Car-Parrinello molecular dynamics study of CuF, AgF, CuPF6 and AgPF6 in acetonitrile solvent and Cluster-Continuum calculation of the solvation free energy of Cu(I), Ag(I) and Li(I)

Article Chemistry, Physical

QM/MM and molecular dynamics simulation of the structure and dissociation of CuF in acetonitrile solvent

Josefredo R. Pliego Jr

Summary: The coordination structure and stability of CuF species in acetonitrile solution were investigated using various computational methods, revealing that CuF ion is stable in the CuF(CH3CN)(4) species but prone to dissociation in solution.

CHEMICAL PHYSICS LETTERS (2022)

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Article Chemistry, Multidisciplinary

Construction of Carbon-Fluorine Bonds via Copper-Catalyzed/-Mediated Fluorination Reactions

Tao Dong et al.

Summary: In recent years, the use of inexpensive and earth-abundant copper for fluorination methods has shown significant growth, surpassing methods using palladium and silver in the construction of carbon-fluorine bonds.

CHEMICAL RECORD (2021)

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Article Biochemistry & Molecular Biology

Towards a converged strategy for including microsolvation in reaction mechanism calculations

Rebecca Sure et al.

Summary: This study discusses implicit solvation models and microsolvation strategies used to consider solvent effects in chemical reactions, proposing a simple protocol to improve accuracy, validated and discussed through specific application examples.

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2021)

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Article Chemistry, Physical

Thermodynamics of Hydration from the Perspective of the Molecular Quasichemical Theory of Solutions

Dilipkumar N. Asthagiri et al.

Summary: The quasi-chemical theory QCT provides a practical way to calculate and conceptual framework for molecular hydration phenomena. It can be viewed from multiple perspectives, such as regularization of statistical thermodynamic problems, emphasis on solute neighborship characteristics, or inclusion of accurate electronic structure descriptions. The theory has been successfully applied to a wide range of solutes with different chemical complexities, providing guidance on necessary approximations and simplifications for calculations.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

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Article Chemistry, Physical

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

Virginia C. Rufino et al.

Summary: The study tested a cluster-continuum approach based on the cluster expansion method for solvation of 16 cations and 32 anions in aqueous solution, achieving a significant improvement of the SMD model with mean absolute deviations of 2.3 kcal mol(-1) for cations and 2.9 kcal mol(-1) for anions. The introduction of empirical γ(N) parameters produced linear regression lines, indicating good performance of this approximated cluster expansion method.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Review Chemistry, Multidisciplinary

Hybrid discrete-continuum solvation methods

Josefredo R. Pliego Jr et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2020)

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Article Chemistry, Physical

Development of a practical non-noble metal catalyst for hydrogenation of N-heteroarenes

Veronica Papa et al.

NATURE CATALYSIS (2020)

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Article Chemistry, Physical

NWChem: Past, present, and future

E. Apra et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Recent developments in the general atomic and molecular electronic structure system

Giuseppe M. J. Barca et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Multidisciplinary

NHC-Copper Mediated Ligand-Directed Radiofluorination of Aryl Halides

Liam S. Sharninghausen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

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Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Review Chemistry, Multidisciplinary

Development of SNAr Nucleophilic Fluorination: A Fruitful Academia-Industry Collaboration

Yi Yang See et al.

ACCOUNTS OF CHEMICAL RESEARCH (2020)

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Article Chemistry, Physical

Solvation energies of ions with ensemble cluster-continuum approach

Lukas Tomanik et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

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

Ellen V. Dalessandro et al.

MOLECULAR SYSTEMS DESIGN & ENGINEERING (2020)

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Article Chemistry, Multidisciplinary

Is Cu(iii) a necessary intermediate in Cu-mediated coupling reactions? A mechanistic point of view

Shi-Jun Li et al.

CHEMICAL COMMUNICATIONS (2020)

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Article Chemistry, Physical

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

Josefredo R. Pliego

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

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Article Chemistry, Multidisciplinary

The Myth of d8 Copper(III)

Ida M. DiMucci et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)

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Article Chemistry, Physical

Utility of chemical computations in predicting solution free energies of metal ions

Mangesh I. Chaudhari et al.

MOLECULAR SIMULATION (2018)

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Mechanistic and Performance Studies on the Ligand-Promoted Ullmann Amination Reaction

Quintin A. Lo et al.

ACS CATALYSIS (2018)

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Article Chemistry, Multidisciplinary

Software update: the ORCA program system, version 4.0

Frank Neese

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

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Article Chemistry, Multidisciplinary

Mechanism of the Ullmann Biaryl Ether Synthesis Catalyzed by Complexes of Anionic Ligands: Evidence for the Reaction of Iodoarenes with Ligated Anionic Cu-I Intermediates

Ramesh Giri et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

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Article Multidisciplinary Sciences

A radical approach to the copper oxidative addition problem: Trifluoromethylation of bromoarenes

Chip Le et al.

SCIENCE (2018)

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Article Chemistry, Physical

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

Josefredo R. Pliego

JOURNAL OF CHEMICAL PHYSICS (2017)

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Review Chemistry, Multidisciplinary

Selected Copper-Based Reactions for C-N, C-O, C-S, and C-C Bond Formation

Subhajit Bhunia et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

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Review Chemistry, Multidisciplinary

The Evolution of Pd0/PdIICatalyzed Aromatic Fluorination

Aaron C. Sather et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

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Review Chemistry, Multidisciplinary

Cationic Noncovalent Interactions: Energetics and Periodic Trends

M. T. Rodgers et al.

CHEMICAL REVIEWS (2016)

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Review Chemistry, Multidisciplinary

Hydrogen-bond promoted nucleophilic fluorination: concept, mechanism and applications in positron emission tomography

Ji-Woong Lee et al.

CHEMICAL SOCIETY REVIEWS (2016)

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Article Chemistry, Physical

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

Nathalia F. Carvalho et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

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Article Chemistry, Inorganic & Nuclear

Revealing the Ligand Effect on Copper(I) Disproportionation via Operando IR Spectra

Ben Cheng et al.

ORGANOMETALLICS (2015)

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Review Chemistry, Multidisciplinary

Copper catalysed Ullmann type chemistry: from mechanistic aspects to modern development

Carlo Sambiagio et al.

CHEMICAL SOCIETY REVIEWS (2014)

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Article Chemistry, Multidisciplinary

Pd-Catalyzed Nucleophilic Fluorination of Aryl Bromides

Hong Geun Lee et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)

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Article Chemistry, Multidisciplinary

Cu(I)/Cu(III) catalytic cycle involved in Ullmann-type cross-coupling reactions

Xavi Ribas et al.

PURE AND APPLIED CHEMISTRY (2014)

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Article Chemistry, Multidisciplinary

Copper-catalyzed fluorination of 2-pyridyl aryl bromides

Xin Mu et al.

CHEMICAL SCIENCE (2014)

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Article Chemistry, Physical

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

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Article Chemistry, Physical

An efficient and near linear scaling pair natural orbital based local coupled cluster method

Christoph Riplinger et al.

JOURNAL OF CHEMICAL PHYSICS (2013)

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Article Chemistry, Multidisciplinary

QuanPol: A Full Spectrum and Seamless QM/MM Program

Nandun M. Thellamurege et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)

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Article Chemistry, Physical

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

Josefredo R. Pliego et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

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Article Chemistry, Multidisciplinary

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Stefan Grimme

CHEMISTRY-A EUROPEAN JOURNAL (2012)

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Article Chemistry, Physical

Shells theory of solvation and the long-range Born correction

Josefredo R. Pliego

THEORETICAL CHEMISTRY ACCOUNTS (2011)

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Article Chemistry, Physical

Minimally augmented Karlsruhe basis sets

Jingjing Zheng et al.

THEORETICAL CHEMISTRY ACCOUNTS (2011)

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Review Chemistry, Multidisciplinary

The Organometallic Fluorine Chemistry of Palladium and Rhodium: Studies toward Aromatic Fluorination

Vladimir V. Grushin

ACCOUNTS OF CHEMICAL RESEARCH (2010)

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Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation Convergence Test for NH4+ and OH- Ions in Water Solution Using DFT and DFTB Methods

Guilherme Ferreira de Lima et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2010)

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Review Chemistry, Physical

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

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Article Multidisciplinary Sciences

Formation of ArF from LPdAr(F): Catalytic Conversion of Aryl Triflates to Aryl Fluorides

Donald A. Watson et al.

SCIENCE (2009)

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The ionic work function and its role in estimating absolute electrode potentials

W. Ronald Fawcett

LANGMUIR (2008)

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Review Chemistry, Multidisciplinary

Aryl-fluoride reductive elimination from Pd(II): Feasibility assessment from theory and experiment

Dmitry V. Yandulov et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)

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Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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Article Chemistry, Physical

Absolute hydration free energies of ions, ion-water clusters, and quasichemical theory

D Asthagiri et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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Article Chemistry, Physical

The cluster-continuum model for the calculation of the solvation free energy of ionic species

JR Pliego et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

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Article Chemistry, Physical

X-ray absorption spectroscopy study of the In-solution structure of Ni2+, Co2+, and Ag+ solvates in acetonitrile including multiple scattering contributions

S Díaz-Moreno et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2000)

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Article Chemistry, Physical

On the calculation of the absolute solvation free energy of ionic species: Application of the extrapolation method to the hydroxide ion in aqueous solution

JR Pliego et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2000)

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Car-Parrinello molecular dynamics study of CuF, AgF, CuPF6 and AgPF6 in acetonitrile solvent and Cluster-Continuum calculation of the solvation free energy of Cu(I), Ag(I) and Li(I)

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