83)
- Substituent Effects in Xanthate-Mediated Polymerization of Vinyl Acetate: Ab Initio Evidence for an Alternative Fragmentation Pathway (2004) (82)
- Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions. (2012) (81)
- A theoretical study of substituted CHNO isomers (1978) (80)
- Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons (1976) (79)
- The Ionization of Alkanes (1983) (79)
- PHENYL RADICAL, CATION, AND ANION. THE TRIPLET-SINGLET GAP AND HIGHER EXCITED STATES OF THE PHENYL CATION (1997) (79)
- Internal rotation in some organic molecules containing methyl, amino, hydroxyl, and formyl groups (1972) (79)
- Bond dissociation energies and radical stabilization energies: an assessment of contemporary theoretical procedures. (2007) (77)
- A theoretical approach to gas-phase ion chemistry (1984) (77)
- A theoretical approach to substituent effects. Structural consequences of methyl hyperconjugation. Methyl tilt angles and carbon-hydrogen bond lengths (1980) (77)
- The application of ab initio molecular orbital theory to structural moieties of carbohydrates (1974) (76)
- C−H···X Hydrogen Bonds of Acetylene, Ethylene, and Ethane with First- and Second-Row Hydrides (2001) (76)
- Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations (1972) (76)
- Structural predictions for open-shell systems: a comparative assessment of ab initio procedures (1983) (76)
- Conformations, stabilities, and charge distributions in 2- and 3-monosubstituted thiophenes. An ab initio molecular orbital study (1978) (76)
- An evaluation of the performance of density functional theory, MP2, MP4, F4, G2(MP2) and G2 procedures in predicting gas-phase proton affinities (1994) (74)
- HOC + : an observable interstellar species? A comparison with the isomeric and isoelectronic HCO + , HCN and HNC. (1981) (74)
- An ab initio molecular orbital study of the structures and stabilities of the C2H4O+.cntdot. isomers (1979) (74)
- The evaluation of molecular electron affinities (1986) (73)
- Methylenoxonium radical cation (CH2OH2+.bul.): a surprisingly stable isomer of the methanol radical cation (1982) (72)
- Fulvalenes, Fulvenes, and Related Molecules: An ab Initio Study. (1997) (71)
- W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost. (2012) (71)
- Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. (2009) (70)
- The performance of B3-LYP density functional theory in describing SN2 reactions at saturated carbon (1996) (69)
- Design of radical-resistant amino acid residues: a combined theoretical and experimental investigation. (2003) (69)
- Proton-Transport Catalysis: A Systematic Study of the Rearrangement of the Isoformyl Cation to the Formyl Cation (1997) (67)
- Water-Catalyzed Interconversion of Conventional and Distonic Radical Cations: Methanol and Methyleneoxonium Radical Cations (1996) (67)
- COMPARISON OF THE ADDITION OF CH3., CH2OH., AND CH2CN. RADICALS TO SUBSTITUTED ALKENES : A THEORETICAL STUDY OF THE REACTION MECHANISM (1994) (65)
- Reliable Theoretical Procedures for Calculating the Rate of Methyl Radical Addition to Carbon−Carbon Double and Triple Bonds (2004) (64)
- Determination of Barrier Heights for Proton Exchange in Small Water, Ammonia, and Hydrogen Fluoride Clusters with G4(MP2)-Type, MPn, and SCS-MPn Procedures-A Caveat. (2012) (64)
- An Assessment of the Performance of High-Level Theoretical Procedures in the Computation of the Heats of Formation of Small Open-Shell Molecules (2002) (63)
- Existence of stable structural isomers of ketene. A theoretical study of the C2H2O potential energy surface (1982) (62)
- EXPERIMENTAL EVIDENCE FOR THE EXISTENCE OF A STABLE ISOMER OF CH3OH+.CNTDOT.: THE METHYLENOXONIUM RADICAL CATION, CH2OH2+.CNTDOT. (1982) (62)
- IS FORMAMIDE PLANAR OR NONPLANAR (1979) (62)
- Understanding the mechanism of B(12)-dependent diol dehydratase: a synergistic retro-push--pull proposal. (2001) (61)
- Bond dissociation energies and radical stabilization energies associated with model peptide-backbone radicals. (2005) (61)
- Theoretical study of the organosulfur systems CSHn (n=0–4) and CSHn+ (n=0–5): Dissociation energies, ionization energies, and enthalpies of formationa) (1992) (61)
- Structures and stabilities of C3H6O+. isomers. An ab initio molecular orbital study (1980) (61)
- The additivity of polarization function and electron correlation effects in ab initio molecular-orbital calculations (1982) (61)
- Enzyme catalysis of 1,2-amino shifts: the cooperative action of B6, B12, and aminomutases. (2001) (60)
- 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)
- Determination of Arrhenius Parameters for Propagation in Free-Radical Polymerizations: An Assessment of ab Initio Procedures (1996) (59)
- The structure and stability of the O2+2 dication: a dramatic failure of Møller—Plesset perturbation theory (1991) (59)
- Obtaining Good Performance With Triple-ζ-Type Basis Sets in Double-Hybrid Density Functional Theory Procedures. (2011) (59)
- Metal-mediated formation of gas-phase amino acid radical cations. (2006) (59)
- BDE261: a comprehensive set of high-level theoretical bond dissociation enthalpies. (2012) (59)
- The oxygen analog of the protonated cyclopropane problem. A theoretical study of the C2H5O+ potential energy surface (1981) (59)
- Effects of Neutral Bases on the Isomerization of Conventional Radical Cations CH3X•+ to Their Distonic Isomers •CH2X+H (X = F, OH, NH2): Proton-Transport Catalysis and Other Mechanisms (1997) (58)
- Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. (2013) (58)
- Entropies and Free Energies of Protonation and Proton-Transfer Reactions (1997) (57)
- Zeolite-catalyzed hydrogenation of carbon dioxide and ethene. (2008) (57)
- The photoelectron spectrum of butatriene (1974) (57)
- Structures of simple anions fromab initiomolecular orbital calculations (1976) (57)
- Heats of formation of alkali metal and alkaline earth metal oxides and hydroxides: Surprisingly demanding targets for high-level ab initio procedures (2003) (56)
- Proton magnetic resonance spectra of some aromatic amines and derived amides (1968) (56)
- Vinyl alcohol. A stable molecule (1977) (56)
- Rearrangement and dissociative reactions of the methanol radical cation (CH3OH.bul.+): a comparison of theory and experiment (1991) (56)
- Nitrosomethane and its nitrone and oxime isomers. A theoretical study of 1,2- and 1,3-intramolecular hydrogen shifts (1980) (56)
- The elusive 5'-deoxyadenosyl radical in coenzyme-B12-mediated reactions. (2012) (55)
- Molecular orbital theory of the electronic structure of organic compounds. XX. Protonated cyclopropane cations with a polarized basis set (1974) (53)
- Benzyne and related systems: an ab initio molecular orbital approach (1986) (53)
- Gas-Phase Identity SN2 Reactions of Halide Ions at Neutral Nitrogen: A High-Level Computational Study (1995) (53)
- Isoelectronic analogs of molecular nitrogen: Tightly bound multiply charged species (1989) (53)
- Understanding the mechanism of B12-dependent methylmalonyl-CoA mutase: partial proton transfer in action (1999) (53)
- Design of effective zeolite catalysts for the complete hydrogenation of CO2. (2006) (52)
- Effect of substituents on the stabilities of multiply-substituted carbon-centered radicals. (2011) (52)
- THE WOLFF REARRANGEMENT : THE RELEVANT PORTION OF THE OXIRENE-KETENE POTENTIAL ENERGY HYPERSURFACE (1994) (51)
- Intramolecular hydrogen migration in ionized amines: a theoretical study of the gas-phase analogs of the Hofmann-Loeffler and related rearrangements (1987) (51)
- Gas-phase acidities: a comparison of density functional, MP2, MP4, F4, G2(MP2, SVP), G2(MP2) and G2 procedures (1995) (50)
- Modeling the reactions catalyzed by coenzyme B12-dependent enzymes. (2010) (50)
- Gas-phase regiocontrolled generation of charged amino acid and peptide radicals. (2006) (49)
- A theoretical approach to the Birch reduction. Structures and stabilities of the radical anions of substituted benzenes (1980) (49)
- Ab initio molecular orbital studies of sigmatropic rearrangements (1978) (48)
- Understanding the mechanism of action of B12-dependent ethanolamine ammonia-lyase: synergistic interactions at play. (2002) (48)
- W3X: A Cost-Effective Post-CCSD(T) Composite Procedure. (2013) (48)
- An experimental and theoretical investigation of gas-phase reactions of Ca2+ with glycine. (2006) (48)
- An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene. (2006) (47)
- Assessment of Procedures for Calculating Radical Hyperfine Structures (1997) (46)
- ON THE NATURE OF THE "METHOXY" CATION (1982) (46)
- Alkaplanes: a class of neutral hydrocarbons containing a potentially planar tetracoordinate carbon (1993) (45)
- Alkoxy radicals in the gaseous phase: β-scission reactions and formation by radical addition to carbonyl compounds (2003) (45)
- Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures. (2013) (44)
- Effect of the penultimate unit on radical stability and reactivity in free-radical polymerization (1999) (44)
- On the relationship between the preferred site of hydrogen bonding and protonation. (2005) (44)
- Analysis of the acidities of 3- and 4-substituted pyridinium and anilinium ions (1981) (44)
- Molecular conformations of methyl formate and methyl vinyl ether from ab initio molecular orbital calculations (1977) (43)
- The ACDCP model for estimating the kinetic energy release and transition structure bond length in the fragmentation of a diatomic dication (1988) (43)
- Molecular orbital theory of bond separation (1970) (42)
- Accelerated Protein Synthesis via One-Pot Ligation-Deselenization Chemistry (2017) (42)
- Methyl Radical Addition to CS Double Bonds: Kinetic versus Thermodynamic Preferences (2002) (42)
- Ab initio study of the benzene radical anion (1978) (42)
- Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals. (2014) (42)
- Unusual low-energy isomers of the ethanol and dimethyl ether radical cations (1983) (42)
- Isoelectronic analogs of phosphorus nitride: remarkably stable multiply charged cations (1990) (42)
- Comparison of the kinetics and thermodynamics for methyl radical addition to C=C, C=O, and C=S double bonds. (2004) (41)
- Is SN2 Substitution with Inversion of Configuration at Vinylic Carbon Feasible (1994) (41)
- Unusual low-energy isomers for simple radical cations (1983) (41)
- Oxirene. To be or not to be (1994) (41)
- Possible role of ClO[sub 3] isomers in relation to stratospheric ozone (1993) (41)
- Reactivities of amino acid derivatives toward hydrogen abstraction by Cl• and OH•. (2012) (41)
- Evaluation of accurate gas-phase acidities (1991) (41)
- Variable trends in R-X bond dissociation energies (R = Me, Et, i-Pr, t-Bu). (2003) (41)
- A theoretical approach to the Birch reduction. Structures and stabilities of cyclohexadienyl radicals (1980) (41)
- Methane Dication: Planar but not Square (1989) (41)
- Gas-Phase Reactions between Urea and Ca2+: The Importance of Coulomb Explosions (2004) (41)
- Hydrogen abstraction by chlorine atom from amino acids: remarkable influence of polar effects on regioselectivity. (2011) (41)
- A theoretical approach to molecular conformational analysis (1985) (40)
- Interconversion of (S)-glutamate and (2S,3S)-3-methylaspartate: a distinctive B(12)-dependent carbon-skeleton rearrangement. (2001) (40)
- Molecular orbital theory of the electronic structure of molecules. 29. The interaction of molecular hydrogen with simple Lewis acids (1976) (40)
- Structures and relative stabilities of C3H7+ cations (1971) (40)
- Theoretical study of the structure and unimolecular decomposition pathways of ethyloxonium, [CH3CH2OH2]+ (1991) (40)
- Toward a consistent mechanism for diol dehydratase catalyzed reactions: an application of the partial-proton-transfer concept (1999) (39)
- Theoretical approach to substituent effects. Structures and stabilities of carbanions XCH2 (1981) (39)
- The structure of vinyl alcohol (1978) (39)
- N-H and N-Cl homolytic bond dissociation energies and radical stabilization energies: An assessment of theoretical procedures through comparison with benchmark-quality W2w data (2012) (39)
- A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds (2001) (39)
- Are polar interactions important in the addition of methyl radical to alkenes (1993) (38)
- Singlet-triplet splittings and barriers to Wolff rearrangement for carbonyl carbenes. (2001) (38)
- Characterization of the bifurcated structure of the water dimer (1991) (38)
- Ab initio molecular orbital study of ethylenedione (O.dbd.C.dbd.C.dbd.O) (1975) (38)
- Heats of formation of alkali and alkaline earth oxides and hydroxides: some dramatic failures of the G2 method (1999) (38)
- Hydrogenation of simple aromatic molecules: a computational study of the mechanism. (2007) (38)
- Does a methyl substituent stabilize or destabilize anions (1978) (38)
- EXPERIMENTAL PROOF FOR THE GAS-PHASE EXISTENCE OF THE C.CNTDOT..CNTDOT..CNTDOT.C RING-OPENED TRIMETHYLENE OXIDE CATION: A NEW STABLE C3H6O+. ISOMER (1980) (38)
- Ylide dications: an examination of first- and second-row systems (1986) (38)
- Molecular orbital theory of the electronic structure of organic compounds. XVIII. Conformations and stabilities of trisubstituted methanes (1973) (37)
- Interactions between neutral molecules and Ca2+: An assessment of theoretical procedures (2003) (37)
- Ab initio studies of 1,3‐sigmatropic rearrangements: Effect of basis set and electron correlation (1980) (37)
- Definitive theoretical evidence for the nonplanarity of the hydronium ion (H3O (1981) (37)
- Rearrangement and dissociative processes in the [H2, C, O].cntdot.+ energy surface: an example of nonergodic behavior (1986) (36)
- Cyanovinyl radical: an illustration of the poor performance of unrestricted perturbation theory and density functional theory procedures in calculating radical stabilization energies (1999) (36)
- Conformational dependence of the penultimate unit effect in free-radical copolymerization (1999) (36)
- Vibrational frequencies of the HCCN molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries (1983) (36)
- Ethynol: a theoretical prediction of remarkably high gas-phase acidity (1989) (35)
- An ab initio molecular orbital study of structures and energies of spiro compounds: spiropentane, spiropentene, spiropentadiene, spiro[2.4]hepta-4,6-diene, spiro[2.4]heptatriene, and spiro[4.4]nonatetraene (1978) (35)
- Rearrangement and fragmentation processes in the methanethiol and dimethyl sulfide radical cations (1984) (35)
- Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols. (2016) (35)
- A theoretical study of propadienone and its isomers propynal and cyclopropenone (1981) (34)
- Base-catalyzed hydrogenation: rationalizing the effects of catalyst and substrate structures and solvation. (2005) (34)
- NEW THEORETICAL AND EXPERIMENTAL PROTON AFFINITIES FOR METHYL HALIDES AND DIAZOMETHANE : A REVISION OF THE METHYL CATION AFFINITY SCALE (1994) (34)
- G4-SP, G4(MP2)-SP, G4-sc, and G4(MP2)-sc: Modifications to G4 and G4(MP2) for the Treatment of Medium-Sized Radicals. (2010) (33)
- Proton-bound homodimers: how are the binding energies related to proton affinities? (2007) (33)
- ADDITION OF TERT-BUTYL RADICAL TO SUBSTITUTED ALKENES : A THEORETICAL STUDY OF THE REACTION MECHANISM (1994) (33)
- A rationalization of unusually late transition structures for dication fragmentations (1987) (33)
- Assessment of theoretical procedures for hydrogen-atom abstraction by chlorine, and related reactions (2011) (33)
- Lithium monoxide anion: A ground-state triplet with the strongest base to date (2008) (33)
- The energy difference between formaldehyde and hydroxymethylene radical cations failure of unrestricted (UMP2) and restricted (RMP2) Møller-Plesset procedures (1992) (32)
- Facilitation of enzyme-catalyzed reactions by partial proton transfer: application to coenzyme-B12-dependent methylmalonyl-CoA mutase (1999) (32)
- A THEORETICAL STUDY OF CHLORINE ATOM AND METHYL RADICAL ADDITION TO NITROGEN BASES : WHY DO CL ATOMS FORM TWO-CENTER-THREE-ELECTRON BONDS WHEREAS CH3 RADICALS FORM TWO-CENTER-TWO-ELECTRON BONDS ? (1996) (32)
- The ionization of ethylene oxide (1987) (32)
- Thermochemistry and ion-molecule reactions of isomeric C3H2.bul.+ cations (1993) (32)
- Thermochemistry of CH3CN, CH3NC, and Their Cyclic Isomers and Related Radicals, Cations, and Anions: Some Curious Discrepancies between Theory and Experiment (1998) (31)
- Seven-Membered Ring or Phenyl-Substituted Cation? Relative Stabilities of the Tropylium and Benzyl Cations and Their Silicon Analogs (1994) (31)
- Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons. (2006) (31)
- Toward a Low-Barrier Transition-Metal-Free Catalysis of Hydrogenation Reactions: A Theoretical Mechanistic Study of HAlX4-Catalyzed Hydrogenations of Ethene (X = F, Cl, and Br) (2000) (30)
- Ethynamine: The Remarkable Acid-Strengthening and Base-Weakening Effect of the Acetylenic Linkage. A Comparison with Ethenamine and Methylamine (2010) (30)
- Molecular structure and spectroscopic properties of carbodiimide (HNCNH) (1988) (30)
- Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts. (2016) (29)
- The thermochemistry of the mercaptomethyl (CH2SH+) and thiomethoxy (CH3S+) cations: a comparison of G2 theory and experiment (1992) (29)
- One-electron reduction of N-chlorinated and N-brominated species is a source of radicals and bromine atom formation. (2011) (28)
- Chemistry by Computer: A Theoretical Approach to Gas‐Phase Ion Chemistry (1991) (28)
- Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax (2003) (28)
- The spectroscopy and thermochemistry of phenylallyl radical chromophores (2011) (27)
- Structures and relative energies of gas phase [C3H7O]+ ions (1984) (27)
- Multiply bonded argon-contained ions: structures and stabilities of XArn+ cations (X = B, C, N; n = 1-3) (1989) (27)
- Multiply-charged cations: remarkable structures and stabilities (1988) (27)
- The Heat of Formation of Formaldimine (1992) (27)
- Structures and stabilities of the dimer dications of first- and second-row hydrides (1989) (27)
- Prototypes for aliphatic and aromatic diazonium ions. An ab initio study of the methane- and benzenediazonium ions (1978) (26)
- A reappraisal of the structures and stabilities of prototype distonic radical cations and their conventional isomers (1994) (26)
- Relative Stabilities and Hydride Affinities of Silatropylium and Silabenzyl Cations and Their Isomers. Comparison with the Carbon Analogues Tropylium and Benzyl Cations (1996) (26)
- Effect of substituents on the strength of N-X (X = H, F, and Cl) bond dissociation energies: a high-level quantum chemical study. (2011) (26)
- The Acetylene-Ammonia Dimer as a Prototypical CHN Hydrogen-Bonded System: An Assessment of Theoretical Procedures (2000) (26)
- Equilibrium conformations of higher-energy rotational isomers of vinyl alcohol and methyl vinyl ether (1981) (26)
- Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical. (2015) (26)
- Saddle-point geometries and barriers to internal rotation of formamide : an ab initio study (1980) (26)
- Octaplane : a saturated hydrocarbon with a remarkably low ionization energy leading to a cation with a planar tetracoordinate carbon atom (1994) (26)
- Multiply charged isoelectronic analogs of cyclopropenyl/propargyl cation: cyclic or open chain? (1989) (26)
- Ab initio molecular orbital calculations on anions. Determination of gas phase acidities (1974) (26)
- Approaches for obtaining accurate rate constants for hydrogen abstraction by a chlorine atom. (2012) (26)
- The Hartree-Fock geometry of ammonia (1980) (25)
- Is the most stable gas-phase isomer of the benzenium cation a face-protonated π-complex? (1995) (25)
- Addition of Methyl Radical to Substituted Alkenes: A Theoretical Study of the Reaction Mechanism (1993) (25)
- Insights into the hydrogen-abstraction reactions of diol dehydratase: relevance to the catalytic mechanism and suicide inactivation. (2006) (25)
- On the inclusion of post‐MP2 contributions to double‐Hybrid density functionals (2016) (25)
- Influence of basis set and electron correlation on calculated barriers to 1,2-hydrogen shifts. The oxoniomethylene cation: A new CH3O+ isomer? (1980) (25)
- Gaussian-2 (G2) theory for third-row elements: A systematic study of the effect of the 3d orbitals (1998) (24)
- In search of radical intermediates in the reactions catalyzed by lysine 2,3-aminomutase and lysine 5,6-aminomutase. (2006) (24)
- Substituted methylene dications (HCX2+): some remarkably short bonds to carbon (1987) (24)
- The methylamine radical cation [CH3NH2]+˙ and its stable isomer the methylenammonium radical cation [CH2NH3]+˙ (1983) (24)
- Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems. (2014) (24)
- Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures. (2012) (24)
- Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions (1978) (24)
