List of works - Leo Radom

A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds

article published in 2001

Ab initio evidence for slow fragmentation in RAFT polymerization

scientific article

Ab initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles

scientific article

Accelerated Protein Synthesis via One-Pot Ligation-Deselenization Chemistry

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

scientific article

Alkoxy radicals in the gaseous phase: β-scission reactions and formation by radical addition to carbonyl compounds

article

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides

scientific article published on 19 November 2018

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene

scientific article published in July 2006

An evaluation of the performance of density functional theory, MP2, MP4, F4, G2(MP2) and G2 procedures in predicting gas-phase proton affinities

Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions

scientific article published on 12 April 2012

Assigning absolute values to proton affinities: a differentiation between competing scales

article published in 1993

Autobiography of Leo Radom

scientific article published on 01 December 2019

BDE261: a comprehensive set of high-level theoretical bond dissociation enthalpies.

scientific article published on 15 May 2012

Base-catalyzed hydrogenation: rationalizing the effects of catalyst and substrate structures and solvation

scientific article

Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations

scientific article published on 04 February 2016

Bond dissociation energies and radical stabilization energies: an assessment of contemporary theoretical procedures

scientific article published on 30 November 2007

Calculation of Proton Affinities Using the G2(MP2,SVP) Procedure

Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines

scientific article published on 15 February 2019

Characterization of the bifurcated structure of the water dimer

Chemoselective peptide ligation-desulfurization at aspartate

scientific article published on 24 July 2013

Comparison of the Kinetics and Thermodynamics for Methyl Radical Addition to CC, CO, and CS Double Bonds

article

Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12

scientific article published on 29 June 2018

Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts

scientific article

David Parker Craig AO FAA. 23 December 1919—1 July 2015

Design of radical-resistant amino acid residues: a combined theoretical and experimental investigation

scientific article published in April 2003

Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase

scientific article published in June 2005

Effect of Hydrogen Bonding and Partial Deprotonation on the Oxidation of Peptides

scientific article published on 2 February 2018

Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems

scientific article published on 07 April 2014

Entropies and Free Energies of Protonation and Proton-Transfer Reactions

scientific article published in 1997

Ethynamine: the remarkable acid-strengthening and base-weakening effect of the acetylenic linkage. A comparison with ethenamine and methylamine

scientific article published in 1992

Ethynol: a theoretical prediction of remarkably high gas-phase acidity

scientific article published in 1989

Evaluation of accurate gas-phase acidities

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures

scientific article

Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes-An Experimental and Theoretical Perspective

scientific article

Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts

scientific article published on 01 March 2016

Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions

scientific article

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

scientific article published on 29 July 2016

Gas-Phase Non-Identity S N 2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study

scientific article (publication date: 1996)

Gas-Phase Reactions between Urea and Ca2+: The Importance of Coulomb Explosions

Gas-phase acidities: a comparison of density functional, MP2, MP4, F4, G2(MP2, SVP), G2(MP2) and G2 procedures

Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation

scientific article published on 01 October 2015

Gaussian‐2 (G2) theory: Reduced basis set requirements

H and D attachment to naphthalene: spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations.

scientific article published on 19 March 2015

Heat of Formation of thetert-Butyl Radical

article published in 1998

Heat of formation for the hydroxymethylene radical cation: the importance of reverse activation energy

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures

Heats of Formation of Alkali and Alkaline Earth Oxides and Hydroxides: Some Dramatic Failures of the G2 Method

article

Hydrogen abstraction by chlorine atom from amino acids: remarkable influence of polar effects on regioselectivity

scientific article published on 26 September 2011

Hydrogen from Formic Acid through Its Selective Disproportionation over Sodium Germanate-A Non-Transition-Metal Catalysis System

scientific article published on 28 August 2014

Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry.

scientific article

Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical

scientific article published on 29 July 2014

Hydrogen-atom attack on phenol and toluene is ortho-directed.

scientific article

Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation

scientific article published on 23 May 2017

In search of radical intermediates in the reactions catalyzed by lysine 2,3-aminomutase and lysine 5,6-aminomutase

scientific article

Interactions between Neutral Molecules and Ca2+: An Assessment of Theoretical Procedures

