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Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

Journal of organic chemistry, 2011-06, Vol.76 (12), p.4818-4830

2011

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Spontaneous transfer of chirality in an atropisomerically enriched two-axis system

Nature (London), 2014-05, Vol.509 (7498), p.71-75

2014

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Re-Examination of Some Carbocations. Structures, Energies, and Charge Distributions

Journal of organic chemistry, 2020-09, Vol.85 (18), p.11741-11749

2020

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Optimized End-Stacking Provides Specificity of N‑Methyl Mesoporphyrin IX for Human Telomeric G‑Quadruplex DNA

Journal of the American Chemical Society, 2012-12, Vol.134 (50), p.20446-20456

2012

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Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part V

Applied sciences, 2024-03, Vol.14 (5), p.1929

2024

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Stereoelectronic Features of a Complex Ketene Dimerization Reaction

Molecules (Basel, Switzerland), 2021-12, Vol.27 (1), p.66

2021

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Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Journal of organic chemistry, 2009-06, Vol.74 (11), p.4017-4023

2009

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Atomic Charges

Journal of organic chemistry, 2018-12, Vol.83 (24), p.15463-15469

2018

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Ring Expansion of Alkylidenecarbenes Derived from Lactams, Lactones, and Thiolactones into Strained Heterocyclic Alkynes: A Theoretical Study

Molecules (Basel, Switzerland), 2019-02, Vol.24 (3), p.593

2019

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How Alkyl Halide Structure Affects E2 and SN2 Reaction Barriers: E2 Reactions Are as Sensitive as SN2 Reactions

Journal of organic chemistry, 2014-02, Vol.79 (3), p.867-879

2014

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A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m

Journal of physical organic chemistry, 2023-02, Vol.36 (2), p.n/a

2023

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The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution

Journal of physical organic chemistry, 2023-03, Vol.36 (3), p.n/a

2023

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Increase in Strain Energy during Conversion of [4.4.4.5]Fenestrane to [4.4.4.4]Fenestrane: a Method for Estimating the Heats of Formation of Hydrocarbons and Their Derivatives from Ab Initio Energies

Journal of organic chemistry, 2020-04, Vol.85 (7), p.4981-4987

2020

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Access to Oxetane-Containing psico-Nucleosides from 2-Methyleneoxetanes: A Role for Neighboring Group Participation?

Journal of organic chemistry, 2011-12, Vol.76 (24), p.9962-9974

2011

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Computational Analysis of the Solvent Effect on the Barrier to Rotation about the Conjugated C−N Bond in Methyl N,N-Dimethylcarbamate

Journal of organic chemistry, 2000-11, Vol.65 (23), p.7930-7937

Rablen, Paul R

2000

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Rotamer-Restricted Fluorogenicity of the Bis-Arsenical ReAsH

Journal of the American Chemical Society, 2016-06, Vol.138 (22), p.7143-7150

2016

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Synthesis of Trialkylamines with Extreme Steric Hindrance and Their Decay by a Hofmann-like Elimination Reaction

Journal of organic chemistry, 2020-11, Vol.85 (21), p.13630-13643

2020

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Butadiene and Heterodienes Revisited

Journal of organic chemistry, 2018-08, Vol.83 (15), p.8473-8482

2018

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Reversible O–H Bond Activation by Tripodal tris(Nitroxide) Aluminum and Gallium Complexes

Inorganic chemistry, 2024-03, Vol.63 (9), p.4028-4038

2024

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N‑Oxazolidinoyl Diene Iron(0) Tricarbonyl Complexes: Preparation by Diastereoselective Complexation and Synthetic Applications

Organometallics, 2022-08, Vol.41 (15), p.2188-2219

2022

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Is the Acetate Anion Stabilized by Resonance or Electrostatics? A Systematic Structural Comparison

Journal of the American Chemical Society, 2000-01, Vol.122 (2), p.357-368

Rablen, Paul R

2000

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Synthesis and Characterization of (pyNO−)2GaCl: A Redox-Active Gallium Complex

Inorganics, 2018-05, Vol.6 (2), p.50

2018

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N‑Methylimidazole Promotes the Reaction of Homophthalic Anhydride with Imines

Journal of organic chemistry, 2014-08, Vol.79 (16), p.7593-7599

2014

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Amide Neighbouring‐Group Effects in Peptides: Phenylalanine as Relay Amino Acid in Long‐Distance Electron Transfer

Chembiochem : a European journal of chemical biology, 2018-05, Vol.19 (9), p.922-926

2018

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How the Arrangement of Alkyl Substituents Affects the Stability of Delocalized Carbocations

Journal of organic chemistry, 2018-04, Vol.83 (7), p.4024-4033

2018

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Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

Spontaneous transfer of chirality in an atropisomerically enriched two-axis system

Re-Examination of Some Carbocations. Structures, Energies, and Charge Distributions

Optimized End-Stacking Provides Specificity of N‑Methyl Mesoporphyrin IX for Human Telomeric G‑Quadruplex DNA

Group Contribution Revisited: The Enthalpy of Formation of Organic Compounds with “Chemical Accuracy” Part V

Stereoelectronic Features of a Complex Ketene Dimerization Reaction

Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets

Atomic Charges

Ring Expansion of Alkylidenecarbenes Derived from Lactams, Lactones, and Thiolactones into Strained Heterocyclic Alkynes: A Theoretical Study

How Alkyl Halide Structure Affects E2 and SN2 Reaction Barriers: E2 Reactions Are as Sensitive as SN2 Reactions

A G4 approach to computing the Hammett substituent constants σp, σm, σ−, σ+, and σ+m

The relative favorability of placing substituents ortho or para in the cationic intermediate for electrophilic aromatic substitution

Increase in Strain Energy during Conversion of [4.4.4.5]Fenestrane to [4.4.4.4]Fenestrane: a Method for Estimating the Heats of Formation of Hydrocarbons and Their Derivatives from Ab Initio Energies

Access to Oxetane-Containing psico-Nucleosides from 2-Methyleneoxetanes: A Role for Neighboring Group Participation?

Computational Analysis of the Solvent Effect on the Barrier to Rotation about the Conjugated C−N Bond in Methyl N,N-Dimethylcarbamate

Rotamer-Restricted Fluorogenicity of the Bis-Arsenical ReAsH

Synthesis of Trialkylamines with Extreme Steric Hindrance and Their Decay by a Hofmann-like Elimination Reaction

Butadiene and Heterodienes Revisited

Reversible O–H Bond Activation by Tripodal tris(Nitroxide) Aluminum and Gallium Complexes

N‑Oxazolidinoyl Diene Iron(0) Tricarbonyl Complexes: Preparation by Diastereoselective Complexation and Synthetic Applications

Is the Acetate Anion Stabilized by Resonance or Electrostatics? A Systematic Structural Comparison

Synthesis and Characterization of (pyNO−)2GaCl: A Redox-Active Gallium Complex

N‑Methylimidazole Promotes the Reaction of Homophthalic Anhydride with Imines

Amide Neighbouring‐Group Effects in Peptides: Phenylalanine as Relay Amino Acid in Long‐Distance Electron Transfer

How the Arrangement of Alkyl Substituents Affects the Stability of Delocalized Carbocations

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