- The ethyl dication (CH3CH2.bul.2+): classical (open) or nonclassical (bridged)? (1987) (24)
- Deprotonating Molecules and Free Radicals to Form Carbon-Centered Anions: A G2 ab Initio Study of Molecular and Free Radical Acidity (1998) (24)
- Factors controlling the addition of carbon‐centered radicals to alkenes (2002) (23)
- The effect of remote substituents in free radical addition reactions: new evidence for the penultimate unit effect (1999) (23)
- Hierarchy of relative bond dissociation enthalpies and their use to efficiently compute accurate absolute bond dissociation enthalpies for C-H, C-C, and C-F bonds. (2013) (23)
- What is the origin of the contrathermodynamic behavior in methyl radical addition to alkynes versus alkenes (2003) (23)
- Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12. (2018) (23)
- Refined calculations of the structures and stabilities of the formyl (HCO+) and isoformyl (COH+) cations (1992) (23)
- Accurate theoretical structures of radical cations containing unusually long bonds: the structures of CH3CH2OH.+, ĊH2CH2O+H2 (1997) (22)
- The structure of propadienone (CH2CCO) (1982) (22)
- The nature of the C…C ring-opened form of the ethylene oxide radical cation (1984) (22)
- Hydrazinium radical cation (NH3NH3+.cntdot.) and dication (NH3NH32+): prototypes for the ionized forms of medium-ring bicyclic compounds (1985) (22)
- Structure infrared and Raman spectra, and thermochemistry of trithia[1.1.1]propellane (1992) (22)
- DETECTION OF THE PROTOTYPE PHOSPHONIUM (CH2PH3), SULFONIUM (CH2SH2) AND CHLORONIUM (CH2CLH) YLIDES BY NEUTRALIZATION-REIONIZATION MASS SPECTROMETRY: A THEORETICAL PREDICTION (1985) (22)
- The potential energy surface for the [C2H2O]+˙ system: The ketene radical cation [CH2CO]+˙ and its isomers (1984) (22)
- Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical Investigation. (2008) (22)
- Conformations of furan-, pyrrole-, and pyridine-carbaldehydes: an ab initio molecular orbital study (1977) (22)
- What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond? (2009) (22)
- The unusual bifunctional catalysis of epimerization and desaturation by carbapenem synthase. (2004) (22)
- Magnesium- and calcium- containing molecular dications: a high level theoretical study (1999) (22)
- A theoretical approach to substituent effects: Stabilities and conformational preferences in β-substituted ethyl radicals (1980) (22)
- Remarkable cleavage of molecular hydrogen without the use of metallic catalysts: a theoretical investigation (1998) (22)
- Performance of the RB3-LYP, RMP2, and UCCSD(T) procedures in calculating radical stabilization energies for .NHX radicals (2003) (22)
- The molecular structure of ammonia oxide (NH3O). An ab initio study (1977) (21)
- Are Pi‐Ligand Exchange Reactions of Thiirenium and Thiiranium Ions Feasible? An Ab Initio Investigation (1999) (21)
- Torsional barriers in para-substituted phenols from ab initio molecular orbital theory and far infrared spectroscopy (1972) (21)
- A theoretical study of the condensation reactions of methyl cation with ammonia, water, hydrogen fluoride and hydrogen sulphide (1983) (21)
- Ion-transport catalysis: catalyzed isomerizations of NNH+ and NNCH3+ (1999) (21)
- How Does a Dication Lose a Proton (1988) (21)
- Methyleneoxonium and hydroxymethylene dications: dicationic analogs of ethylene and acetylene (1983) (21)
- Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase. (2005) (21)
- Molecular structures and potential functions for the deformation of cyclopropane, cyclopropene, cyclobutane, and cyclopentadiene (1978) (21)
- Molecular structure, rotational constants, and vibrational frequencies for ethynamine (NH2-C.tplbond.CH): a possible interstellar molecule (1984) (21)
- Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+HOC+ and XH++CO (X=Ne, Ar, and Kr) (2000) (21)
- Proton-transport catalysis, proton abstraction, and proton exchange in HF+HOC+ and H2O+HOC+ and analogous deuterated reactions (2003) (20)
- Effect of substituents on the preferred modes of one-electron reductive cleavage of N-Cl and N-Br bonds. (2013) (20)
- The geometric and electronic structures of oxocarbons. An ab initio molecular orbital study (1981) (20)
- Gas-phase infrared spectrum and acidity of the radical cation of 9-methylguanine. (2013) (20)
- Effects of alkyl groups on acidities and basicities in the gas phase. An ab initio molecular orbital study (1975) (20)
- Heteroatomic deprotonation of substituted methanes and methyl radicals: theoretical insights into structure, stability, and thermochemistry. (2012) (20)
- The heats of formation, gas-phase acidities, and related thermochemical properties of the third-row hydrides GeH4, AsH3, SeH2 and HBr from G2 ab initio calculations (1997) (20)
- An ab initio Investigation of the Equilibrium Structures of Hydrazine and of the Transition Structures Connecting Them (1986) (20)
- Is the carboxylic acid-fluoride bond really the strongest type of hydrogen bond? (1979) (19)
- A G2 Ab Initio Investigation of Ligand-Exchange Reactions Involving Mono- and Bis-Adducts of the Phosphenium Ion. (1999) (19)
- On the importance of ribose orientation in the substrate activation of the coenzyme B12-dependent mutases. (2009) (19)
- Refined thermochemistry for the methanol radical cation (CH3OH.cntdot.+) and its distonic isomer (CH2OH2.cntdot.+) (1992) (19)
- The structure and dissociation pathways of protonated methanol: An ab initio molecular orbital study (1982) (19)
- Conformations and heats of formation of organic molecules by use of a minimal slater type basis (1971) (19)
- A simple failing of G2 theory : heats of combustion (1994) (19)
- Structures and stabilities of C3H4O+˙ isomers: A G2 theoretical study (1993) (19)
- Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts. (2012) (18)
- The structure of vinylamine (1982) (18)
- Classical and Nonclassical Isomers of Tropylium, Silatropylium, and Germatropylium Cations. Descending the Periodic Table Increases the Preference for Nonclassical Structures (1997) (18)
- Mechanism of 1,2-migration in .beta.-(acyloxy)alkyl radicals (1984) (18)
- On the Jahn—Teller distortion in the cyclopropenyl radical (1977) (18)
- The limits of stability of multiply charged monocyclic aromatic cations: C3H3+, C4H42+, C5H53+, C6H64+, C7H7+, C8H82+, C9H93+ (1977) (18)
- Bowlane: towards planar tetracoordinate carbon (1992) (18)
- Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost (2014) (18)
- An ab initio molecular orbital study of the CH2O+− isomers: The stability of the hydroxymethylene radical cation (1980) (17)
- Molecular polarisability. Carbon–carbon bond polarisabilities in relation to bond lengths (1967) (17)
- Structure of vinyl alcohol: a resolution of the discrepancy between theory and experiment (1990) (17)
- Rotational barriers of alkyl cations (1970) (17)
- Molecular polarisability. The conformations of some 9-substituted anthracenes as solutes (1968) (17)
- The Importance of Ion−Neutral Complexes in Gas-Phase Ionic Reactions: Fragmentation of [CH3CH2OCH2]+ as a Prototypical Case (1998) (17)
- Facilitation of intramolecular 1,2-shifts in radicals by protonation, and the mechanism of reactions catalysed by 5′-deoxyadenosylcobalamin (1973) (17)
- Structures and stabilities of isomeric [10]annulenes (1981) (17)
- Novel Pi−Ligand Exchange and Insertion Reactions Involving Three-Membered Phosphorus Heterocycles: An ab Initio Investigation (1998) (17)
- EFFECTS OF SUBSTITUENTS ON THE MECHANISM OF STEREOMUTATION OF ALLYL CATIONS (1973) (17)
- Strategic use of amino acid N-substituents to limit α-carbon-centered radical formation and consequent loss of stereochemical integrity (2003) (17)
- The structure of the methanol radical cation: an artificially short CO bond with MP2 theory (1996) (17)
- Low barrier hydrogenolysis of the carbon-heteroatom bond as catalyzed by HAlF(4). (2009) (17)
- The vinylidene-acetylene rearrangement. A phantom minimum on the MP2 potential energy surface (1992) (17)
- The hemibonded dimer radical cation of thiirane (1989) (17)
- Uncatalyzed transfer hydrogenation of quinones and related systems: a theoretical mechanistic study. (2007) (17)
- A theoretical approach to substituent effects. Examination of phenoxides and anilides as models for benzyl anions (1980) (17)
- O–H Bond Dissociation Energies (2011) (17)
- A theoretical consideration of the quasi-bent nature of the HCNO molecule (1982) (16)
- HEAT OF FORMATION OF THE TERT-BUTYL RADICAL (1998) (16)
- Structures and relative energies of gas‐phase [C2H7N]+˙ radical cations (1987) (16)
- How well can RMP4 theory treat homolytic fragmentations (1988) (16)
- An ab initio molecular orbital study of the structure and properties of propadienone (methyleneketene) (1978) (16)
- Ab Initio Studies on Amides : Acetamide, N-Methylformamide and N-Methylacetamide (1982) (16)
- A theoretical approach to substituent effects: Interaction between directly bonded groups in the isoelectronic series XNH3+, XCH3, and XBH3− (1980) (16)
- Potential energy surfaces describing ion complexes containing molecular hydrogen (1992) (16)
- The carbon-skeleton rearrangement in tropane alkaloid biosynthesis. (2008) (16)
- HYDROGEN TRANSFER BETWEEN ETHYL RADICAL AND ETHYLENE : AN EXAMPLE WHERE KINETICS DOES NOT FOLLOW THERMODYNAMICS (1996) (16)
- Watson-Crick Base Pair Radical Cation as a Model for Oxidative Damage in DNA. (2017) (16)
- Helides of carbon and silicon: an ab initio study of their geometric and electronic structures (1992) (16)
- Hydrogen abstraction by chlorine atom from small organic molecules containing amino acid functionalities: an assessment of theoretical procedures. (2009) (16)
- Toward an improved understanding of the glutamate mutase system. (2007) (15)
- ON THE MECHANISM OF ACTION OF VITAMIN B12 : THEORETICAL STUDIES OF THE 2-METHYLENEGLUTARATE MUTASE CATALYZED REARRANGEMENT (1999) (15)
- Remarkable stabilities of the diatomic multiply charged cations SiHe.cntdot.3+ and SiHe4+ (1988) (15)
- Erratum: Extension of Gaussian-2 (G2) theory to bromine- and iodine-containing molecules: Use of effective core potentials [J. Chem. Phys. 103, 1878 (1995)] (1996) (15)
- Towards Multireference Equivalents of the G2 and G3 Methods (2001) (15)
- On the structures and relative energies of CH3F⨥ isomers (1982) (15)
- A computational study of methanol-to-hydrocarbon conversion — Towards the design of a low-barrier process (2010) (15)
- closo-silaboranes and closo-carboranes : contrasting relative stabilities and breakdown of the rule of topological charge stabilization$ (1992) (15)
- The methyleneammonium radical cation (CH2NH3 (1985) (15)
- Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions. (2015) (15)
- Structures and stabilities of 1,6-methano[10]annulene and its derivatives (1982) (15)
- Theoretical predictions of the molecular structure of sulphur tetrafluoride (1975) (15)
- Restricted-Open-Shell G4(MP2)-Type Procedures. (2016) (14)
- The equilibrium geometry of F2 + in its ground electronic state. A simple example of the effects of symmetry breaking on an observable molecular property (1986) (14)
- Effect of side chains on competing pathways for beta-scission reactions of peptide-backbone alkoxyl radicals. (2006) (14)
- Conformations of Vinyl Formate and Vinyl Acetate (1976) (14)
- A theoretical approach to substituent effects. Interactions between directly bonded groups in the neutrals XNH2, XOH, and XF and the anions XNH− and XO− (1980) (14)
- Isomerization of cyclopropylidene to allene (1985) (14)
- Structure of butatrienone (CH2:C:C:C:O) (1984) (14)
- Nitrosoacetaldehyde and its enol and oxime isomers. A theoretical investigation of an asymmetric 1,5-sigmatropic hydrogen shift (1979) (14)
- Catastrophes, bifurcations and hysteretic loops in torsional potentials of internal rotations in molecules (1997) (14)
- An ab initio approach to creating a simple stable enol (1978) (14)
- Theoretical and experimental structures of vinyl fluoride and vinyl alcohol (1992) (14)
- Pronounced conformational preferences in 1,4-disubstituted but-2-ynes (1978) (14)
- Effect of Hydrogen Bonding and Partial Deprotonation on the Oxidation of Peptides. (2018) (13)
- Inhibition of peptidylglycine alpha-amidating monooxygenase by exploitation of factors affecting the stability and ease of formation of glycyl radicals. (2004) (13)
- Spectroscopy and thermochemistry of a jet-cooled open-shell polyene: 1,4-pentadienyl radical. (2011) (13)
- Molecular conformations of formic anhydride and divinyl ether an ab initio molecular orbital study (1977) (13)
- Neutralization-reionization of CH4+•: At which stage does fragmentation occur? (1989) (13)
- Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction. (2012) (13)
- How B6 Helps B12: The roles of B6, B12 and the Enzymes in Aminomutase-Catalyzed Reactions (2000) (13)
- A theoretical approach to substituent effects. Stabilities and rotational barriers of β-substituted ethyl anions (1980) (13)
- Why are the Ca2+ and K+ binding energies of formaldehyde and ammonia reversed with respect to their proton affinities? (2005) (13)
- Ionized methyl formate (CH3OCHO.ovrhdot.+) and its distonic isomer (.ovrhdot.CH2OC+HOH) (1992) (12)
- Ketene and ketene radical cation: The unusual effect of methyl and dimethyl substitution (1997) (12)
- MECHANISM OF 1,2-MIGRATION IN β-(ACYLOXY)ALKYL RADICALS (1984) (12)
- Keto-enol tautomerism. Relative stabilization of enol isomers (1978) (12)
- Distortion of the double bond in ethylene (1972) (12)
- Suicide inactivation of dioldehydratase by glycolaldehyde and chloroacetaldehyde: an examination of the reaction mechanism. (2004) (12)
- Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach. (2016) (12)
- Remarkably stable trications and tetractions: the triheliomethyl trication (CHe3˙3+) and tetraheliomethane tetraction (CHe44+) (1987) (12)
- Hydrogen from formic acid via its selective disproportionation over nanodomain-modified zeolites (2015) (12)