Ionized methyl formate (CH3OCHO.ovrhdot.+) and its distonic isomer (.ovrhdot.CH2OC+HOH)

scientific article published in 1992

Methyl Radical Addition to CS Double Bonds: Kinetic versus Thermodynamic Preferences

article

Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide: a kinetic and computational study

scientific journal article

Modeling the reactions catalyzed by coenzyme B12-dependent enzymes.

scientific article published on May 2010

Neutralization-reionization and ab initio study of the CH2CHSOH ⇄ CH3CHSO rearrangement

New Theoretical and Experimental Proton Affinities for Methyl Halides and Diazomethane: A Revision of the Methyl Cation Affinity Scale

Obituary: John A. Pople (1925-2004).

scientific article

On the inclusion of post-MP2 contributions to double-hybrid density functionals.

scientific article published in July 2015

One-electron reduction of N-chlorinated and N-brominated species is a source of radicals and bromine atom formation

scientific article

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions

scientific article published on 10 April 2015

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals

scientific article published on 01 September 2014

Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction

scientific article published on 25 September 2012

Potential energy surfaces describing ion complexes containing molecular hydrogen

article by Josef Ischtwan et al published 15 July 1992 in Journal of Chemical Physics

Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion

scholarly article

Proton-bound homodimers involving second-row atoms

article by Bun Chan et al published February 2012 in Theoretical Chemistry Accounts

Rapid additive-free selenocystine-selenoester peptide ligation

scientific article published on 03 November 2015

Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability

scientific article published on 12 December 2016

Rearrangement and dissociative reactions of the methanol radical cation (CH3OH.bul.+): a comparison of theory and experiment

scientific article published in 1991

Rearrangements in Model Peptide-Type Radicalsvia Intramolecular Hydrogen-Atom Transfer

article

Refined calculations of the structures and stabilities of the formyl (HCO+) and isoformyl (COH+) cations

Refined thermochemistry for the methanol radical cation (CH3OH.cntdot.+) and its distonic isomer (CH2OH2.cntdot.+)

Restricted-Open-Shell G4(MP2)-Type Procedures

scientific article published on 11 November 2016

Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach.

scientific article published on 11 October 2016

Solvation of the Glycyl Radical

scientific article published on 30 August 2018

Structure of vinyl alcohol: a resolution of the discrepancy between theory and experiment

scientific article published in 1990

Substituent Effects in Xanthate-Mediated Polymerization of Vinyl Acetate: Ab Initio Evidence for an Alternative Fragmentation Pathway

article

The carbon-skeleton rearrangement in tropane alkaloid biosynthesis

scientific article published on 16 July 2008

The energy difference between formaldehyde and hydroxymethylene radical cations: failure of unrestricted (UMP2) and restricted (RMP2) Møller—Plesset procedures

article published in 1992

The heat of formation of the acetyl cation: a theoretical evaluation

The reversible addition-fragmentation chain transfer process and the strength and limitations of modeling: Comment on ?the magnitude of the fragmentation rate coefficient?

article

The vinylidene-acetylene rearrangement. A phantom minimum on the MP2 potential energy surface

Theoretical and experimental structures of vinyl chloride and vinyl bromide

Theoretical and experimental structures of vinyl fluoride and vinyl alcohol

Thermochemistry and kinetics of hydrogen abstraction by methyl radical from polycyclic aromatic hydrocarbons

scientific article published on December 2006

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)

Transition structures for the interchange of hydrogen atoms within the water dimer

article

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

scientific article published in August 2005

Understanding the Mechanism of B12-Dependent Methylmalonyl-CoA Mutase: Partial Proton Transfer in Action

article by David M. Smith et al published October 1999 in Journal of the American Chemical Society

