NMR 13C chemical shift calculations of charged surfactants in water: a combined DFT and MD methodological study

Journal article

Peer reviewed

Tzonka Mineva, Tsoneva Yana, Kevorkyants Rouslan and Annick Goursot

Canadian Journal of Chemistry, Vol.91(7), pp.529-537

01/07/2013

Abstract

IMPLICIT SOLVENT MODELS

DODECYL-SULFATE MICELLE

CATIONIC SURFACTANTS

MESOPOROUS SILICA

IONIC SURFACTANTS

SOLVATION MODELS

SOLID-SURFACES

BASIS-SETS

SIMULATIONS

SODIUM

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Title: NMR 13C chemical shift calculations of charged surfactants in water: a combined DFT and MD methodological study
Creators - without role: Tzonka Mineva - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Tsoneva Yana - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Kevorkyants Rouslan - Department of Chemistry [Newark]
Annick Goursot - Université de Montpellier, Institut Charles Gerhardt Montpellier - ICGM
Publication Details: Canadian Journal of Chemistry, Vol.91(7), pp.529-537
Identifiers: 9944352409311
Academic Unit: Institut Charles Gerhardt Montpellier - ICGM
Language: English
Resource Type: Journal article
Local Fields: hal-00905531