Nature of intramolecular interactions of vitamin C in view of interacting quantum atoms: the role of hydrogen bond cooperativity on geometry

Hydrogen bond cooperativity and anticooperativity within the water hexamer

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

Does Fluorine Participate in Halogen Bonding?

(2015) Kiamars Eskandari et al.   CHEMISTRY-A EUROPEAN JOURNAL

Selectivity and Cooperativity in the Binding of Multiple Guests to a Pillar[5]arene–Crown Ether Fused Tricyclic Host

(2015) Wei-Bo Hu et al.   JOURNAL OF ORGANIC CHEMISTRY

An Interacting Quantum Atoms Analysis of the Metal–Metal Bond in [M2(CO)8]n Systems

(2015) Davide Tiana et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the non-classical contribution in lone-pair–π interaction: IQA perspective

(2015) Zahra Badri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Experimental and theoretical study of racemization, stability and tautomerism of vitamin C stereoisomers

(2014) Hossein A. Dabbagh et al.   FOOD CHEMISTRY

Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods

(2014) Kiamars Eskandari et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical study on structure, conformation, stability and electronic transition of C4 and C5 anions of ascorbic acid stereoisomers

(2014) Hossein A. Dabbagh et al.   JOURNAL OF MOLECULAR STRUCTURE

Structure–Activity Relationships among Antifungal Nylon-3 Polymers: Identification of Materials Active against Drug-Resistant Strains of Candida albicans

(2014) Runhui Liu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An anatomy of intramolecular atomic interactions in halogen-substituted trinitromethanes

(2014) Ekaterina V. Bartashevich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum chemical exploration of the intramolecular hydrogen bond interaction in 2-thiazol-2-yl-phenol and 2-benzothiazol-2-yl-phenol in the context of excited-state intramolecular proton transfer: A focus on the covalency in hydrogen bond

(2014) Bijan Kumar Paul et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

UV-VIS, NMR AND FT-IR SPECTRA OF TAUTOMERS OF VITAMIN C. EXPERIMENTAL AND DFT CALCULATIONS

(2014) HUSSEIN A DABBAGH et al.   JOURNAL OF THE CHILEAN CHEMICAL SOCIETY

Hydrogen-Bond Cooperative Effects in Small Cyclic Water Clusters as Revealed by the Interacting Quantum Atoms Approach

(2013) José Manuel Guevara-Vela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Congested molecules. Where is the steric repulsion? An analysis of the electron density by the method of interacting quantum atoms

(2013) Jan Dillen   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Hydrogen Bond Cooperativity in Water Hexamers: Atomic Energy Perspective of Local Stabilities

(2013) Laura Albrecht et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Physical Nature of Interactions in ZnII Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

(2013) Ignacy Cukrowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evidence for excited-state intramolecular proton transfer in 4-chlorosalicylic acid from combined experimental and computational studies: Quantum chemical treatment of the intramolecular hydrogen bonding interaction

(2012) Bijan Kumar Paul et al.   CHEMICAL PHYSICS

Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state conformer

(2012) Bijan Kumar Paul et al.   CHEMICAL PHYSICS

Disentangling the Puzzle of Hydrogen Bonding in Vitamin C

(2012) Isabel Peña et al.   Journal of Physical Chemistry Letters

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Intramolecular hydrogen bond energy and cooperative interactions in α-, β-, and γ-cyclodextrin conformers

(2011) Milind M. Deshmukh et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

TD–DFT investigation of the potential energy surface for Excited-State Intramolecular Proton Transfer (ESIPT) reaction of 10-hydroxybenzo[h]quinoline: Topological (AIM) and population (NBO) analysis of the intramolecular hydrogen bonding interaction

(2011) Bijan Kumar Paul et al.   JOURNAL OF LUMINESCENCE

Relationship Between Conformational Flexibility and Chelate Cooperativity

(2011) M. Cristina Misuraca et al.   JOURNAL OF ORGANIC CHEMISTRY

Enhancing Binding Affinity by the Cooperativity between Host Conformation and Host–Guest Interactions

(2011) Zhenqi Zhong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Density functional theory (DFT) and natural bond orbital (NBO) investigation of intramolecular hydrogen bond interaction and excited-state intramolecular proton transfer (ESIPT) reaction in a five-membered hydrogen-bonding system 2-(1H-pyrazol-5-yl)pyridine: On the possibility of solvent (water)-assisted ESPT

(2011) Bijan Kumar Paul et al.   Computational and Theoretical Chemistry

Bonding in Classical and Nonclassical Transition Metal Carbonyls: The Interacting Quantum Atoms Perspective

(2010) Davide Tiana et al.   Journal of Chemical Theory and Computation

A DFT-Based Theoretical Study on the Photophysics of 4-Hydroxyacridine: Single-Water-Mediated Excited State Proton Transfer

(2010) Bijan Kumar Paul et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of hydrogen bond cooperativity on the behavior of water

(2010) K. Stokely et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Cooperativity in Ion Hydration

(2010) K. J. Tielrooij et al.   SCIENCE

Temperature dependent Raman scattering study of l-ascorbic acid

(2010) G.D. Saraiva et al.   VIBRATIONAL SPECTROSCOPY

Intramolecular hydrogen bonds in 2-iminoacetic acid and its derivatives – DFT calculations and ‘Atoms in Molecules’ analysis

(2009) Sławomir Wojtulewski et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Theoretical studies of l-ascorbic acid (vitamin C) and selected oxidised, anionic and free-radical forms

(2009) Damian M. Bailey et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Chemical Double Mutant Cycles for the Quantification of Cooperativity in H-Bonded Complexes

(2009) Amaya Camara-Campos et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Pharmacologic doses of ascorbate act as a prooxidant and decrease growth of aggressive tumor xenografts in mice

(2008) Q. Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA