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Density Functional Theory Computational Reexamination of the Anomeric Effect in 2‑Methoxy- and 2‑Cyano-1,3-dioxanes and 1,3-Dithianes. Stereoelectronic Interactions Involving the Cyano (CN:) Group Revealed by Natural Bond Orbital (NBO) Analysis

Journal of organic chemistry, 2018-09, Vol.83 (17), p.10326-10333

2018

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Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

Nature communications, 2018-11, Vol.9 (1), p.4796-9, Article 4796

2018

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Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

Nature communications, 2022-02, Vol.13 (1), p.881-881, Article 881

2022

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Theoretical Evidence for the Relevance of n(F) → σ(C–X) (X = H, C, O, S) Stereoelectronic Interactions

Journal of organic chemistry, 2016-02, Vol.81 (3), p.1192-1197

2016

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Effect of temperature on the formation of acrylamide in cocoa beans during drying treatment: An experimental and computational study

Heliyon, 2020-02, Vol.6 (2), p.e03312-e03312, Article e03312

2020

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Thermochemical Insights on the Conformational Energetics of Azepan and Azepan-1-ylacetonitrile

Journal of organic chemistry, 2014-12, Vol.79 (23), p.11583-11591

2014

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Theoretical Examination of the S–C–P Anomeric Effect

Journal of organic chemistry, 2015-03, Vol.80 (5), p.2879-2883

2015

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Diosgenone synthesis, anti-malarial activity and QSAR of analogues of this natural product

Molecules, 2013-03, Vol.18 (3), p.3356-3378

2013

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Stereoelectronic Interactions Exhibited by 1 J C–H One-Bond Coupling Constants and Examination of the Possible Existence of the Intramolecular α‑Effect in Six-Membered Oxygen-Containing Heterocycles

Journal of organic chemistry, 2018-03, Vol.83 (6), p.3293-3298

2018

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Experimental and Computational Study of the Thermodynamic Properties of 9‑Fluorenone and 9‑Fluorenol

Journal of chemical and engineering data, 2012-09, Vol.57 (9), p.2486-2496

2012

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Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State − An Experimental and Theoretical Study

European journal of organic chemistry, 2001-08, Vol.2001 (16), p.3013-3024

2001

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Calorimetric and computational study of sulfur-containing six-membered rings

Chemical Society reviews, 2005-01, Vol.34 (4), p.347-354

2005

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Revised and Expanded Scale of Gas-Phase Lithium Cation Basicities. An Experimental and Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-03, Vol.104 (12), p.2824-2833

2000

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A Computational Study of 2-Selenobarbituric Acid: Conformational Analysis, Enthalpy of Formation, Acidity and Basicity

Procedia computer science, 2014, Vol.29, p.1356-1365

Notario, Rafael

2014

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Thermochemistry of 2- and 3-Thiopheneacetic Acids: Calorimetric and Computational Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-10, Vol.112 (41), p.10378-10385

2008

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Stereoelectronic Interactions as a Probe for the Existence of the Intramolecular α‑Effect

Journal of the American Chemical Society, 2017-08, Vol.139 (31), p.10799-10813

2017

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Stereoelectronic Interactions Exhibited by 1 JC-H One-Bond Coupling Constants and Examination of the Possible Existence of the Intramolecular α-Effect in Six-Membered Oxygen-Containing Heterocycles

Journal of organic chemistry, 2018-03, Vol.83 (6), p.3293-3298

2018

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Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

Journal of physical organic chemistry, 2005-02, Vol.18 (2), p.134-141

2005

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Computational reexamination of the eclipsed conformation in cis-2-tert-butyl-5-(tert-butylsulfonyl)-1,3-dioxane

Structural chemistry, 2013-12, Vol.24 (6), p.1855-1862

2013

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Thermochemistry of 1,3-Dithiacyclohexane 1-Oxide (1,3-Dithiane Sulfoxide): Calorimetric and Computational Study

Journal of organic chemistry, 2004-08, Vol.69 (16), p.5454-5459

2004

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Experimental and theoretical thermochemical studies of imidazole, imidazole-2-carboxaldehyde and 2-aminobenzimidazole

Thermochimica acta, 2020-11, Vol.693, p.178756, Article 178756

2020

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Gas-Phase Acidities and Basicities of Alanines and N‑Benzylalanines by the Extended Kinetic Method

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-01, Vol.122 (1), p.383-389

2018

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Calorimetric and Computational Study of 1,3,5-Trithiane

Journal of organic chemistry, 2001-08, Vol.66 (16), p.5343-5351

2001

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Isothermal Thermogravimetric Study for Determining Sublimation Enthalpies of Some Hydroxyflavones

Journal of chemical and engineering data, 2018-06, Vol.63 (6), p.1925-1936

2018

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Experimental and Theoretical Evaluation of Energetics for Nucleophilic Solvent Participation in the Solvolysis of Tertiary Alkyl Chlorides on the Basis of Gas Phase Bridgehead Carbocation Stabilities

Journal of the American Chemical Society, 2000-08, Vol.122 (30), p.7351-7357

2000

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Density Functional Theory Computational Reexamination of the Anomeric Effect in 2‑Methoxy- and 2‑Cyano-1,3-dioxanes and 1,3-Dithianes. Stereoelectronic Interactions Involving the Cyano (CN:) Group Revealed by Natural Bond Orbital (NBO) Analysis

Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

Author Correction: Photoreduction of gaseous oxidized mercury changes global atmospheric mercury speciation, transport and deposition

Theoretical Evidence for the Relevance of n(F) → σ(C–X) (X = H, C, O, S) Stereoelectronic Interactions

Effect of temperature on the formation of acrylamide in cocoa beans during drying treatment: An experimental and computational study

Thermochemical Insights on the Conformational Energetics of Azepan and Azepan-1-ylacetonitrile

Theoretical Examination of the S–C–P Anomeric Effect

Diosgenone synthesis, anti-malarial activity and QSAR of analogues of this natural product

Stereoelectronic Interactions Exhibited by 1 J C–H One-Bond Coupling Constants and Examination of the Possible Existence of the Intramolecular α‑Effect in Six-Membered Oxygen-Containing Heterocycles

Experimental and Computational Study of the Thermodynamic Properties of 9‑Fluorenone and 9‑Fluorenol

Basicity of N-H- and N-Methyl-1,2,3-triazoles in the Gas Phase, in Solution, and in the Solid State − An Experimental and Theoretical Study

Calorimetric and computational study of sulfur-containing six-membered rings

Revised and Expanded Scale of Gas-Phase Lithium Cation Basicities. An Experimental and Theoretical Study

A Computational Study of 2-Selenobarbituric Acid: Conformational Analysis, Enthalpy of Formation, Acidity and Basicity

Thermochemistry of 2- and 3-Thiopheneacetic Acids: Calorimetric and Computational Study

Stereoelectronic Interactions as a Probe for the Existence of the Intramolecular α‑Effect

Stereoelectronic Interactions Exhibited by 1 JC-H One-Bond Coupling Constants and Examination of the Possible Existence of the Intramolecular α-Effect in Six-Membered Oxygen-Containing Heterocycles

Theoretical study of the mechanism of thermal decomposition of carbonate esters in the gas phase

Computational reexamination of the eclipsed conformation in cis-2-tert-butyl-5-(tert-butylsulfonyl)-1,3-dioxane

Thermochemistry of 1,3-Dithiacyclohexane 1-Oxide (1,3-Dithiane Sulfoxide): Calorimetric and Computational Study

Experimental and theoretical thermochemical studies of imidazole, imidazole-2-carboxaldehyde and 2-aminobenzimidazole

Gas-Phase Acidities and Basicities of Alanines and N‑Benzylalanines by the Extended Kinetic Method

Calorimetric and Computational Study of 1,3,5-Trithiane

Isothermal Thermogravimetric Study for Determining Sublimation Enthalpies of Some Hydroxyflavones

Experimental and Theoretical Evaluation of Energetics for Nucleophilic Solvent Participation in the Solvolysis of Tertiary Alkyl Chlorides on the Basis of Gas Phase Bridgehead Carbocation Stabilities

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