Unraveling the sequence of electron flow along the cyclocondensation reaction between ciprofloxacin and thiosemicarbazide through the bonding evolution theory

Unexpected Substituent Effects in Aryl-Aryl Negishi Cross-Coupling Reactions Rationalized by Density Functional Theory and Natural Charges

(2021) Felix Witte et al.   ORGANOMETALLICS

Density Functional Theory Investigation of the Binding of ThioTEPA to Purine Bases: Thermodynamics and Bond Evolution Theory Analysis

(2020) Emna Cherni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unveiling the high reactivity of benzyne in the formal [3+2] cycloaddition reactions towards thioamides through the Molecular Electron Density Theory

(2020) Lydia Rhyman et al.   TETRAHEDRON

Azo-azomethine based palladium(II) complexes as catalysts for the Suzuki-Miyaura cross-coupling reaction

(2020) Ali Burak Sünbül et al.   JOURNAL OF MOLECULAR STRUCTURE

Understanding the Mechanism of Nitrobenzene Nitration with Nitronium Ion: A Molecular Electron Density Theory Study

(2019) Nana Nouhou Cyrille et al.   ChemistrySelect

Unraveling the sequence of electron flows along the reaction mechanism by quantum topological tools: The 32CA reaction of acetonitrile oxide with 7-bromo-oxanorborn-5-en-2-one

(2019) Adjieufack Abel Idrice et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

New poly(ionic liquid)s based on poly(azomethine-pyridinium) salts and its use as heterogeneous catalysts for CO 2 conversion

(2018) Eva M. Maya et al.   EUROPEAN POLYMER JOURNAL

Intramolecular [3 + 2] Cycloaddition Reactions of Unsaturated Nitrile Oxides. A Study from the Perspective of Bond Evolution Theory (BET)

(2018) Abel Idrice Adjieufack et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate

(2017) A. I. Adjieufack et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Synthesis and characterization of azomethine polymers containing ether and ester groups

(2017) Dilek Şenol et al.   Journal of Saudi Chemical Society

Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

(2016) Juan Andrés et al.   CHEMICAL COMMUNICATIONS

Electronic Structure and Energy Transfer in Europium(III)–Ciprofloxacin Complexes: A Theoretical Study

(2016) Tatiana B. Emelina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Applications of the Conceptual Density Functional Theory Indices to Organic Chemistry Reactivity

(2016) Luis Domingo et al.   MOLECULES

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

Origins of the Quinolone Class of Antibacterials: An Expanded “Discovery Story”

(2015) Gregory S. Bisacchi   JOURNAL OF MEDICINAL CHEMISTRY

Mechanism of Quinolone Action and Resistance

(2014) Katie J. Aldred et al.   BIOCHEMISTRY

A new C–C bond formation model based on the quantum chemical topology of electron density

(2014) Luis R. Domingo   RSC Advances

Distinct Photolytic Mechanisms and Products for Different Dissociation Species of Ciprofloxacin

(2013) Xiaoxuan Wei et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Synthesis of Azomethine Imines Using an Intramolecular Alkyne Hydrohydrazination Approach

(2013) Ashley D. Hunt et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical structure and vibrational spectra of ciprofloxacin: Density functional theory study

(2012) Yue Yang et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Synthesis and structure-activity relationship study of 8-hydroxyquinoline-derived Mannich bases as anticancer agents

(2010) Arthur Y. Shaw et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Biological Properties of Schiff Bases and Azo Derivatives of Phenols

(2009) Piotr Przybylski et al.   CURRENT ORGANIC CHEMISTRY

Antimicrobial and SOD activities of novel transition metal complexes of pyridine-2,6-dicarboxylic acid containing 4-picoline as auxiliary ligand

(2009) Zafar A. Siddiqi et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Aquaculture practices and potential human health risks: Current knowledge and future priorities

(2008) Amir Sapkota et al.   ENVIRONMENT INTERNATIONAL

Understanding the Reactivity of Captodative Ethylenes in Polar Cycloaddition Reactions. A Theoretical Study†

(2008) Luis R. Domingo et al.   JOURNAL OF ORGANIC CHEMISTRY

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

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