List of works - Jonathan M. Goodman

(Z)-Selective Takai olefination of salicylaldehydes

scientific article published on 20 February 2017

1,3-Dipolar cycloaddition of nitrones with phenylvinyl sulfone. An experimental and theoretical study

1,5-anti stereocontrol in the boron-mediated aldol reactions of beta-alkoxy methyl ketones: the role of the formyl hydrogen bond

scientific article published on 23 January 2008

A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid Catalyzed Enantioselective Minisci Reaction

scientific article published on 30 November 2020

A DFT study on the regioselectivity of the reaction of dichloropropynylborane with isoprene

scientific article published in May 2003

A Double Ring Closing Metathesis Reaction in the Rapid, Enantioselective Synthesis of NK-1 Receptor Antagonists

scientific article published on 01 March 2001

A History of the Molecular Initiating Event

scientific article published on 30 November 2016

A Model for the Enantioselectivity of Imine Reactions Catalyzed by BINOL−Phosphoric Acid Catalysts ⬇️

scientific article published on February 10, 2011

A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines.

scientific article published on 29 April 2016

A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities

article published in 2007

A possible extension to the RInChI as a means of providing machine readable process data

scientific article published on 11 April 2017

A review of molecular representation in the age of machine learning

scientific article published in 2022

A theoretical study of the reaction of alkynylboranes with butadiene: competition between cycloaddition and alkynylboration

scientific article published in November 2002

A tricycloheptane product in cationic rearrangements

scientific article published in October 2003

Aldol reactions in polypropionate synthesis: High π-face selectivity of enol borinates from α-chiral methyl and ethyl ketones under substrate control

Aldol reactions of methylketones using chiral boron reagents: A reversal in aldehyde enantioface selectivity

article published in 1989

Amodiaquinium dichloride dihydrate from laboratory powder diffraction data

Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability

scientific article published on 01 September 2010

Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation

scientific article published in June 2009

Asymmetric Boronate Addition to o-Quinone Methides: Ligand Exchange, Solvent Effects, and Lewis Acid Catalysis

article

Asymmetric conjugate addition of alkynylboronates to enones: rationale for the intriguing catalysis exerted by binaphthols

scientific article published in March 2006

Aziridinium ring opening: a simple ionic reaction pathway with sequential transition states

BINOPtimal: a web tool for optimal chiral phosphoric acid catalyst selection

scientific article published on 01 February 2019

Base-Mediated Cascade Rearrangements of Aryl-Substituted Diallyl Ethers

scientific article published on 08 January 2015

CATMoS: Collaborative Acute Toxicity Modeling Suite

scientific article published in April 2021

Charge-assisted phosph(v)azane anion receptors

scientific article published on 01 March 2020

Chemical Applications of Molecular Modeling

book

Chemical documents: machine understanding and automated information extraction

scientific article published on 20 October 2004

Chemistry on the world-wide-web: a ten year experiment

scientific article published on 3 September 2004

Computational assessment of synthetic procedures

scientific article published on 22 June 2007

Computational evaluation of asymmetric Diels–Alder reactions of vinylboranes with chiral dienes

Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts <i>via</i> a radical pathway

scientific article published in 2022

Computer-assisted design of asymmetric 1,3-dipolar cycloadditions between dimethylvinylborane and chiral nitrones

Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution

Confidence in Inactive and Active Predictions from Structural Alerts

scientific article published on 09 December 2020

Conformational changes of trialanine in sodium halide solutions: An in silico study

Conformational preferences of R1R2CO·H2BF complexes

Controlling neighbouring group participation from thioacetals

Defining Molecular Initiating Events in the Adverse Outcome Pathway Framework for Risk Assessment

scientific article published on 10 November 2014

Diclofenac Solubility: Independent Determination of the Intrinsic Solubility of Three Crystal Forms

scientific article published on 14 February 2007

Doubling the power of DP4 for computational structure elucidation.

scientific article published on 18 October 2017

Dynamic combinatorial discovery of a [2]-catenane and its guest-induced conversion into a molecular square host

scientific article

Enantiopure 2-Substituted Glyceraldehyde Derivatives by Aza-Claisen Rearrangement or C-Alkylation of Enamines

scientific article published on 25 September 2008

Enantioselectivity in the boron aldol reactions of methyl ketones

scientific article published on 01 May 2007

Expanding DP4: application to drug compounds and automation.

scientific article

Experimental data checker: better information for organic chemists.

scientific article

Exploration of the accessible chemical space of acyclic alkanes

scientific article published on 20 October 2007

Findings of the challenge to predict aqueous solubility.

scientific article

Goldilocks Catalysts: Computational Insights into the Role of the 3,3' Substituents on the Selectivity of BINOL-Derived Phosphoric Acid Catalysts.

scientific article

Guest Binding via N-H⋅⋅⋅π Bonding and Kinetic Entrapment by an Inorganic Macrocycle

scientific article published on 27 June 2019

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals ⬇️

scientific article published on October 25, 2010

Hydrogen bonding and pi-stacking: how reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions

scientific article published on April 2009

Hydrogen-bond stabilization in oxyanion holes: grand jeté to three dimensions ⬇️

scientific article published on January 25, 2012

In Silico Inspired Total Synthesis of (−)-Dolabriferol

scientific article published on 29 March 2012

InChI version 1.06: now more than 99.99% reliable

scientific article

International chemical identifier for chemical reactions.

scientific article published on 22 March 2013

International chemical identifier for reactions (RInChI)

scientific article (publication date: 24 October 2013)

International chemical identifier for reactions (RInChI).

scientific article

Intramolecular general acid catalysis of phosphate transfer. nucleophilic attack by oxyanions on the PO3 2- group

scientific article published in May 2005

Investigation of conjugate addition/intramolecular nitrone dipolar cycloadditions and their use in the synthesis of dendrobatid alkaloid precursors

scientific article published on 23 March 2004

Joining the crown family; the tetrameric, O-bridged macrocycle [{P(μ-NtBu)}2(μ-O)]4

scientific article published on 01 February 2009

Lewis Acid Catalysis and Ligand Exchange in the Asymmetric Binaphthol-Catalyzed Propargylation of Ketones

scientific article published on 26 August 2013

Ligand atom partial charges assignment for complementary electrostatic potentials

scientific article published on 01 October 1992

Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models

scientific article published on 23 December 2020

Mechanism of Amination of β-Keto Esters by Azadicarboxylates Catalyzed by an Axially Chiral Guanidine: Acyclic Keto Esters React through an E Enolate ⬇️

scientific article published on September 28, 2012

Mechanistic Insights into a BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Pictet–Spengler Reaction

scientific article published on 19 February 2015

Mechanistic Insights into the Catalytic Asymmetric Allylboration of Ketones: Brønsted or Lewis Acid Activation?

scientific article published on 01 January 2009

Mechanistic insights into the BINOL-derived phosphoric acid-catalyzed asymmetric allylboration of aldehydes

scientific article published on 25 January 2012

Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers

scientific article published on 05 March 2013

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

scientific article published on 22 February 2008

QRC: a rapid method for connecting transition structures to reactants in the computational analysis of organic reactivity

Quantitative Predictions for Molecular Initiating Events Using Three-Dimensional Quantitative Structure-Activity Relationships

scientific article published on 17 December 2019

ROBIA: A Reaction Prediction Program

scientific article published on 01 August 2005

RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops

scientific article published in 2022

Reversal of facial selectivity in a thia-Claisen rearrangement by incorporation of a vinylic bromine substituent

scientific article

Rotavap simulation and the estimation of boiling points

scientific article

Selecting Chiral BINOL-Derived Phosphoric Acid Catalysts: General Model To Identify Steric Features Essential for Enantioselectivity

scientific article published on 3 August 2017

Selection of a Pentameric Host in the Host-Guest Complexes {[{[P(μ-NtBu)]2(μ-NH)}5]⋅I}−[Li(thf)4]+and [{[P(μ-NtBu)]2(μ-NH)}5]⋅HBr⋅THF

scientific article published on 01 November 2004

Selection of the cis and trans phosph(iii)azane macrocycles [{P(µ-NtBu)}2(1-Y-2-NH-C6H4)]2(Y = O, S)

scientific article published on 13 April 2005

Self-assembly of trehalose molecules on a lysozyme surface: the broken glass hypothesis

scientific article published on 29 November 2010

Site-specific examination of secondary structure and orientation determination in membrane proteins: the peptidic (13)C=(18)O group as a novel infrared probe

scientific article published in November 2001

Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?

scientific article published on 15 July 2008

Solvent effects and hydration of a tripeptide in sodium halide aqueous solutions: an in silico study

scientific article published on 31 July 2007

Stereochemical elucidation of the 1,4 polyketide amphidinoketide I

scientific article published on 01 October 2003

Stereocontrol in a one-pot procedure for anionic oxy-Cope rearrangement followed by intramolecular aldol reaction

Stereostructure assignment of flexible five-membered rings by GIAO 13C NMR calculations: prediction of the stereochemistry of elatenyne

scientific article published on 10 May 2008

Structural Alerts and Random Forest Models in a Consensus Approach for Receptor Binding Molecular Initiating Events

scientific article published on 13 January 2020

Structural, Solid-State NMR and Theoretical Studies of the Inverse-Coordination of Lithium Chloride Using Group 13 Phosphide Hosts

scientific article published on 01 January 2007

Structure–activity studies of the pelorusides: new congeners and semi-synthetic analogues

scientific article published on 21 April 2011

Sulfonium Ylide Epoxidation Reactions: Methylene Transfer

Sulfonium ylide epoxidation reactions: methylene transfer.

scientific article published in April 2004

Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A

scientific article published on 10 June 2020

Synthesis of 2,3-O-benzyl-ribose and xylose and their equilibration

Synthetic and computational studies on the tricarboxylate core of 6,7-dideoxysqualestatin H5 involving a carbonyl ylide cycloaddition-rearrangement

scientific article published on 2 July 2010

Synthetic studies on siphonariid polypropionates: synthesis and isomerization of the caloundrin B trioxaadamantane ring system

scientific article published on 01 March 2009

The DP5 probability, quantification and visualisation of structural uncertainty in single molecules

scientific article published on 25 February 2022

The Most Reactive Amide As a Transition-State Mimic For cis–trans Interconversion

scientific article published on 09 January 2015

The ROBIA program for predicting organic reactivity

scientific article published in March 2006

The case for content integrity in electronic chemistry journals: The CLIC project

scientific article published in January 1995

The effect of haem in red and processed meat on the endogenous formation of N-nitroso compounds in the upper gastrointestinal tract.

scientific article published on 19 October 2006

The effect of sodium chloride on poly-l-glutamate conformation

scientific article published on 01 December 2008

The formation of high-purity isocyanurate through proazaphosphatrane-catalysed isocyanate cyclo-trimerisation: computational insights

scientific article published on 01 January 2013

The mechanism of TBD-catalyzed ring-opening polymerization of cyclic esters

scientific article published on 13 November 2007

The molecular basis for selective inhibition of unconventional mRNA splicing by an IRE1-binding small molecule

scientific article

The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation

scientific article published on 31 May 2019

The regioselective photochemical rearrangement of alpha-[PN(t)Bu](4)

scientific article published on 25 September 2009

The stereochemical assignment of acyclic polyols: a computational study of the NMR data of a library of stereopentad sequences from polyketide natural products

The stereochemistry of glabrescol

Theoretical Study of the Mechanism of Hantzsch Ester Hydrogenation of Imines Catalyzed by Chiral BINOL-Phosphoric Acids

scientific article published on 11 June 2008

Theoretical evaluation of the origin of the regio- and stereoselectivity in the Diels-Alder reactions of dialkylvinylboranes: studies on the reactions of vinylborane, dimethylvinylborane, and vinyl-9-BBN with trans-piperylene and isoprene.

scientific article

Theoretical study of the asymmetric conjugate alkenylation of enones catalyzed by binaphthols

scientific article published on 11 June 2008

To switch or not to switch: the effects of potassium and sodium ions on alpha-poly-L-glutamate conformations in aqueous solutions

scientific article published in August 2009

Toward the stereochemical assignment and synthesis of hemicalide: DP4f GIAO-NMR analysis and synthesis of a reassigned C16-C28 subunit

scientific article published on 01 March 2016

Transfer hydrogenation of ortho-hydroxybenzophenone ketimines catalysed by BINOL-derived phosphoric acid occurs by a 14-membered bifunctional transition structure

scientific article published on 8 August 2017

Understanding the Origins of Remote Asymmetric Induction in the Boron Aldol Reactions of β-Alkoxy Methyl Ketones

scientific article published on 01 September 2006

Understanding the mechanism of the asymmetric propargylation of aldehydes promoted by 1,1'-bi-2-naphthol-derived catalysts

scientific article published on 16 April 2013

Using 2D Structural Alerts to Define Chemical Categories for Molecular Initiating Events

scientific article published on 01 September 2018

Using Molecular Initiating Events To Generate 2D Structure-Activity Relationships for Toxicity Screening.

scientific article published on 7 September 2016

Using Transition State Modeling To Predict Mutagenicity for Michael Acceptors

scientific article published on 11 June 2018

What is the mechanism of amine conjugate additions to pyrazole crotonate catalyzed by thiourea catalysts?

scientific article published on 3 December 2008

What is the smallest saturated acyclic alkane that cannot be made?

scientific article

List of works by Jonathan M. Goodman

(Z)-Selective Takai olefination of salicylaldehydes

1,3-Dipolar cycloaddition of nitrones with phenylvinyl sulfone. An experimental and theoretical study

1,5-anti stereocontrol in the boron-mediated aldol reactions of beta-alkoxy methyl ketones: the role of the formyl hydrogen bond

A Computational and Experimental Investigation of the Origin of Selectivity in the Chiral Phosphoric Acid Catalyzed Enantioselective Minisci Reaction

A DFT study on the regioselectivity of the reaction of dichloropropynylborane with isoprene

A Double Ring Closing Metathesis Reaction in the Rapid, Enantioselective Synthesis of NK-1 Receptor Antagonists

A History of the Molecular Initiating Event

A Model for the Enantioselectivity of Imine Reactions Catalyzed by BINOL−Phosphoric Acid Catalysts ⬇️

A Practical Guide for Predicting the Stereochemistry of Bifunctional Phosphoric Acid Catalyzed Reactions of Imines.

A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities

A possible extension to the RInChI as a means of providing machine readable process data

A review of molecular representation in the age of machine learning

A theoretical study of the reaction of alkynylboranes with butadiene: competition between cycloaddition and alkynylboration

A tricycloheptane product in cationic rearrangements

Aldol reactions in polypropionate synthesis: High π-face selectivity of enol borinates from α-chiral methyl and ethyl ketones under substrate control

Aldol reactions of methylketones using chiral boron reagents: A reversal in aldehyde enantioface selectivity

Amodiaquinium dichloride dihydrate from laboratory powder diffraction data

Assigning stereochemistry to single diastereoisomers by GIAO NMR calculation: the DP4 probability

Assigning the stereochemistry of pairs of diastereoisomers using GIAO NMR shift calculation

Asymmetric Boronate Addition to o-Quinone Methides: Ligand Exchange, Solvent Effects, and Lewis Acid Catalysis

Asymmetric conjugate addition of alkynylboronates to enones: rationale for the intriguing catalysis exerted by binaphthols

Aziridinium ring opening: a simple ionic reaction pathway with sequential transition states

BINOPtimal: a web tool for optimal chiral phosphoric acid catalyst selection

Base-Mediated Cascade Rearrangements of Aryl-Substituted Diallyl Ethers

CATMoS: Collaborative Acute Toxicity Modeling Suite

Charge-assisted phosph(v)azane anion receptors

Chemical Applications of Molecular Modeling

Chemical documents: machine understanding and automated information extraction

Chemistry on the world-wide-web: a ten year experiment

Computational assessment of synthetic procedures

Computational evaluation of asymmetric Diels–Alder reactions of vinylboranes with chiral dienes

Computational insights on the origin of enantioselectivity in reactions with diarylprolinol silyl ether catalysts <i>via</i> a radical pathway

Computer-assisted design of asymmetric 1,3-dipolar cycloadditions between dimethylvinylborane and chiral nitrones

Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution

Confidence in Inactive and Active Predictions from Structural Alerts

Conformational changes of trialanine in sodium halide solutions: An in silico study

Conformational preferences of R1R2CO·H2BF complexes

Controlling neighbouring group participation from thioacetals

Defining Molecular Initiating Events in the Adverse Outcome Pathway Framework for Risk Assessment

Diclofenac Solubility: Independent Determination of the Intrinsic Solubility of Three Crystal Forms

Doubling the power of DP4 for computational structure elucidation.