- α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives. (2016) (12)
- Experimental proof of the existence of a fourth stable gas phase C2H4O+˙ isomer: the open ethylene oxide ion (1978) (12)
- Structures and thermochemistry of the alkali metal monoxide anions, monoxide radicals, and hydroxides. (2009) (11)
- The structure of 1,4-dithiin (1984) (11)
- Structures and thermodynamic stabilities of the C2H4O isomers: Acetaldehyde, vinyl alcohol and ethylene oxide (1980) (11)
- The 6‐31G++ basis set: An economical basis set for correlated wavefunctions (1982) (11)
- A theoretical approach to substituent effects. Structural consequences of electrostatic and orbital interactions in model mono‐ and disubstituted methanes (1980) (11)
- Rearrangement of the fulminate anion (CNO−) to the cyanate anion (OCN−): possible intermediacy of the oxazirinyl anion (1986) (11)
- Structures and thermochemistry of calcium-containing molecules. (2005) (11)
- Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion (2016) (11)
- Rationalization of scrambling processes among [C2H3O]+ ions (1986) (10)
- Gas-phase synthesis and reactivity of lithium acetylide ion, Li-C[triple bond]C-. (2010) (10)
- Understanding Metal-Free Catalytic Hydrogenation: A Systematic Theoretical Study of the Hydrogenation of Ethene (2004) (10)
- Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines. (2019) (10)
- DIMETHYLCARBENE, ITS RADICAL CATION AND DICATION (1997) (10)
- METHYLENOXONIUM RADICAL CATION (CH2OH2+·): A SURPRISINGLY STABLE ISOMER OF THE METHANOL RADICAL CATION (1982) (10)
- Multiply-charged helium-containing cations: HeCO2+, HeCF3+ and HeCNe4+ (1987) (10)
- Hydrogen from formic acid through its selective disproportionation over sodium germanate--a non-transition-metal catalysis system. (2014) (10)
- The vinyloxonium cation (CH2CHOH2 (1983) (10)
- Neutralization-reionization and ab initio study of the CH2CHSOH ⇄ CH3CHSO rearrangement (1990) (10)
- Ab Initio Studies on Amides: Cyanamide, Dicyanamide and Tricyanamide (1985) (10)
- Effect of substituents on the structure of reaction complexes (1981) (10)
- Ab initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles. (2009) (9)
- The chemistry of gas-phase ions: a theoretical approach (1992) (9)
- On the reaction of glycerol dehydratase with but-3-ene-1,2-diol. (2009) (9)
- Theoretical and experimental structures of vinyl chloride and vinyl bromide (1993) (9)
- A comparison of high-quality ab initio basis sets: the inversion barrier in ammonia (1996) (9)
- The structure of aminopropenenitrile (CH2C(NH2)CN) (1983) (9)
- Rotational barriers in 1-propyl cations (1970) (9)
- OH , F ) : A Surprising Shortcoming of Density Functional Theory (9)
- Structural and energetic predictions for anions from a modified Hartree—Fock procedure (1978) (9)
- Classical trajectory study of the decomposition of HCOH⋅+ on a symmetry‐invariant potential‐energy surface (1992) (9)
- Transfer hydrogenation between ethane and ethene: a critical assessment of theoretical procedures (2006) (9)
- Theoretical studies of the effect of electron correlation on the geometry and barriers to internal rotation in hydrogen peroxide (1978) (9)
- Inversion barriers in para-substituted anilines from ab initio molecular orbital theory (1972) (9)
- Catalysis by Mutants of Methylmalonyl‐CoA Mutase: A Theoretical Rationalization for a Change in the Rate‐Determining Step (2001) (9)
- Are cumulenones kinked? A systematic high-level ab initio study of H2CCCO, H2CCCCO and H2CCCCCO (2000) (9)
- Ab Initio Molecular Orbital Calculations on Acetyl Cations. Relative Hyperconjugative Abilities of C-X Bonds (1974) (9)
- Heat of formation for the hydroxymethylene radical cation: the importance of reverse activation energy (1989) (8)
- H and D attachment to naphthalene: spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations. (2015) (8)
- The [HCS]+ and [H2CS]2+ potential energy surfaces: Predictions of bridged equilibrium structures (1988) (8)
- The formamidine–formic acid dimer: a theoretical examination of its equilibrium structure and of the double-proton-transfer process (1991) (8)
- Bond dissociation energies and radical stabilization energies: An assessment of contemporary theoretical procedures (Journal of Physical Chemistry A (2007) 111A) (2008) (8)
- An ab initio molecular orbital study of structures and energies of spirocompounds: spiro[3.3]heptane and spiro[3.3]hepta-1,5-diene (1978) (8)
- Influence of connector groups on the interactions of substituents with carbon-centered radicals. (2012) (8)
- MOLECULAR STRUCTURE, ROTATIONAL CONSTANTS, AND VIBRATIONAL FREQUENCIES FOR ETHYNAMINE (NH2-CCH): A POSSIBLE INTERSTELLAR MOLECULE (1984) (8)
- Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation. (2015) (8)
- Structures and stabilities of three-membered rings from ab initio molecular orbital theory (1973) (8)
- A G2 study of SH+ exchange reactions involving lone-pair donors and unsaturated hydrocarbons. (2001) (8)
- AN EVALUATION OF ADDITIVITY SCHEMES FOR THE ESTIMATION OF HEATS OF FORMATION OF DISTONIC RADICAL CATIONS (1997) (8)
- Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations. (2016) (8)
- The 3‐21G(N*) basis set: An economical polarized basis set for ab initio studies on nitrogen‐containing molecules (1987) (8)
- Bond-stretch isomerism in [2,2,2]propellanes (1977) (8)
- Simple models for describing the fragmentation behavior of multiply charged cations (1988) (7)
- A Model Theoretical Study for Alkylation in Benzimidazoles : ab initio Electrostatic Potentials (1979) (7)
- Intramolecular chiral discrimination between meso and d, l isomers (1975) (7)
- Structures and stabilities of [C3H2]+• and [C3H2]2+ ions (1989) (7)
- Exchange and insertion reactions involving borane adducts of phosphirane and phosphirene: a G2(MP2) ab initio investigation (1999) (7)
- Molecular polarisability. The dipole moments and molar Kerr constants of benzaldehyde, acetophenone, 1,4-diformylbenzene, and 1,4-diacetylbenzene (1971) (7)
- Structures and rearrangement processes for the prototype alkyl, alkenyl and alkynyl anions: A theoretical study of the ethyl, ethenyl and ethynyl anions (1987) (7)
- A pairwise additivity scheme for conformational energies of substituted ethanes (1975) (7)
- Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation. (2017) (7)
- Are the Approach Directions of σ and π Nucleophiles to the Sulfur Atom of Thiiranium and Thiirenium Ions Different (2000) (7)
- Molecular polarisability. The conformations of diphenyl ketone, dimesityl ketone, and mesityl phenyl ketone as solutes (1967) (7)
- Exchange reactions of chloriranium and chlorirenium ions: a G2 investigation 2 2 Dedicated to Profes (1999) (7)
- Substituent effects in isoxazoles: identification of 4-substituted isoxazoles as Michael acceptors (2002) (6)
- Models for Free-Radical Copolymerization Propagation Kinetics (1999) (6)
- Uncatalyzed 1,4-hydrogenation of polycyclic aromatic hydrocarbons: A computational study (2007) (6)
- On the interaction of geminal fluorines and geminal cyano groups. ‘anomalous’ ordering of rotational barriers in fluoroethanes (1975) (6)
- Ab initio studies on amides: conformational preferences of formimide and barriers to interconversion of the conformers (1980) (6)
- 1-Aza-4-boratricyclo[2.2.2.01,4]octane and 1-aza-4-borabicyclo[2.2.2]octane: stable bond-stretch isomers? an ab initio study (1976) (6)
- Modeling β-Scission Reactions of Peptide Backbone Alkoxy Radicals: Backbone C-C Bond Fission. (2005) (6)
- Nitrosyl cyanide and related aspects of the ONCN potential surface (1978) (6)
- CONFORMATIONS OF FURAN-, PYRROLE-, AND PYRIDINE-CARBOXALDEHYDES- AN AB INITIO MOLECULAR ORBITAL STUDY (1978) (6)
- Molecular polarisability. Association of some aromatic aldehydes and ketones with benzene (1971) (6)
- The structure of the C2H2+4 dication (1987) (6)
- Cyclopentadienylideneketene: Theoretical confirmation of a key infrared band (1992) (6)
- Proton-bound homodimers involving second-row atoms (2012) (6)
- Unusual gas-phase isomers of simple organic radical cations (1983) (6)
- Multiply charged aromatic cations : The heptalenium dication (1978) (5)
- Rearrangement and fragmentation pathways of [C3H7Z]+ ions (Z = NH and S): are ion-neutral complexes important? (2000) (5)
- Glossary of terms used in physical organic chemistry (IUPAC Recommendations 2021) (2022) (5)
- The structure of the cyclobutane radical cation (1983) (5)
- Hydrogen-atom attack on phenol and toluene is ortho-directed. (2016) (5)
- An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides (2018) (5)
- Molecular polarisability. The conformations of some polynuclear aromatic hydrocarbons (1968) (5)
- Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry (2016) (5)
- A theoretical approach to substituent effects. A comparison of the isoelectronic BH 3− , CH3, and NH 3+ groups and their interaction with substituents in disubstituted benzenes (1981) (5)
- The heat of formation of the acetyl cation: a theoretical evaluation (1990) (5)
- Exchange of Cl+ between Lone-Pair Donors and π-Donors: A Computational Study (2000) (5)
- A theoretical study of the C3H42+ potential energy surface (1989) (5)
- Erratum: “An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure” [J. Chem. Phys. 108, 604 (1998)] (1998) (4)
- Erratum: Classical trajectory study of the decomposition of HCOH⋅+ on a symmetry‐invariant potential‐energy surface [J. Chem. Phys. 96, 1093 (1992)] (1992) (4)
- An additivity scheme for conformational energies in substituted ethanes (1974) (4)
- Understanding Alkyl Substituent Effects in R-O Bond Dissociation Reactions in Open- and Closed-Shell Systems (2004) (4)
- The vinyl dication (CH2CH2+: classical or bridged? (1988) (4)
- A Theoretical Approach to Substituent Interactions in Substituted Benzenes (2007) (4)
- THE WEAKLY EXOTHERMIC REARRANGEMENT OF METHOXY RADICAL (CH3O) TO THE HYDROXYMETHYL RADICAL (CH2OH) (1983) (4)
- Creation of a Simple Stable Enol. The Stabilizing Properties of the Diazonium Substituent (1979) (4)
- Intramolecular Hydrogen Migration in Ionized Amines: A Theoretical Study of the Gas-Phase Analogues of the Hofmann-Lffler and Related Rearrangements (1987) (4)
- Comment on the ionization energy of B2F4. (2012) (4)
- Molecular polarisability. Conformations of some substituted styrenes (1971) (3)
- An ab initio study concerning the experimental observability of C3H62+ isomers (1997) (3)
- An ab Initio Study of Ionised Cyclobutanone and Cyclopentanone. Comparison of the Thermodynamic and Kinetic Stabilities of the Distonic Isomers ĊH2(CH2) n +C = O (1998) (3)
- Influence of substituent electronegativities on conformational preferences in 1,2-disubstituted ethanes (1978) (3)
- Molecular polarisability. The dipole moments and molar Kerr constants of 1,3- and 1,4-diacetylbenzenes and their polymethylated derivatives (1969) (3)
- MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 20, C3H7(+) CATIONS WITH A POLARIZED BASIS SET (1974) (3)
- The involvement of ion–neutral complexes in ethylene loss from [PhC(CH3)2]+ and its isomers (2000) (3)
- Theoretical Thermochemistry of Radicals (2001) (3)
- John A. Pople: early ab initio days (1990) (3)
- Rearrangement and Dissociative Reactions of the Methanol Radical Cation (CH3OH×+): A Comparison of Theory and Experiment (1992) (3)
- Interconversion of (S)-Glutamate and (2S,3S)-3-Methylaspartate: A Distinctive B12-Dependent Carbon-Skeleton Rearrangement. (2001) (3)
- Ab initio studies of hydrazines: equilibrium structures of 1,1-dimethylhydrazine and transition structures connecting them (1987) (3)
- Radical Addition to Alkenes: A Theoretical Perspective (1998) (3)
- Spontaneous intramolecular hydrogen migration in ionized ethane-1,2-diol (1987) (3)
- Solvation of the Glycyl Radical. (2018) (2)
- Modelling the Effect of Conformation on Hydrogen-Atom Abstraction from Peptides (2018) (2)
- Molecular polarisability. The Molar Kerr constants of aniline and of three substituted anilines in a variety of non-polar media (1968) (2)
- Trithia[1.1.1]Propellane (1993) (2)
- Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes — An Experimental and Theoretical Perspective (2001) (2)
- Seventh Asia-Pacific Conference of Theoretical and Computational Chemistry (APCTCC7) (2016) (2)
- Formation of three-membered phosphorus heterocycles via ligand-exchange reactions in mono-adducts of the phosphenium ion: an ab initio investigation (2000) (2)
- Homoanomeric Effect in the 1,2-Dimethoxyethyl Radical (2003) (2)
- Heats of Formation for Second-Row Hydrides (2)
- Molecular polarisability. The conformations of 1-acetyl- and 1,5-diacetyl-naphthalenes and -anthracenes (1969) (2)
- Ab Initio Predictions of the Gas-Phase Acidities of Diazirine and Diazomethane* (1995) (2)
- Molecular orbital theory of carbanions (1987) (2)
- Intramolecular Interactions Through Triple Bonds. Internal Rotation in Aminoborylpolyynes, NH2(C≡C)n BH2 (1980) (2)
- How B6 Helps B12: The Roles of B6, B12, and the Enzymes in Aminomutase‐Catalyzed Reactions. (2001) (2)
- Alkaplanes: A Class of Neutral Hydrocarbons Containing a Potentially Planar Tetracoordinate Carbon. (1993) (2)
- Rotational barriers in substituted ethyl radicals (1974) (1)
- A Special Issue of the European Journal of Mass Spectrometry on Gas-Phase Ion Chemistry and Thermochemistry Dedicated to John L. Holmes (2004) (1)
- Molecular polarisability. The conformation of 9-benzoylanthracene (1969) (1)
- The HCNArF+ cation: prediction of a stable argon-nitrogen bonded species (1989) (1)
- Theoretical studies of coenzyme B 12 -dependent carbon-skeleton rearrangements (2001) (1)
- David Parker Craig 1919–2015 (2017) (1)
- Molecular polarisability. The anisotropic polarisabilities of anthracene and several halogenated anthracenes (1967) (1)
- Ylides and Ylidions: A Comparative Study of Unusual Gas-Phase Structures. (1987) (1)
