Relative energies to the separated reactants from single point solvation (CPCM) calculations using the gas-phase stationary points for the zinc (black) and cobalt (gray) complexes are shown for N3 (A), N4 (B), Ph (C), and Ben (D).

Absolute p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e determinations for substituted phenols

Liptak, Matthew D.
Gross, K. C.
Seybold, Paul G.
Feldgus, Steven
Shields, George C.

January 2002

The CBS-QB3 method was used to calculate the gas-phase free energy difference between 20 phenols and...

Pairing Energy Effects in Cyanide Complexes of CpCrIII

Poli, Rinaldo
Smith, Kevin

December 1999

International audienceThe steric and electronic factors responsible for the reactivity differences b...

Accurate p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods

Liptak, Matthew D.
Shields, George C.

January 2001

Complete Basis Set and Gaussian-n methods were combined with CPCM continuum solvation methods to cal...

Relative energy of the calculated stationary points for N3 in Panel (A), N4 in Panel (B), Ph in Panel (C), and Ben in Panel (D) along the reaction coordinate relative to the separated reactants (SR).

Edmond Y. Lau (271256)
Sergio E. Wong (411963)
Sarah E. Baker (424451)
Jane P. Bearinger (424452)
Lucas Koziol (424453)
Carlos A. Valdez (424454)
Joseph H. Satcher Jr (424455)
Roger D. Aines (424456)
Felice C. Lightstone (411964)

June 2013

The energies for the zinc complexes are represented by the gray line and the cobalt complexes by ...

Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity

Chaussy, Léo
Hagebaum-Reignier, Denis
Humbel, Stéphane
Nava, Paola

January 2022

International audienceAccurate singlet-triplet energy differences for cobalt and rhodium complexes w...

A method to determine the Gibbs energy of specific interactions in solutions. Hydrogen bonding of proton donating solutes in basic solvents

Sedov I.
Solomonov B.

January 2009

One of two fundamental types of solute-solvent intermolecular interactions are the specific interact...

Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using Complete Basis Set and Gaussian-n Models combined with CPCM Continuum Solvation Methods

Shields, George C.
Liptak, Matthew D.

January 2001

Complete basis set and Gaussian-n methods were combined with Barone and Cossi\u27s implementation of...

Accurate relative p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

Toth, A. M.
Liptak, Matthew D.
Phillips, D. L.
Shields, George C.

January 2001

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were...

A Molecular Mechanics Model for the First Solvation Sphere of Complex Cations

Brubaker, George R.
Chen-Xi, Shi
Johnson, David W.

November 1987

We have recently described our efforts to use molecular mechanics to investigate reaction profiles o...

Application of the Correlation Consistent Composite Approach to Biological Systems and Noncovalent Interactions

Riojas, Amanda G

May 2015

Advances in computing capabilities have facilitated the application of quantum mechanical methods to...

The reaction Gibbs energies for reactions of PIC and ISO with •OOH in the gas phase and water (in kJ/mol).

Yang Lu (59885)
AiHua Wang (406639)
Peng Shi (132534)
Hui Zhang (7197)
ZeSheng Li (770965)

July 2015

The reaction Gibbs energies for reactions of PIC and ISO with •OOH in the gas phase and water (in...

Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

Shields, George C.
Toth, Ann Marie
Liptak, Matthew D.
Phillips, Danielle L.

January 2001

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were...

Ligand field stabilization and activation energies revisited : molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes

Deeth, Robert J.
Randell, Kris

August 2008

Ligand Field Molecular Mechanics (LFMM) parameters have been developed for the hexaaqua complexes of...

Solvation enthalpies and Gibbs energies of the proton and electron - Influence of solvation models

Tošović, Jelena
Markovic, Svetlana
Milenkovic, Dejan
Marković, Zoran

January 2016

A comprehensive examination of the solvation enthalpies and Gibbs energies of the proton and electro...

The reaction Gibbs energies for reactions of PIC and ISO with •OH in the gas phase and water (in kJ/mol).

Yang Lu (59885)
AiHua Wang (406639)
Peng Shi (132534)
Hui Zhang (7197)
ZeSheng Li (770965)

July 2015

The reaction Gibbs energies for reactions of PIC and ISO with •OH in the gas phase and water (in ...

Absolute p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e determinations for substituted phenols

Liptak, Matthew D.
Gross, K. C.
Seybold, Paul G.
Feldgus, Steven
Shields, George C.

January 2002

The CBS-QB3 method was used to calculate the gas-phase free energy difference between 20 phenols and...

Pairing Energy Effects in Cyanide Complexes of CpCrIII

Poli, Rinaldo
Smith, Kevin

December 1999

International audienceThe steric and electronic factors responsible for the reactivity differences b...

Accurate p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods

Liptak, Matthew D.
Shields, George C.

January 2001

Complete Basis Set and Gaussian-n methods were combined with CPCM continuum solvation methods to cal...

Relative energy of the calculated stationary points for N3 in Panel (A), N4 in Panel (B), Ph in Panel (C), and Ben in Panel (D) along the reaction coordinate relative to the separated reactants (SR).

Edmond Y. Lau (271256)
Sergio E. Wong (411963)
Sarah E. Baker (424451)
Jane P. Bearinger (424452)
Lucas Koziol (424453)
Carlos A. Valdez (424454)
Joseph H. Satcher Jr (424455)
Roger D. Aines (424456)
Felice C. Lightstone (411964)

June 2013

The energies for the zinc complexes are represented by the gray line and the cobalt complexes by ...

Accurate computed singlet–triplet energy differences for cobalt systems: implication for two-state reactivity

Chaussy, Léo
Hagebaum-Reignier, Denis
Humbel, Stéphane
Nava, Paola

January 2022

International audienceAccurate singlet-triplet energy differences for cobalt and rhodium complexes w...

A method to determine the Gibbs energy of specific interactions in solutions. Hydrogen bonding of proton donating solutes in basic solvents

Sedov I.
Solomonov B.

January 2009

One of two fundamental types of solute-solvent intermolecular interactions are the specific interact...

Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using Complete Basis Set and Gaussian-n Models combined with CPCM Continuum Solvation Methods

Shields, George C.
Liptak, Matthew D.

January 2001

Complete basis set and Gaussian-n methods were combined with Barone and Cossi\u27s implementation of...

Accurate relative p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

Toth, A. M.
Liptak, Matthew D.
Phillips, D. L.
Shields, George C.

January 2001

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were...

A Molecular Mechanics Model for the First Solvation Sphere of Complex Cations

Brubaker, George R.
Chen-Xi, Shi
Johnson, David W.

November 1987

We have recently described our efforts to use molecular mechanics to investigate reaction profiles o...

Application of the Correlation Consistent Composite Approach to Biological Systems and Noncovalent Interactions

Riojas, Amanda G

May 2015

Advances in computing capabilities have facilitated the application of quantum mechanical methods to...

The reaction Gibbs energies for reactions of PIC and ISO with •OOH in the gas phase and water (in kJ/mol).

Yang Lu (59885)
AiHua Wang (406639)
Peng Shi (132534)
Hui Zhang (7197)
ZeSheng Li (770965)

July 2015

The reaction Gibbs energies for reactions of PIC and ISO with •OOH in the gas phase and water (in...

Accurate relative pKa calculations for carboxylic acids using complete basis set and Gaussian-n models combined with continuum solvation methods

Shields, George C.
Toth, Ann Marie
Liptak, Matthew D.
Phillips, Danielle L.

January 2001

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian methods G2 and G3 were...

Ligand field stabilization and activation energies revisited : molecular modeling of the thermodynamic and kinetic properties of divalent, first-row aqua complexes

Deeth, Robert J.
Randell, Kris

August 2008

Ligand Field Molecular Mechanics (LFMM) parameters have been developed for the hexaaqua complexes of...

Solvation enthalpies and Gibbs energies of the proton and electron - Influence of solvation models

Tošović, Jelena
Markovic, Svetlana
Milenkovic, Dejan
Marković, Zoran

January 2016

A comprehensive examination of the solvation enthalpies and Gibbs energies of the proton and electro...

The reaction Gibbs energies for reactions of PIC and ISO with •OH in the gas phase and water (in kJ/mol).

Yang Lu (59885)
AiHua Wang (406639)
Peng Shi (132534)
Hui Zhang (7197)
ZeSheng Li (770965)

July 2015

The reaction Gibbs energies for reactions of PIC and ISO with •OH in the gas phase and water (in ...

Absolute p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e determinations for substituted phenols

Liptak, Matthew D.
Gross, K. C.
Seybold, Paul G.
Feldgus, Steven
Shields, George C.

January 2002

The CBS-QB3 method was used to calculate the gas-phase free energy difference between 20 phenols and...

Pairing Energy Effects in Cyanide Complexes of CpCrIII

Poli, Rinaldo
Smith, Kevin

December 1999

International audienceThe steric and electronic factors responsible for the reactivity differences b...

Accurate p\u3cem\u3eK\u3c/em\u3e\u3csub\u3ea\u3c/sub\u3e calculations for carboxylic acids using Complete Basis Set and Gaussian-n models combined with CPCM continuum solvation methods

Liptak, Matthew D.
Shields, George C.

January 2001

Complete Basis Set and Gaussian-n methods were combined with CPCM continuum solvation methods to cal...

Relative energies to the separated reactants from single point solvation (CPCM) calculations using the gas-phase stationary points for the zinc (black) and cobalt (gray) complexes are shown for N3 (A), N4 (B), Ph (C), and Ben (D).

Abstract

Extracted data

Relative energies to the separated reactants from single point solvation (CPCM) calculations using the gas-phase stationary points for the zinc (black) and cobalt (gray) complexes are shown for N3 (A), N4 (B), Ph (C), and Ben (D).

Abstract

Extracted data

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