Dynamic combinatorial discovery of a [2]-catenane and its guest-induced conversion into a molecular square host

Enantiopure 2-Substituted Glyceraldehyde Derivatives by Aza-Claisen Rearrangement or C-Alkylation of Enamines

Enantioselectivity in the boron aldol reactions of methyl ketones

Expanding DP4: application to drug compounds and automation.

Experimental data checker: better information for organic chemists.

Exploration of the accessible chemical space of acyclic alkanes

Findings of the challenge to predict aqueous solubility.

Goldilocks Catalysts: Computational Insights into the Role of the 3,3' Substituents on the Selectivity of BINOL-Derived Phosphoric Acid Catalysts.

Guest Binding via N-H⋅⋅⋅π Bonding and Kinetic Entrapment by an Inorganic Macrocycle

How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals ⬇️

Hydrogen bonding and pi-stacking: how reliable are force fields? A critical evaluation of force field descriptions of nonbonded interactions

Hydrogen-bond stabilization in oxyanion holes: grand jeté to three dimensions ⬇️

In Silico Inspired Total Synthesis of (−)-Dolabriferol

InChI version 1.06: now more than 99.99% reliable

International chemical identifier for chemical reactions.

International chemical identifier for reactions (RInChI)

International chemical identifier for reactions (RInChI).

Intramolecular general acid catalysis of phosphate transfer. nucleophilic attack by oxyanions on the PO3 2- group

Investigation of conjugate addition/intramolecular nitrone dipolar cycloadditions and their use in the synthesis of dendrobatid alkaloid precursors

Joining the crown family; the tetrameric, O-bridged macrocycle [{P(μ-NtBu)}2(μ-O)]4

Lewis Acid Catalysis and Ligand Exchange in the Asymmetric Binaphthol-Catalyzed Propargylation of Ketones

Ligand atom partial charges assignment for complementary electrostatic potentials

Machine Learning in Predictive Toxicology: Recent Applications and Future Directions for Classification Models

Mechanism of Amination of β-Keto Esters by Azadicarboxylates Catalyzed by an Axially Chiral Guanidine: Acyclic Keto Esters React through an E Enolate ⬇️

Mechanistic Insights into a BINOL-Derived Phosphoric Acid-Catalyzed Asymmetric Pictet–Spengler Reaction

Mechanistic Insights into the Catalytic Asymmetric Allylboration of Ketones: Brønsted or Lewis Acid Activation?

Mechanistic insights into the BINOL-derived phosphoric acid-catalyzed asymmetric allylboration of aldehydes

Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

QRC: a rapid method for connecting transition structures to reactants in the computational analysis of organic reactivity

Quantitative Predictions for Molecular Initiating Events Using Three-Dimensional Quantitative Structure-Activity Relationships

ROBIA: A Reaction Prediction Program

RSC CICAG Open Chemical Science meeting: integrating chemical data from two symposia and a series of workshops

Reversal of facial selectivity in a thia-Claisen rearrangement by incorporation of a vinylic bromine substituent

Rotavap simulation and the estimation of boiling points

Selecting Chiral BINOL-Derived Phosphoric Acid Catalysts: General Model To Identify Steric Features Essential for Enantioselectivity

Selection of a Pentameric Host in the Host-Guest Complexes {[{[P(μ-NtBu)]2(μ-NH)}5]⋅I}−[Li(thf)4]+and [{[P(μ-NtBu)]2(μ-NH)}5]⋅HBr⋅THF

Selection of the cis and trans phosph(iii)azane macrocycles [{P(µ-NtBu)}2(1-Y-2-NH-C6H4)]2(Y = O, S)