4.7 Article

DFT approaches unraveling the surface and morphological properties of MnMoO4

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Modulating the properties of multifunctional semiconductors by means of morphology: Theory meets experiments

Amanda F. Gouveia et al.

Summary: The research demonstrates that simulated morphologies match experimental results, providing insights into material properties and behaviors. The introduction of a new concept for describing the atomic coordination environment of surface atoms helps explain the catalytic and biocide activities of materials. Overall, this strategy offers a rationalization of material properties and behaviors, as well as an explanation of their corresponding action mechanisms.

COMPUTATIONAL MATERIALS SCIENCE (2021)

Article Physics, Multidisciplinary

Exploring the effect of dopant (Si, P, S, Ge, Se, and Sb) in arsenene: A DFT study

Qingxiao Zhou et al.

PHYSICS LETTERS A (2020)

Article Materials Science, Multidisciplinary

Theoretical investigation on the surface and morphological properties of lead nickelate multiferroics: vacancy dependency

Luis Henrique da Silveira Lacerda et al.

JOURNAL OF MATERIALS SCIENCE (2020)

Article Materials Science, Multidisciplinary

A DFT investigation on magnetoelectric coupling in PbBO3 (B = V, Cr, Mn, Co, and Cu) materials: The influence on multiferroic properties

Luis Henrique da Silveira Lacerda et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2020)

Article Chemistry, Physical

Density Functional Theory investigation of rhombohedral multiferroic oxides for photocatalytic water splitting and organic photodegradation

Luis Henrique Silveira Lacerda et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2020)

Article Chemistry, Physical

Key Role of Defects in Thermoelectric Performance of TiMSn (M = Ni, Pd, and Pt) Half-Heusler Alloys

Atreyi Dasmahapatra et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Review Materials Science, Multidisciplinary

Colloidal semiconductor nanocrystals for biological photodynamic therapy applications: Recent progress and perspectives

Dong Wang et al.

PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL (2020)

Article Multidisciplinary Sciences

Promising Nanostructured Materials against Enveloped Virus

Gabriel G. De Toledo et al.

ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS (2020)

Article Chemistry, Analytical

Reactive-oxygen-species-mediated mechanism for photoinduced antibacterial and antiviral activities of Ag3PO4

Youngsik Seo et al.

JOURNAL OF ANALYTICAL SCIENCE AND TECHNOLOGY (2020)

Review Medicine, Research & Experimental

Carbon Dots as Potent Antimicrobial Agents

Xiuli Dong et al.

THERANOSTICS (2020)

Article Materials Science, Multidisciplinary

Towards enhancing the magnetic properties by morphology control of ATiO3 (A = Mn, Fe, Ni) multiferroic materials

R. A. P. Ribeiro et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2019)

Article Chemistry, Physical

Photocatalytic degradation of organic pollutants over visible light active plasmonic Ag nanoparticle loaded Ag2SO3 photocatalysts

Samsun Nahar et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2019)

Article Materials Science, Multidisciplinary

Magnetic, electronic, ferroelectric, structural and topological analysis of AlFeO3, FeAlO3, FeVO3, BiFeO3 and PbFeO3 materials: Theoretical evidences of magnetoelectric coupling

Luis Henrique da Silveira Lacerda et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2019)

Article Chemistry, Multidisciplinary

DFT simulations to clarify the molecular origin of magnetoelectric coupling in R3c materials based on Fe

Luis Henrique da Silveira Lacerda et al.

NEW JOURNAL OF CHEMISTRY (2019)

Review Physics, Applied

Design and exploration of semiconductors from first principles: A review of recent advances

Fumiyasu Oba et al.

APPLIED PHYSICS EXPRESS (2018)

Article Chemistry, Physical

Magnetism and multiferroic properties at MnTiO3 surfaces: A DFT study

Renan A. P. Ribeiro et al.

APPLIED SURFACE SCIENCE (2018)

Article Materials Science, Ceramics

alpha- and beta-AgVO3 polymorphs as photoluminescent materials: An example of temperature-driven synthesis

Regiane Cristina Oliveira et al.

CERAMICS INTERNATIONAL (2018)

Article Materials Science, Multidisciplinary

Improvement of multiferroic property and change of magnetic ordering in new ANiO3 (A = Ti, Ge, Zr, Sn, Hf and Pb)

Luis Henrique da Silveira Lacerda et al.

COMPUTATIONAL MATERIALS SCIENCE (2018)

Article Chemistry, Multidisciplinary

Investigation of Polymorphism and Vibrational Properties of MnMoO4 Microcrystals Prepared by a Hydrothermal Process

Guilherme M. Martins et al.

CRYSTAL GROWTH & DESIGN (2018)

Article Chemistry, Physical

Self-assembly of 3D hierarchical MnMoO4/NiWO4 microspheres for high-performance supercapacitor

Xuansheng Feng et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2018)

Article Materials Science, Multidisciplinary

Multiferroism and magnetic ordering in new NiBO3 (B = Ti, Ge, Zr, Sn, Hf and Pb) materials: A DFT study

Luis Henrique da Silveira Lacerda et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2018)

Article Materials Science, Multidisciplinary

Theoretical approach for determining the relation between the morphology and surface magnetism of Co3O4

R. A. P. Ribeiro et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2018)

Article Chemistry, Physical

Hydrogen production via water splitting using different Au@ZnO catalysts under UV-vis irradiation

Abniel Machin et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2018)

Article Materials Science, Multidisciplinary

Facile room temperature synthesis and application of MnMoO4•0.9H2O as supercapacitor electrode material

Frederick Nti et al.

