Calculations of pKa values of carboxylic acids in aqueous solution using Möller-Plesset perturbation theory

M. Namazian; S. Halvani

doi:10.1007/bf03245782

Calculations of pKa values of carboxylic acids in aqueous solution using Möller-Plesset perturbation theory

Journal of the Iranian Chemical Society ◽

10.1007/bf03245782 ◽

2005 ◽

Vol 2 (1) ◽

pp. 65-70 ◽

Cited By ~ 8

Author(s):

M. Namazian ◽

S. Halvani

Keyword(s):

Aqueous Solution ◽

Perturbation Theory ◽

Carboxylic Acids ◽

Pka Values ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Møller–Plesset perturbation theory calculations of the pKa values for a range of carboxylic acids

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.10.024 ◽

2006 ◽

Vol 758 (2-3) ◽

pp. 275-278 ◽

Cited By ~ 24

Author(s):

Mansoor Namazian ◽

Forogh Kalantary-Fotooh ◽

Mohammad R. Noorbala ◽

Debra J. Searles ◽

Michelle L. Coote

Keyword(s):

Perturbation Theory ◽

Carboxylic Acids ◽

Pka Values ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Calculation of two-electron reduction potentials for some quinone derivatives in aqueous solution using Møller–Plesset perturbation theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2005.11.011 ◽

2006 ◽

Vol 759 (1-3) ◽

pp. 245-247 ◽

Cited By ~ 17

Author(s):

Mansoor Namazian ◽

Samira Siahrostami ◽

Mohammad R. Noorbala ◽

Michelle L. Coote

Keyword(s):

Aqueous Solution ◽

Perturbation Theory ◽

Reduction Potentials ◽

Electron Reduction ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/5.0033411 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044101

Author(s):

L. Urban ◽

T. H. Thompson ◽

C. Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4732310 ◽

2012 ◽

Vol 137 (4) ◽

pp. 044103 ◽

Cited By ~ 142

Author(s):

Edward G. Hohenstein ◽

Robert M. Parrish ◽

Todd J. Martínez

Keyword(s):

Perturbation Theory ◽

Third Order ◽

Density Fitting ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.1769362 ◽

2004 ◽

Vol 121 (6) ◽

pp. 2483 ◽

Cited By ~ 215

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

The Journal of Chemical Physics ◽

10.1063/1.4744102 ◽

2012 ◽

Vol 137 (8) ◽

pp. 084107 ◽

Cited By ~ 25

Author(s):

Stefan Loibl ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Atomic Orbitals ◽

Shielding Tensors ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

The Journal of Chemical Physics ◽

10.1063/1.4956454 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024106 ◽

Cited By ~ 15

Author(s):

Dmytro Bykov ◽

Kasper Kristensen ◽

Thomas Kjærgaard

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Theoretical Study on Electronic and Spin Structures of [Fe2S2]2+,+Cluster: Reference Interaction Site Model Self-Consistent Field (RISM-SCF) and Multireference Second-Order Møller−Plesset Perturbation Theory (MRMP) Approach

The Journal of Physical Chemistry A ◽

10.1021/jp0581429 ◽

2005 ◽

Vol 109 (43) ◽

pp. 9867-9874 ◽

Cited By ~ 11

Author(s):

Masahiro Higashi ◽

Shigeki Kato

Keyword(s):

Perturbation Theory ◽

Theoretical Study ◽

Spin Structures ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Static hyperpolarisabilities and polarisabilities for Be: a fourth-order Moller-Plesset perturbation theory calculation

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/0953-4075/21/23/004 ◽

1988 ◽

Vol 21 (23) ◽

pp. 3819-3831 ◽

Cited By ~ 42

Author(s):

G Maroulis ◽

A J Thakkar

Keyword(s):

Perturbation Theory ◽

Fourth Order ◽

Moller Plesset ◽

Theory Calculation ◽

Plesset Perturbation Theory

Download Full-text

Potential energy curve for isomerization of N2H2 and C2H4 using the improved virtual orbital multireference Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.2837662 ◽

2008 ◽

Vol 128 (14) ◽

pp. 144304 ◽

Cited By ~ 39

Author(s):

Rajat K. Chaudhuri ◽

Karl F. Freed ◽

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra

Keyword(s):

Perturbation Theory ◽

Potential Energy ◽

Potential Energy Curve ◽

Energy Curve ◽

Virtual Orbital ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text