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

A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions

(2019) Sheng-Hai Zhu et al.   JOURNAL OF MOLECULAR MODELING

Electronic band structure, thermodynamics and optical characteristics of BeO1−A (A = S, Se, Te) alloys: Insights from ab initio study

(2019) Mohammed M. Obeid et al.   CHEMICAL PHYSICS

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

Interpretation of IR and Raman spectra of dopamine neurotransmitter and effect of hydrogen bond in HCl

(2018) T. Yadav 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

Parkinson Disease

(2018) Stephen G. Reich et al.   MEDICAL CLINICS OF NORTH AMERICA

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

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

Parkinson's Disease and Neurodegeneration: GABA-Collapse Hypothesis

(2016) Janusz W. Błaszczyk   Frontiers in Neuroscience

Vibrational and thermodynamic properties of orthorhombic CaSnO3 from DFT and DFPT calculations

(2015) E. Moreira et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Pseudopolymorphism of levodopa: A novel “disappearing” dihydrate

(2014) Vânia André et al.   JOURNAL OF MOLECULAR STRUCTURE

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

Pharmaceutical cocrystals and poorly soluble drugs

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

Vibrational spectral analysis of anti-neurodegenerative drug Levodopa: A DFT study

(2012) Bismi Edwin et al.   JOURNAL OF MOLECULAR STRUCTURE

Optical absorption and DFT calculations inL-aspartic acid anhydrous crystals: Charge carrier effective masses point to semiconducting behavior

(2012) A. M. Silva et al.   PHYSICAL REVIEW B

Co-crystals of an agrochemical active – A pyridine-amine synthon for a thioamide group

(2011) E. Nauha et al.   JOURNAL OF MOLECULAR STRUCTURE

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

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

Density-based mixing parameter for hybrid functionals

(2011) Miguel A. L. Marques et al.   PHYSICAL REVIEW B

Accurate defect levels obtained from the HSE06 range-separated hybrid functional

(2010) Peter Deák et al.   PHYSICAL REVIEW B

Arvid Carlsson, and the story of dopamine

(2010) VikramK Yeragani et al.   Indian Journal of Psychiatry

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

A review of Parkinson's disease

(2008) C. A. Davie   BRITISH MEDICAL BULLETIN