Understanding the mechanism of action of B12-dependent ethanolamine ammonia-lyase: synergistic interactions at play

scientific article published in November 2002

Unimolecular rearrangements connecting hydroxyethylidene (CH3-C-OH), acetaldehyde (CH3-CH:O), and vinyl alcohol (CH2:CH-OH)

article

Vibrational frequencies of the cyanocarbene (HCCN) molecule. A near degeneracy between bent cyanocarbene and linear allene-related geometries

article

W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol(-1) Accuracy

scientific article published on 01 May 2015

W3X: A Cost-Effective Post-CCSD(T) Composite Procedure

scientific article published on 21 October 2013

Watson-Crick Base Pair Radical Cation as a Model for Oxidative Damage in DNA.

scientific article published on 19 June 2017

What Is the Origin of the Contrathermodynamic Behavior in Methyl Radical Addition to Alkynes versus Alkenes?

article

What factors determine whether a proton-bound homodimer has a symmetric or an asymmetric hydrogen bond?

Zeolite-catalyzed hydrogenation of carbon dioxide and ethene

scientific article published on 01 July 2008

Zeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study

scientific article published in 2000

α-Hydrogen Abstraction by •OH and •SH Radicals from Amino Acids and Their Peptide Derivatives

scientific article published on 7 March 2016

List of works by Leo Radom

A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C−H···N Hydrogen Bonds

Ab initio evidence for slow fragmentation in RAFT polymerization

Ab initio investigation of the fragmentation of 5,5-diamino-substituted 1,4,2-oxathiazoles

Accelerated Protein Synthesis via One-Pot Ligation-Deselenization Chemistry

Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

Alkoxy radicals in the gaseous phase: β-scission reactions and formation by radical addition to carbonyl compounds

An ONIOM investigation of the effect of conformation on bond dissociation energies in peptides

An assessment of theoretical procedures for predicting the thermochemistry and kinetics of hydrogen abstraction by methyl radical from benzene

An evaluation of the performance of density functional theory, MP2, MP4, F4, G2(MP2) and G2 procedures in predicting gas-phase proton affinities

Assessment of theoretical procedures for calculating barrier heights for a diverse set of water-catalyzed proton-transfer reactions

Assigning absolute values to proton affinities: a differentiation between competing scales

Autobiography of Leo Radom

BDE261: a comprehensive set of high-level theoretical bond dissociation enthalpies.

Base-catalyzed hydrogenation: rationalizing the effects of catalyst and substrate structures and solvation

Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations

Bond dissociation energies and radical stabilization energies: an assessment of contemporary theoretical procedures

Calculation of Proton Affinities Using the G2(MP2,SVP) Procedure

Carnosine and Carcinine Derivatives Rapidly React with Hypochlorous Acid to Form Chloramines and Dichloramines

Characterization of the bifurcated structure of the water dimer

Chemoselective peptide ligation-desulfurization at aspartate

Comparison of the Kinetics and Thermodynamics for Methyl Radical Addition to CC, CO, and CS Double Bonds

Computational Tale of Two Enzymes: Glycerol Dehydration With or Without B12

Computational design of effective, bioinspired HOCl antioxidants: the role of intramolecular Cl+ and H+ shifts

David Parker Craig AO FAA. 23 December 1919—1 July 2015

Design of radical-resistant amino acid residues: a combined theoretical and experimental investigation

Divergent mechanisms of suicide inactivation for ethanolamine ammonia-lyase

Effect of Hydrogen Bonding and Partial Deprotonation on the Oxidation of Peptides

Effect of protonation state and interposed connector groups on bond dissociation enthalpies of alcohols and related systems

Entropies and Free Energies of Protonation and Proton-Transfer Reactions

Ethynamine: the remarkable acid-strengthening and base-weakening effect of the acetylenic linkage. A comparison with ethenamine and methylamine

Ethynol: a theoretical prediction of remarkably high gas-phase acidity

Evaluation of accurate gas-phase acidities

Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures

Factors Controlling the Addition of Carbon-Centered Radicals to Alkenes-An Experimental and Theoretical Perspective

Factors influencing the formation of polybromide monoanions in solutions of ionic liquid bromide salts

Fluorine peroxide (FOOF): A problem molecule for theoretical structural predictions

Frequency Scale Factors for Some Double-Hybrid Density Functional Theory Procedures: Accurate Thermochemical Components for High-Level Composite Protocols

