Accurate Prediction of IrH Bond Dissociation Enthalpies by Density Functional Theory Methods

Density Functional ◽

Accurate Prediction ◽

Functional Theory ◽

Density Functional Theory (B3LYP) Study of Substituent Effects on O–H Bond Dissociation Enthalpies of trans-Resveratrol Derivatives and the Role of Intramolecular Hydrogen Bonds

The Journal of Organic Chemistry ◽

10.1021/jo301612a ◽

2012 ◽

Vol 77 (22) ◽

pp. 10093-10104 ◽

Cited By ~ 15

Author(s):

Elyas Nazarparvar ◽

Mansour Zahedi ◽

Erik Klein

Keyword(s):

Hydrogen Bonds ◽

Density Functional ◽

Substituent Effects ◽

Functional Theory ◽

Intramolecular Hydrogen Bonds ◽

Bond Dissociation ◽

Resveratrol Derivatives ◽

Intramolecular Hydrogen

Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional

The Journal of Chemical Physics ◽

10.1063/5.0057506 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024117

Author(s):

Daniel Borgis ◽

Sohvi Luukkonen ◽

Luc Belloni ◽

Guillaume Jeanmairet

Keyword(s):

Density Functional ◽

Accurate Prediction ◽

Free Energies ◽

Functional Theory ◽

Molecular Density ◽

Bridge Functional

Computation of bond dissociation energy for sulfides and disulfides with ab initio and density functional theory methods

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)62:3<291::aid-qua7>3.0.co;2-r ◽

1997 ◽

Vol 62 (3) ◽

pp. 291-296 ◽

Cited By ~ 62

Author(s):

Branko S. Jursic

Keyword(s):

Ab Initio ◽

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Functional Theory ◽

Advanced ab initio and hybrid density functional theory evaluation of the atomization energies, bond dissociation pathways, and heats of formation of the two isomers of HClO4

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00431-6 ◽

2001 ◽

Vol 546 (1-3) ◽

pp. 89-97 ◽

Cited By ~ 6

Author(s):

Abraham F. Jalbout ◽

Fouad N. Jalbout ◽

Hadi Y. Alkahby

Keyword(s):

Ab Initio ◽

Density Functional ◽

Heats Of Formation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Bond Dissociation ◽

Theory Evaluation ◽

Hybrid Density Functional

Accurate predictions of C–SO2R bond dissociation enthalpies using density functional theory methods

Physical Chemistry Chemical Physics ◽

10.1039/c4cp02005g ◽

2014 ◽

Vol 16 (38) ◽

pp. 20964-20970 ◽

Cited By ~ 17

Author(s):

Hai-Zhu Yu ◽

Fang Fu ◽

Liang Zhang ◽

Yao Fu ◽

Zhi-Min Dang ◽

...

Keyword(s):

Density Functional ◽

Mechanistic Studies ◽

Functional Theory ◽

M06-2X/6-31G(d) was found to be accurate in calculating C–S BDEs, and preliminary mechanistic studies were performed using it.

Density Functional Theory Calculations on Ni—Ligand Bond Dissociation Enthalpies

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/27/06/640-646 ◽

2014 ◽

Vol 27 (6) ◽

pp. 640-646 ◽

Cited By ~ 1

Author(s):

Bing Wang ◽

Yao Fu ◽

Hai-zhu Yu ◽

Jing Shi

Keyword(s):

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Bond Dissociation ◽

Ligand Bond

First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

The Journal of Physical Chemistry ◽

10.1021/j100069a011 ◽

1994 ◽

Vol 98 (18) ◽

pp. 4838-4841 ◽

Cited By ~ 51

Author(s):

Jian Li ◽

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

Bond Dissociation Energy ◽

Dissociation Energy ◽

Density Functional ◽

Relativistic Effects ◽

Functional Theory ◽

Dispersion-correcting potentials can significantly improve the bond dissociation enthalpies and noncovalent binding energies predicted by density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.4872036 ◽

2014 ◽

Vol 140 (18) ◽

pp. 18A542 ◽

Cited By ~ 17

Author(s):

Gino A. DiLabio ◽

Mohammad Koleini

Keyword(s):

Density Functional ◽

Binding Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Noncovalent Binding

Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

The Journal of Physical Chemistry A ◽

10.1021/jp300633j ◽

2012 ◽

Vol 116 (20) ◽

pp. 4922-4929 ◽

Cited By ~ 33

Author(s):

Daniel H. Ess ◽

Thomas C. Cook

Keyword(s):

Ab Initio ◽

Density Functional ◽

Open Shell ◽

Functional Theory ◽

Bond Dissociation ◽

Singlet Diradicals ◽

Dissociation Curves

Theoretical studies on bond dissociation energies for some pyridine N-oxide biological compounds by density functional theory and CBS-4M method

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.04.032 ◽

2009 ◽

Vol 907 (1-3) ◽

pp. 126-130 ◽

Cited By ~ 10

Author(s):

Tang Zheng-Xin ◽

Li Xiao-Hong ◽

Zhang Xian-Zhou

Keyword(s):

Density Functional ◽

Theoretical Studies ◽

Bond Dissociation Energies ◽

Functional Theory ◽

Bond Dissociation ◽

Dissociation Energies ◽

Biological Compounds