DFT STUDY OF THE PROTONATION AND DEPROTONATION ENTHALPIES OF BENZOXAZOLE, 1,2-BENZISOXAZOLE AND 2,1-BENZISOXAZOLE AND IMPLICATIONS FOR THE STRUCTURES AND ENERGIES OF THEIR ADDUCTS WITH EXPLICIT WATER MOLECULES

Structures, Stabilization Energies, and Binding Energies of Quinoxaline···(H2O)n, Quinoxaline Dimer, and Quinoxaline···Cu Complexes: A Theoretical Study

(2013) Mwadham M. Kabanda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Antioxidant Activity of Rooperol Investigated through Cu (I and II) Chelation Ability and the Hydrogen Transfer Mechanism: A DFT Study

(2012) Mwadham M. Kabanda   CHEMICAL RESEARCH IN TOXICOLOGY

THE EFFECT OF SUBSTITUTION ON STRUCTURE, INTRAMOLECULAR HYDROGEN BONDING STRENGTH, ELECTRON DENSITY AND RESONANCE IN 3-AMINO 2-IMINOMETHYL ACRYL ALDEHYDE

(2012) HEIDAR RAISSI et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

EFFECTS AND ROLE OF WATER ENVIRONMENT ON A GEMINAL HYDROXYLATED SILICA SURFACE — SELF-CONSISTENT CHARGE DENSITY FUNCTIONAL TIGHT BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION

(2012) Y. L. ZHAO   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

EFFECT OF CATION RADICAL FORMATION ON REACTIVITY AND ACIDITY ENHANCEMENT OF CYTOSINE NUCLEOBASE: NATURAL BOND ORBITAL AND ATOM IN MOLECULE ANALYSIS

(2012) ZAHRA ALIAKBAR TEHRANI et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

A COMPARATIVE STUDY ON INTERMOLECULAR HYDROGEN BOND INTERACTIONS IN MOLECULAR DIMERS USING DIFFERENT LEVELS OF COMPUTATIONAL METHODS

(2012) CUIHONG WANG et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

PLAUSIBLE BINDING MODE OF THE ACTIVE α4β1 ANTAGONIST, MK-0617, DETERMINED BY DOCKING AND FREE ENERGY CALCULATIONS

(2012) C. MANUEL CARLEVARO et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

The role of additional O–H…O intramolecular hydrogen bonds for acylphloroglucinols' conformational preferencesin vacuoand in solution

(2012) L. Mammino et al.   MOLECULAR SIMULATION

A comparative study of the dimers of selected hydroxybenzenes

(2011) Mwadham M. Kabanda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computational study of the patterns of weaker intramolecular hydrogen bonds stabilizing acylphloroglucinols

(2011) Liliana Mammino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A comparison of the behavior of functional/basis set combinations for hydrogen-bonding in the water dimer with emphasis on basis set superposition error

(2011) Joshua A. Plumley et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1–3) complexes

(2011) Yumei Dai et al.   JOURNAL OF MOLECULAR MODELING

A complex study of 5-amino-3-methyl-4-[2-(5-amino-1,3,4-oxadiazolo)]-isoxazole monohydrate: A new low-molecular-weight immune response modifier

(2011) Stanisław Ryng et al.   JOURNAL OF MOLECULAR STRUCTURE

Ab Initio and DFT Studies on Methanol−Water Clusters

(2010) Abhishek Mandal et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intermolecular hydrogen bonding interactions of furan, isoxazole and oxazole with water

(2010) Damanjit Kaur et al.   Computational and Theoretical Chemistry

A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution

(2009) Liliana Mammino et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A study of the intramolecular hydrogen bond in acylphloroglucinols

(2009) Liliana Mammino et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

A Computational Study of the Effects of Different Solvents on the Characteristics of the Intramolecular Hydrogen Bond in Acylphloroglucinols†

(2009) Liliana Mammino et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Heat Shock Protein 90

(2008) Ariamala Gopalsamy et al.   JOURNAL OF MEDICINAL CHEMISTRY

Metahybrid Density Functional Theory and Correlated ab Initio Studies on Microhydrated Adenine−Thymine Base Pairs

(2008) Ahmed Dkhissi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A computational study of the interactions of the phloroglucinol molecule with water

(2007) Liliana Mammino et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM