A comparative MP2 study between water- and acid-assisted proton transfer: allophanic acid as a case of study

Theoretical investigation on binding process of allophanate to allophanate hydrolase

(2015) Zidong Zhang et al.   CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Computational Study of Proton Transfer in Tautomers of 3- and 5-Hydroxypyrazole Assisted by Water

(2015) Cristina Trujillo et al.   CHEMPHYSCHEM

MP2 study on the hydrogen-bonding interaction between 5-fluorocytosine and DNA bases: A, C, G, T

(2015) Zai Ming Qiu et al.   STRUCTURAL CHEMISTRY

The saturated five-membered heterocyclic molecules as organic hydride donors: a computational study

(2014) Shweta Khanna et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Tautomerism and mechanism of intramolecular proton transfer under the gas phase and micro-hydrated solvent conditions: biuret as a case study

(2014) Abdol Reza Hajipour et al.   STRUCTURAL CHEMISTRY

MP2 study on the hydrogen-bonding interaction between 5-fluorouracil and DNA bases: A,C,G,T

(2014) Zai Ming Qiu et al.   STRUCTURAL CHEMISTRY

A complete scheme of tautomerism on diacetyl monoxime in the gas and solution phases. A comparative DFT study between B3LYP and M06-2X functionals

(2014) Abdol Reza Hajipour et al.   Computational and Theoretical Chemistry

Possibility of distinguishing DNA bases and of tracking the keto–enol tautomerism by using high-order harmonic generation

(2014) Van-Hung Hoang et al.   Computational and Theoretical Chemistry

Theoretical study on keto-enol tautomerism and isomerization in pyruvic acid

(2013) Younes Valadbeigi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Structure and Function of Allophanate Hydrolase

(2013) Chen Fan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Investigation of simple and water assisted tautomerism in a derivative of 1,3,4-oxadiazole: A DFT study

(2013) Behzad Chahkandi et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

MP2 study on the hydrogen-bonding interaction between O 4-methylthymine and DNA bases: A, C, G, and T

(2013) Zai Ming Qiu et al.   STRUCTURAL CHEMISTRY

Impacts of medium, substituents, and specific interactions with water on hydration of carbonyl compounds

(2013) Damanjit Kaur et al.   STRUCTURAL CHEMISTRY

Insight into the acidic behavior of oxazolidin-2-one, its thione and selone analogs through computational techniques

(2013) Damanjit Kaur et al.   STRUCTURAL CHEMISTRY

Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles

(2013) Alireza Najafi Chermahini et al.   Computational and Theoretical Chemistry

Experimental and theoretical investigations on the tautomerism of 1-phenyl-2-thiobarbituric acid and its methylation reaction

(2012) Gang Wang et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical studies on tautomerism of imidazole-2-selenone

(2012) Alireza Najafi Chermhini et al.   STRUCTURAL CHEMISTRY

Possibility of tracking imino–amino tautomerism of cytosine by ultra-short laser pulses using high-order harmonic generation

(2012) Thi-Hien Nguyen et al.   Computational and Theoretical Chemistry

Studies on tautomerism in the triazoline dione

(2011) Alireza Salimi Beni et al.   CANADIAN JOURNAL OF CHEMISTRY

Electron Affinities of Small Uracil−Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT

(2011) Pavlína Dedíková et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MP2, DFT and ab initio calculations on thioxanthone

(2011) Alireza Salimi Beni et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Theoretical study on the hydrogen bonding of five-membered heteroaromatics with water

(2011) Damanjit Kaur et al.   STRUCTURAL CHEMISTRY

Theoretical studies on tautomerism of tetrazole 5-thion

(2010) Alireza Najafi Chermahini et al.   STRUCTURAL CHEMISTRY

Effect of thione—thiol tautomerism on the inhibition of lactoperoxidase by anti-thyroid drugs and their analogues

(2008) P. N. Jayaram et al.   JOURNAL OF CHEMICAL SCIENCES

Effect of an allophanic soil on humification reactions between catechol and glycine: Spectroscopic investigations of reaction products

(2008) Masami Fukushima et al.   JOURNAL OF MOLECULAR STRUCTURE

Theoretical studies on tautomerism of dihydropyrimidine tautomers

(2008) Alireza Najafi Chermahini et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Water-assisted enol-to-keto tautomerism of a simple peptide model: A computational investigation

(2008) Qiang-gen Li et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM