Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane:  Test Case Study for HF Elimination from Fluoroalkanes†

Jaime M. Martell; Paul T. Beaton; Bert E. Holmes

doi:10.1021/jp020931s

Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane: Test Case Study for HF Elimination from Fluoroalkanes†

The Journal of Physical Chemistry A ◽

10.1021/jp020931s ◽

2002 ◽

Vol 106 (36) ◽

pp. 8471-8478 ◽

Cited By ~ 11

Author(s):

Jaime M. Martell ◽

Paul T. Beaton ◽

Bert E. Holmes

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Test Case ◽

Ab Initio Methods ◽

Functional Theory

Frequency-dependent polarizabilities of diatomic molecules: Density functional theory and ab initio methods compared with quantum-defect Green function technique

Chemical Physics Letters ◽

10.1016/j.cplett.2018.09.005 ◽

2018 ◽

Vol 711 ◽

pp. 42-47 ◽

Cited By ~ 2

Author(s):

Aleksei S. Kornev ◽

Kirill I. Suvorov ◽

Vladislav E. Chernov ◽

Boris A. Zon

Keyword(s):

Density Functional Theory ◽

Green Function ◽

Ab Initio ◽

Density Functional ◽

Diatomic Molecules ◽

Quantum Defect ◽

Function Technique ◽

Ab Initio Methods ◽

Functional Theory ◽

Frequency Dependent

Ab Initio Methods: Approximate Methods and Density Functional Theory

An Introduction to Mathematical Modeling ◽

10.1002/9781118105733.ch15 ◽

2011 ◽

pp. 189-212

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Methods ◽

Approximate Methods ◽

Functional Theory

ChemInform Abstract: Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab initio Methods. A Route to Understanding Metallic Nanoprobes

ChemInform ◽

10.1002/chin.199949002 ◽

2010 ◽

Vol 30 (49) ◽

pp. no-no

Author(s):

Angelica G. Zacarias ◽

Miguel Castro ◽

James M. Tour ◽

Jorge M. Seminario

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Methods ◽

Functional Theory ◽

Energy States ◽

Pd Clusters

Electronically Excited States of Vitamin B12: Benchmark Calculations Including Time-Dependent Density Functional Theory and Correlated ab Initio Methods

The Journal of Physical Chemistry A ◽

10.1021/jp110914y ◽

2011 ◽

Vol 115 (7) ◽

pp. 1280-1292 ◽

Cited By ~ 80

Author(s):

Karina Kornobis ◽

Neeraj Kumar ◽

Bryan M. Wong ◽

Piotr Lodowski ◽

Maria Jaworska ◽

...

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Excited States ◽

Density Functional ◽

Time Dependent ◽

Ab Initio Methods ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited ◽

Dependent Density

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽

10.1039/c6ra21465g ◽

2016 ◽

Vol 6 (103) ◽

pp. 101216-101225 ◽

Cited By ~ 16

Author(s):

Renan Augusto Pontes Ribeiro ◽

Sergio Ricardo de Lazaro ◽

Carlo Gatti

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Multiferroic Properties ◽

Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Theoretical Analysis of the Spin Hamiltonian Parameters in Co(II)S4Complexes, Using Density Functional Theory and Correlated ab initio Methods

Inorganic Chemistry ◽

10.1021/ic200299y ◽

2011 ◽

Vol 50 (18) ◽

pp. 8741-8754 ◽

Cited By ~ 89

Author(s):

Dimitrios Maganas ◽

Silvia Sottini ◽

Panayotis Kyritsis ◽

Edgar J. J. Groenen ◽

Frank Neese

Keyword(s):

Density Functional Theory ◽

Theoretical Analysis ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Methods ◽

Spin Hamiltonian ◽

Functional Theory ◽

Hamiltonian Parameters

Prediction of the structures and vibrational frequencies of oxywater and 1- and 2-hydrotrioxy by the study of oxyhydrogen species, using density functional theory and high level ab initio methods

Molecular Physics ◽

10.1080/00268979650027270 ◽

1996 ◽

Vol 87 (4) ◽

pp. 945-959 ◽

Cited By ~ 9

Author(s):

MARK A. VINCENT

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Frequencies ◽

Ab Initio Methods ◽

Functional Theory ◽

High Level

Lowest Energy States of Small Pd Clusters Using Density Functional Theory and Standard ab Initio Methods. A Route to Understanding Metallic Nanoprobes

The Journal of Physical Chemistry A ◽

10.1021/jp9913160 ◽

1999 ◽

Vol 103 (38) ◽

pp. 7692-7700 ◽

Cited By ~ 43

Author(s):

Angelica G. Zacarias ◽

Miguel Castro ◽

James M. Tour ◽

Jorge M. Seminario

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Methods ◽

Functional Theory ◽

Energy States ◽

Pd Clusters

Kinetics and Thermodynamics of Reactions Involving Criegee Intermediates: An Assessment of Density Functional Theory and Ab Initio Methods Through Comparison with CCSDT(Q)/CBS Data

Journal of Computational Chemistry ◽

10.1002/jcc.26106 ◽

2019 ◽

Vol 41 (4) ◽

pp. 328-339 ◽

Cited By ~ 2

Author(s):

Cameron D. Smith ◽

Amir Karton

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Ab Initio Methods ◽

Functional Theory ◽

Kinetics And Thermodynamics ◽

Criegee Intermediates

Vibrational analysis and ionization potentials of XCH3 (X=Be,Mg,Ca) calculated by hybrid density functional theory and high order ab initio methods

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00415-8 ◽

2001 ◽

Vol 340 (5-6) ◽

pp. 571-580 ◽

Cited By ~ 17

Author(s):

Abraham F. Jalbout

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Vibrational Analysis ◽

High Order ◽

Ionization Potentials ◽

Hybrid Density Functional Theory ◽

Ab Initio Methods ◽

Functional Theory ◽

Hybrid Density Functional