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Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reaction

Physical chemistry chemical physics : PCCP, 2020-05, Vol.22 (2), p.11529-11536

Pliego, Josefredo R

2020

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The role of intermolecular forces in ionic reactions: the solvent effect, ion-pairing, aggregates and structured environment

Organic & biomolecular chemistry, 2021-03, Vol.19 (9), p.19-1914

Pliego, Josefredo R

2021

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Hybrid Cluster-Continuum Method for Single-Ion Solvation Free Energy in Acetonitrile Solvent

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-08, Vol.128 (31), p.6440-6449

Pliego, Josefredo R.

2024

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Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation

Journal of molecular modeling, 2024-04, Vol.30 (4), p.107-107, Article 107

2024

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Hybrid discrete‐continuum solvation methods

Wiley interdisciplinary reviews. Computational molecular science, 2020-03, Vol.10 (2), p.e1440-n/a

2020

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Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions

The journal of physical chemistry. B, 2017-05, Vol.121 (20), p.5300-5307

2017

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Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (40), p.26745-26755

2015

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Single-ion solvation free energy: A new cluster-continuum approach based on the cluster expansion method

Physical chemistry chemical physics : PCCP, 2021-12, Vol.23 (47), p.2692-2691

2021

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Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction

Journal of molecular graphics & modelling, 2024-06, Vol.129, p.108760-108760, Article 108760

2024

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Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034104-034104

Pliego, Josefredo R.

2017

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Nucleophilic Fluorination with KF Catalyzed by 18-Crown‑6 and Bulky Diols: A Theoretical and Experimental Study

Journal of organic chemistry, 2020-12, Vol.85 (23), p.15457-15465

2020

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Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

The journal of physical chemistry. B, 2013-05, Vol.117 (17), p.5129-5135

2013

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SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination

Journal of molecular modeling, 2022, Vol.28 (6), p.159-159, Article 159

2022

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A comprehensive theoretical investigation of the transition states and a proposed kinetic model for the cinchoninium ion asymmetric phase-transfer catalyzed alkylation reaction

Journal of molecular catalysis. A, Chemical, 2016-06, Vol.417, p.192-199

2016

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Bifunctional Primary Amino‐thiourea Asymmetric Catalysis: The Imine‐Iminium Ion Mechanism in the Michael Addition of Nitromethane to Enone

Asian journal of organic chemistry, 2021-06, Vol.10 (6), p.1472-1485

2021

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CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS

The journal of physical chemistry. B, 2016-12, Vol.120 (49), p.12660-12668

2016

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The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2001-08, Vol.105 (30), p.7241-7247

2001

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Hydroperoxo on the Niobium Oxyhydroxide Surface as the Active Species in the Catalyzed Oxidation of Organic Sulfide by Hydrogen Peroxide

Journal of physical chemistry. C, 2020-04, Vol.124 (17), p.9369-9375

2020

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Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways

The journal of physical chemistry. B, 2013-05, Vol.117 (21), p.6487-6497

2013

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How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?

Structural chemistry, 2019-02, Vol.30 (1), p.75-83

2019

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Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

Journal of computer-aided molecular design, 2015-03, Vol.29 (3), p.217-224

2015

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Free Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium Fluoride

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-11, Vol.123 (45), p.9850-9856

Pliego, Josefredo R

2019

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Theoretical design of new macrocycles for nucleophilic fluorination with KF: thiourea-crown-ether is predicted to overcome [2.2.2]-cryptand

Molecular systems design & engineering, 2020-11, Vol.5 (9), p.1513-1523

2020

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Solvent selection for chemical reactions: automated computational screening of solvents using the SMD model

Química Nova, 2018-06, Vol.41 (6), p.628-633

2018

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Absolute solvation free energy of Li + and Na + ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

The Journal of chemical physics, 2005-08, Vol.123 (7), p.074508-074508-7

2005

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Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-Michael addition reaction

The role of intermolecular forces in ionic reactions: the solvent effect, ion-pairing, aggregates and structured environment

Hybrid Cluster-Continuum Method for Single-Ion Solvation Free Energy in Acetonitrile Solvent

Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation

Hybrid discrete‐continuum solvation methods

Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

Single-ion solvation free energy: A new cluster-continuum approach based on the cluster expansion method

Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction

Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions

Nucleophilic Fluorination with KF Catalyzed by 18-Crown‑6 and Bulky Diols: A Theoretical and Experimental Study

Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination

A comprehensive theoretical investigation of the transition states and a proposed kinetic model for the cinchoninium ion asymmetric phase-transfer catalyzed alkylation reaction

Bifunctional Primary Amino‐thiourea Asymmetric Catalysis: The Imine‐Iminium Ion Mechanism in the Michael Addition of Nitromethane to Enone

CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS

The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

Hydroperoxo on the Niobium Oxyhydroxide Surface as the Active Species in the Catalyzed Oxidation of Organic Sulfide by Hydrogen Peroxide

Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways

How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents?

Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

Free Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium Fluoride

Theoretical design of new macrocycles for nucleophilic fluorination with KF: thiourea-crown-ether is predicted to overcome [2.2.2]-cryptand

Solvent selection for chemical reactions: automated computational screening of solvents using the SMD model

Absolute solvation free energy of Li + and Na + ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

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