MATERIALS LETTERS (2018)

Article Chemistry, Multidisciplinary

Mesoporous MnMoO4 Nanorods for Enhanced Electrochemical Performance

Shivaraj B. Patil et al.

CHEMISTRYSELECT (2018)

Article Chemistry, Multidisciplinary

Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

Marisa Carvalho Oliveira et al.

CRYSTENGCOMM (2018)

Article Chemistry, Physical

A comparative study of electrocatalytic performance of metal molybdates for the water oxidation

V. K. V. P. Srirapu et al.

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2018)

Article Chemistry, Inorganic & Nuclear

Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25

Mayara Mondego Teixeira et al.

INORGANIC CHEMISTRY (2018)

Article Chemistry, Physical

MnMoO4 Electrocatalysts for Superior Long-Life and High-Rate Lithium-Oxygen Batteries

Gwang-Hee Lee et al.

ADVANCED ENERGY MATERIALS (2017)

Article Chemistry, Physical

Magnetic, dielectric and magnetoelectric properties of BiFeO3-CoFe2O4 nanocomposites

Anusree Das et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2017)

Article Chemistry, Analytical

A facile sonochemical assisted synthesis of α-MnMoO4/PANI nanocomposite electrode for supercapacitor applications

J. Yesuraj et al.

JOURNAL OF ELECTROANALYTICAL CHEMISTRY (2017)

Article Chemistry, Physical

Morphologically tailored CuO photocathode using aqueous solution technique for enhanced visible light driven water splitting

Ajay Kushwaha et al.

JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY (2017)

Article Nanoscience & Nanotechnology

Enhanced Performance of Perovskite Solar Cells with Zinc Chloride Additives

Junjie Jin et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

Article Nanoscience & Nanotechnology

Effect of Transition Metal Cations on Stability Enhancement for Molybdate-Based Hybrid Supercapacitor

Teeraphat Watcharatharapong et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

Article Materials Science, Multidisciplinary

Effect of Amino Acid on the Anodic Oxidation of Magnesium Alloy and Its Mechanism

Gou Yinning et al.

RARE METAL MATERIALS AND ENGINEERING (2017)

Article Nanoscience & Nanotechnology

Thermodynamic Stability of BiFeO3 (0001) Surfaces from ab Initio Theory

Jian-Qing Dai et al.

ACS APPLIED MATERIALS & INTERFACES (2017)

Article Electrochemistry

Carbon-Coated MnMoO4 Nanorod for High-Performance Lithium-Ion Batteries

Baoqin Guan et al.

ELECTROCHIMICA ACTA (2016)

Article Chemistry, Physical

A theoretical investigation of the Zn-doping influence on structural and electronic properties of BaTiO3

Luis Henrique Silveira Lacerda et al.

SOLID STATE IONICS (2016)

Article Chemistry, Multidisciplinary

Fermi level, work function and vacuum level

Antoine Kahn

MATERIALS HORIZONS (2016)

Article Chemistry, Multidisciplinary

Photoelectrochemical and theoretical investigation of the photocatalytic activity of TiO2 : N

Gabriela Byzynski Soares et al.

RSC ADVANCES (2016)

Review Chemistry, Physical

Methods and mechanism for improvement of photocatalytic activity and stability of Ag3PO4: A review

Xiaojuan Chen et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2015)

Article Materials Science, Multidisciplinary

Density Functional Theory applied to magnetic materials: Mn3O4 at different hybrid functionals

R. A. P. Ribeiro et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2015)

Article Nanoscience & Nanotechnology

Nanoparticle shapes by using Wulff constructions and first-principles calculations

Georgios D. Barmparis et al.

BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2015)

Review Nanoscience & Nanotechnology

Review on Zinc Oxide Nanoparticles: Antibacterial Activity and Toxicity Mechanism

Amna Sirelkhatim et al.

NANO-MICRO LETTERS (2015)

Review Nanoscience & Nanotechnology

Review on Zinc Oxide Nanoparticles: Antibacterial Activity and Toxicity Mechanism

Amna Sirelkhatim et al.

NANO-MICRO LETTERS (2015)

Review Biochemistry & Molecular Biology

Are Reactive Oxygen Species Always Detrimental to Pathogens?

Claudia N. Paiva et al.

ANTIOXIDANTS & REDOX SIGNALING (2014)

Article Chemistry, Inorganic & Nuclear

alpha MnMoO4/graphene hybrid composite: high energy density supercapacitor electrode material

Debasis Ghosh et al.

DALTON TRANSACTIONS (2014)

Article Chemistry, Physical

Perspective: Fifty years of density-functional theory in chemical physics

Axel D. Becke

JOURNAL OF CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

MnMoO4•4H2O nanoplates grown on a Ni foam substrate for excellent electrochemical properties

Yunjiu Cao et al.

JOURNAL OF MATERIALS CHEMISTRY A (2014)

Article Materials Science, Multidisciplinary

Supercapacitor behavior of α-MnMoO4 nanorods on different electrolytes

K. K. Purushothaman et al.

MATERIALS RESEARCH BULLETIN (2012)

Article Physics, Condensed Matter

Thermoelectric transport coefficients of n-doped CaTiO3, SrTiO3 and BaTiO3: A theoretical study

Rui-zhi Zhang et al.

PHYSICA B-CONDENSED MATTER (2012)

Article Engineering, Chemical

Combustion synthesis and characterization of spherical alpha-MnMoO4 nanoparticles

C. