First-principles study of solid-state properties of adrenergic neurotransmitters, orthorhombic noradrenaline, and monoclinic adrenaline

The pressure effect on stability, electronic and optical properties of fluorine passivated graphene (CF)n: A first-principle study

(2021) R. Santosh et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Structural, stability, electronic, optical and thermodynamic properties of hydrogenated germanene using first-principle calculations

(2020) R. Santosh et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations

(2020) R.L. Araújo et al.   CHEMICAL PHYSICS LETTERS

First-principle calculations of structural, electronic, optical and thermodynamical properties of fluorinated graphene

(2019) V. Kumar et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Highly accurate prediction of material optical properties based on density functional theory

(2019) Mitsutoshi Nishiwaki et al.   COMPUTATIONAL MATERIALS SCIENCE

DFT calculations of the structural, electronic, optical and vibrational properties of anhydrous orthorhombic L-threonine crystals

(2019) Roniel L. Araújo et al.   Computational and Theoretical Chemistry

Molecular docking, vibrational spectroscopy studies of (RS)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one: A potential adrenaline uptake inhibitor

(2018) S. Sevvanthi et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, elastic, electronic, phonon, dielectric and optical properties of Bi 3 TeBO 9 from first-principles calculations

(2018) Mi Zhong et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Anhydrous proline crystals: Structural optimization, optoelectronic properties, effective masses and Frenkel exciton energy

(2018) E.W.S. Caetano et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

First-generation antipsychotic haloperidol: optical absorption measurement and structural, electronic, and optical properties of its anhydrous monoclinic crystal by first-principle approaches

(2018) Geancarlo Zanatta et al.   NEW JOURNAL OF CHEMISTRY

Structural, electronic and optical properties of copper-doped SrTiO3 perovskite: A DFT study

(2018) Muhammad Rizwan et al.   PHYSICA B-CONDENSED MATTER

First principle calculations of electronic, band structural, and optical properties of BixSr1-xTiO3 perovskite

(2018) Yuzhen Fang et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

First-principle calculations of structural, electronic, optical and thermal properties of hydrogenated graphene

(2017) V. Kumar et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

First-principle calculations of structural, electronic, optical and thermal properties of hydrogenated graphene

(2017) V. Kumar et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Band structure, Fermi surface, elastic, thermodynamic, and optical properties of AlZr3, AlCu3, and AlCu2Zr: First-principles study

(2016) R Parvin et al.   Chinese Physics B

Adrenaline and Noradrenaline: Protectors against Oxidative Stress or Molecular Targets?

(2015) Ruslán Álvarez-Diduk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural, optoelectronic, infrared and Raman spectra from first principles calculations of γ-Cd(OH)2

(2015) J.M. Henriques et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

A comparative density functional theory study of electronic structure and optical properties of -aminobutyric acid and its cocrystals with oxalic and benzoic acid

(2013) J.G. da Silva Filho et al.   CHEMICAL PHYSICS LETTERS

Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)

(2013) M. Ramzan et al.   COMPUTATIONAL MATERIALS SCIENCE

Study the chemical composition and biological outcomes resulting from the interaction of the hormone adrenaline with heavy elements: Infrared, Raman, electronic, 1H NMR, XRD and SEM studies

(2013) Omar B. Ibrahim et al.   JOURNAL OF MOLECULAR STRUCTURE

New opportunities in crystal engineering – the role of atomic force microscopy in studies of molecular crystals

(2012) Ernest H. H. Chow et al.   CHEMICAL COMMUNICATIONS

Pharmaceutical cocrystals and poorly soluble drugs

(2012) Ranjit Thakuria et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Theoretical studies on the structural, electronic, and optical properties of Cu2CdGeSe4

(2011) Dan Li et al.   PHYSICA B-CONDENSED MATTER

Solubility Advantage of Pharmaceutical Cocrystals

(2009) David J. Good et al.   CRYSTAL GROWTH & DESIGN

Pharmaceutical Cocrystals and Their Physicochemical Properties

(2009) Nate Schultheiss et al.   CRYSTAL GROWTH & DESIGN

Co-crystals: A novel approach to modify physicochemical properties of active pharmaceutical ingredients

(2009) AV Yadav et al.   INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Antioxidant activity of l-adrenaline: A structure–activity insight

(2008) İlhami Gülçin   CHEMICO-BIOLOGICAL INTERACTIONS

Inotropes and Vasopressors

(2008) Christopher B. Overgaard et al.   CIRCULATION