- Polarity, polarisability, and association in methyl- and chloro-anilines (1969) (1)
- The geometric and electronic structure of C6O64−. Spin multiplicity of the ground state (1981) (1)
- Obituary: John A. Pople (1925–2004) (2004) (1)
- A revised mechanism for the structure‐specific gas phase enol cation‐cyclobutanol reaction (1981) (1)
- Thermochemistry and Ion-Molecule Reactions of Isomeric C3H×+ 2 Cations (1993) (1)
- Fragmentation Mechanisms for Multiply-Charged Cations (1988) (1)
- Refined thermochemistry for the methanol radical cation (CH{sub 3} OH{sup {lg_bullet}+}) and its distonic isomer (CH{sub 2}OH{sub 2}{sup {lg_bullet}+}) (1992) (1)
- Is the methylenemethonium radical cation (ĊH2CH4) a stable species (1985) (1)
- Structure and stability of the tetrahydridoselenonium dication, SeH42+ (1990) (1)
- Autobiography of Leo Radom. (2019) (1)
- Ionized Methyl Formate (CH3OCHO×+) and Its Distonic Isomer (. times.CH2OC+HOH) (1992) (1)
- David Parker Craig AO FAA. 23 December 1919—1 July 2015 (2018) (1)
- Remembrance: John A. Pople (1925–2004) (2004) (1)
- Determination of the chirality of enantiomeric [16O, 17O, 18O] sulfate esters by IR spectroscopy: an ab initio evaluation (1995) (1)
- Dissociation Energies and Radical Stabilization Energies : An Assessment of Theoretical Procedures Through Comparison With Benchmark-Quality W 2 w Data (2012) (0)
- Structures and Rearrangement Processes for the Prototype Alkyl, Alkenyl, and Alkynyl Anions: A Theoretical Study of the Ethyl, Ethenyl and Ethynyl Anions (1987) (0)
- STRUCTURES AND STABILITIES OF ISOMERIC (10)ANNULENES (1981) (0)
- PRONOUNCED CONFORMATIONAL PREFERENCES IN 1,4‐DISUBSTITUTED BUT‐2‐YNES (1978) (0)
- Materials & Molecular Research NEAR AND (2012) (0)
- Isoelectronic Analogues of PN: Remarkably Stable Multiply Charged Cations. (1990) (0)
- The mechanism of action of coenzyme B12: A computational approach (INVITED LECTURE) (2009) (0)
- MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 19, GEOMETRIES AND ENERGIES OF C3H5(+) CATIONS, ENERGY RELATIONSHIPS AMONG ALLYL, VINYL, AND CYCLOPROPYL CATIONS (1973) (0)
- Toward a Consistent Mechanism for Diol Dehydratase Catalyzed Reactions: An Application of the Partial-Proton-Transfer Concept. (1999) (0)
- The Ethyl Dication (CH3CH·2+ 2): Classical (Open) or Nonclassical (Bridged)? (1987) (0)
- B-12-mediated reactions: A theoretical examination (1999) (0)
- Is the PhCH2(N2O)+ cation likely to be a reaction intermediate? a theoretical study (1987) (0)
- Computational Study of the Catalytic Mechanism of B12-Independent Glycerol Dehydratase (GDH) (2010) (0)
- Obituary: John Anthony Pople (1925-2004) (2004) (0)
- VIBRATIONAL FREQUENCIES OF THE CYANOCARBENE (HCCN) MOLECULE. A NEAR DEGENERACY BETWEEN BENT CYANOCARBENE AND LINEAR ALLENE-RELATED GEOMETRIES (1983) (0)
- Organic chemical applications of Ab initio molecular orbital theory : a collection of the published work of Leo Radom for the period 1970-1981 (1981) (0)
- The Heat of Formation of Formaldimine. (1992) (0)
- Housing for a handheld vacuum cleaner (1984) (0)
- Structures and Stabilities of Singly Charged Three-Electron Hemibonded Systems and Their Hydrogen-Bonded Isomers. (1988) (0)
- Theoretical and Experimental Structures of Vinyl Chloride and Vinyl Bromide. (1993) (0)
- Emerging Technology to Unlock Nature's Secrets (2010) (0)
- Remarkable Stabilities of the Diatomic Multiply Charged Cations SiHe.3+ and SiHe4+ (1988) (0)
- The Hemibonded Dimer Radical Cation of Thiirane. (1989) (0)
- Theoretical aspects of free radical reactions (1997) (0)
- Relative Stabilities and Hydride Affinities of Silatropylium and Silabenzyl Cations and Their Isomers. Comparison with the Carbon Analogues Tropylium and Benzyl Cations. (1997) (0)
- MOLECULAR CONFORMATIONS OF FORMIC ANHYDRIDE AND DIVINYL ETHER. AN AB INITIO MOLECULAR ORBITAL STUDY (1977) (0)
- Rearrangement and Dissociative Processes in the [H2, C, O].+Potential Energy Surface: An Example of Nonergodic Behavior? (1986) (0)
- Housing for a hand vacuum cleaner housing for a hand vacuum cleaner (1985) (0)
- AN AB INITIO MOLECULAR ORBITAL STUDY OF ETHYLENEDIONE (O=C=C=O) (1975) (0)
- Students and Collaborators of Leo Radom. (2019) (0)
- STRUCTURES AND STABILITIES OF 1,6-METHANO(10)ANNULENE AND ITS DERIVATIVES (1983) (0)
- O-03 - Oxidation of disulphide bonds is markedly affected by structure and environment: Implications for protein modification (2016) (0)
- An Elusive Radical Intermediate in the Coenzyme-B12-Mediated Reactions (2014) (0)
- Trithia(1,1,1)propellane (1993) (0)
- Multiply Charged Isoelectronic Analogues of C3H+ 3: Cyclic or Open Chain? (1989) (0)
- Reply to Comment on “Cyclopentadienylideneketene: theoretical confirmation of a key infrared band” (1993) (0)
- QM/MM study of the inactivation of the B12-dependent dehydratases by substrate glycerol (2012) (0)
- Structure of Vinyl Alcohol: A Resolution of the Discrepancy Between Theory and Experiment. (1991) (0)
- Modeling elementary reactions in coke formation from principles (2006) (0)
- Structure, IR and Raman Spectra, and Thermochemistry of Trithia(1.1.1) propellane (1992) (0)
- Reliable theoretical procedures for calculating the rate of methyl radical addition to double and triple carbon-carbon bonds (2004) (0)
- The Potential Energy Surface for the [ C 2 H 20 ] " System : The Ketene Radical Cation [ CH , = C = O ] " and its Isomers (2005) (0)
- Photographic Autobiography of Leo Radom (2019) (0)
- THE GEOMETRIC AND ELECTRONIC STRUCTURE OF C6O64-. SPIN MULTIPLICITY OF THE GROUND STATE (1981) (0)
- Suicide inactivation in the coenzyme B 12 -dependent enzyme diol dehydratase (2006) (0)
- Supplementary material from "David Parker Craig AO FAA. 23 December 1919 — 1 July 2015" (2017) (0)
- EFFECTS OF ALKYL GROUPS ON ACIDITIES AND BASICITIES IN THE GAS PHASE, AN AB INITIO MOLECULAR ORBITAL STUDY (1975) (0)
- Curriculum Vitae of Leo Radom. (2019) (0)
- Ship-in-Bottle Photochemistry RPM-1: A Recyclable Nanoporous Material Suitable for Ship-In-Bottle Synthesis and Large Hydrocarbon Sorption** (2003) (0)
- Theoretical Studies of Radical Enzymes (2012) (0)
- Composite membrane for diaphragm pumps (2002) (0)
- Ab initio studies on amides: triformamide (1981) (0)
- Heat of Formation for the Hydroxymethylene Radical Cation. The Importance of Reverse Activation Energy (1990) (0)
- Ylide Dications: An Examination of First- and Second-Row Systems. (1987) (0)
- A planar hydrazine: bi(1,2,3-azadiboriridin-1-yl) (1985) (0)
- A Simple Model for the Mean and Difference of NH-Stretching Frequencies for NH2 Groups, and Its Application to Results of Some ab initio Vibrational-Frequency Calculations (1988) (0)
- Heats of Formation of Alkali and Alkaline Earth Oxides and Hydroxides: Some Dramatic Failures of the G2 Method. (1999) (0)
- BOND-STRETCH ISOMERISM IN (2,2,2)PROPELLANES (1977) (0)
- Structure of the Cyclobutane Radical Cation (1983) (0)
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