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Pople diagram

Known as: Pople, Pople's diagram 
A Pople diagram or Pople's Diagram is a diagram which describes the relationship between various calculation methods. It was initially introduced in… 
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Related topics

Related topics

9 relations
Ab initio quantum chemistry methodsBasis set (chemistry)Configuration interactionCoupled cluster

Broader (2)

Computational chemistryMolecular modelling

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2002
2002
Quantum chemical modelling of electron polarons and  green  luminescence in PbTiO3perovskite crystals
In an extension of our previous study on the electron polarons and excitons in KNbO3, KTaO3 and BaTiO3 (Kotomin E A, Eglitis R I… 
1997
1997
ON THE MECHANISM OF ACETYLCHOLINESTERASE ACTION : THE ELECTROSTATICALLY INDUCED ACCELERATION OF THE CATALYTIC ACYLATION STEP
Brownian dynamics simulations of the encounter kinetics between the active site of the wild-type and Glu199 mutant of Torpedo… 
1992
1992
Optical response of conjugated polyenes. Electrons, holes and intermediate excitons
Highly Cited
1989
Highly Cited
1989
Foundations of conjugated circuit models
Abstract 
1988
1988
The ACDCP model for estimating the kinetic energy release and transition structure bond length in the fragmentation of a diatomic dication
1988
1988
An ab initio investigation of the stabilization of selected .beta.-substituted ethyl cations and .alpha.-substituted methyl cations
In this study, we calculate the stabilization of /3-substituted ethyl cations (R = H, Li, BeH, BH,. CH,, NH,, OH, F, Na, MgH… 
Highly Cited
1984
Highly Cited
1984
Theoretical Study of Silylene Insertion into N-H, O-H, F-H, P-H, S-H, and Cl-H Bonds
Surfaces d'energie potentielle pour les reactions d'insertion du silylene dans NH 3 , H 2 O, HF, PH 3 , H 2 S et HCl 
Highly Cited
1983
Highly Cited
1983
Are the Silacyclopentadienyl Anion and the Silacyclopropenyl Cation Aromatic
Calculs INDO et ab initio (STO-2G, 3-21 G): conformations, distributions de charge electronique; peu d'influence de l… 
Highly Cited
1982
Highly Cited
1982
An Experimental Computer-Based Diagnostic Consultant for General Internal Medicine
One of the best-known AIM systems is the large diagnostic program con­ structed by researchers at the University of Pittsburgh… 
1965
1965
Calculation of electronic spectra of aza-benzenes and aza-naphthalenes by a simplified version of the Pariser- Parr-Pople method
The simplified version given by Heilbronner and others of the P-treatment was used to calculate transition energies and… 
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