Gas-Phase Non-Identity S N 2 Reactions of Halide Anions with Methyl Halides: A High-Level Computational Study

Gas-Phase Reactions between Urea and Ca2+: The Importance of Coulomb Explosions

Gas-phase acidities: a comparison of density functional, MP2, MP4, F4, G2(MP2, SVP), G2(MP2) and G2 procedures

Gas-phase structure and reactivity of the keto tautomer of the deoxyguanosine radical cation

Gaussian‐2 (G2) theory: Reduced basis set requirements

H and D attachment to naphthalene: spectra and thermochemistry of cold gas-phase 1-C10H9 and 1-C10H8D radicals and cations.

Heat of Formation of thetert-Butyl Radical

Heat of formation for the hydroxymethylene radical cation: the importance of reverse activation energy

Heats of Formation of Alkali Metal and Alkaline Earth Metal Oxides and Hydroxides: Surprisingly Demanding Targets for High-Level ab Initio Procedures

Heats of Formation of Alkali and Alkaline Earth Oxides and Hydroxides: Some Dramatic Failures of the G2 Method

Hydrogen abstraction by chlorine atom from amino acids: remarkable influence of polar effects on regioselectivity

Hydrogen from Formic Acid through Its Selective Disproportionation over Sodium Germanate-A Non-Transition-Metal Catalysis System

Hydrogen-adduction to open-shell graphene fragments: spectroscopy, thermochemistry and astrochemistry.

Hydrogen-atom abstraction from a model amino acid: dependence on the attacking radical

Hydrogen-atom attack on phenol and toluene is ortho-directed.

Impact of Hydrogen Bonding on the Susceptibility of Peptides to Oxidation

In search of radical intermediates in the reactions catalyzed by lysine 2,3-aminomutase and lysine 5,6-aminomutase

Interactions between Neutral Molecules and Ca2+: An Assessment of Theoretical Procedures

Ionized methyl formate (CH3OCHO.ovrhdot.+) and its distonic isomer (.ovrhdot.CH2OC+HOH)

Methyl Radical Addition to CS Double Bonds: Kinetic versus Thermodynamic Preferences

Model for the exceptional reactivity of peroxiredoxins 2 and 3 with hydrogen peroxide: a kinetic and computational study

Modeling the reactions catalyzed by coenzyme B12-dependent enzymes.

Neutralization-reionization and ab initio study of the CH2CHSOH ⇄ CH3CHSO rearrangement

New Theoretical and Experimental Proton Affinities for Methyl Halides and Diazomethane: A Revision of the Methyl Cation Affinity Scale

Obituary: John A. Pople (1925-2004).

On the inclusion of post-MP2 contributions to double-hybrid density functionals.

One-electron reduction of N-chlorinated and N-brominated species is a source of radicals and bromine atom formation

Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

Outcome-changing effect of polarity reversal in hydrogen-atom-abstraction reactions

Performance of Density Functional Theory Procedures for the Calculation of Proton-Exchange Barriers: Unusual Behavior of M06-Type Functionals

Performance of Gradient-Corrected and Hybrid Density Functional Theory: Role of the Underlying Local Density Approximation and the Gradient Correction

Potential energy surfaces describing ion complexes containing molecular hydrogen

Preparation of an ion with the highest calculated proton affinity: ortho-diethynylbenzene dianion

Proton-bound homodimers involving second-row atoms

Rapid additive-free selenocystine-selenoester peptide ligation

Reactivity of disulfide bonds is markedly affected by structure and environment: implications for protein modification and stability

Rearrangement and dissociative reactions of the methanol radical cation (CH3OH.bul.+): a comparison of theory and experiment

Rearrangements in Model Peptide-Type Radicalsvia Intramolecular Hydrogen-Atom Transfer

Refined calculations of the structures and stabilities of the formyl (HCO+) and isoformyl (COH+) cations

Refined thermochemistry for the methanol radical cation (CH3OH.cntdot.+) and its distonic isomer (CH2OH2.cntdot.+)

Restricted-Open-Shell G4(MP2)-Type Procedures

Role of Hydrogen Bonding on the Reactivity of Thiyl Radicals: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach.