Keto–enol tautomerism in micro-hydrated acetylacetone: an atoms-in-molecules study

Energy Transfer in Microhydrated Uracil, 5-Fluorouracil, and 5-Bromouracil

(2017) J. Poštulka et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Perspectives for quantum interference with biomolecules and biomolecular clusters

(2016) P Geyer et al.   PHYSICA SCRIPTA

Hydrogen bond cooperativity and anticooperativity within the water hexamer

(2016) José Manuel Guevara-Vela et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Probing keto–enol tautomerism using photoelectron spectroscopy

(2015) Nathalie Capron et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water-Water and Water-Solute Interactions in Microsolvated Organic Complexes

(2014) Cristóbal Pérez et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Tautomeric Properties and Gas-Phase Structure of Acetylacetone

(2014) Natalya V. Belova et al.   JOURNAL OF ORGANIC CHEMISTRY

A computational study of pyrazinamide: Tautomerism, acid–base properties, micro-solvation effects and acid hydrolysis mechanism

(2014) Mwadham M. Kabanda et al.   Computational and Theoretical Chemistry

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical study of keto-enol tautomerism by quantum mechanical calculations (the QM/MC/FEP method)

(2012) Thanayuth Kaweetirawatt et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Tautomeric and conformational properties of β-diketones

(2010) Natalya V. Belova et al.   JOURNAL OF MOLECULAR STRUCTURE

The catalytic effect of water on the keto–enol tautomerism. Pyruvate and acetylacetone: a computational challenge

(2010) Giuliano Alagona et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene

(2010) Xiao-Peng Wu et al.   THEORETICAL CHEMISTRY ACCOUNTS

Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution

(2008) Giuliano Alagona et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Atoms-in-molecules analysis for planewave DFT calculations—A numerical approach on a successively interpolated charge density grid

(2008) Wai-Leung Yim et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY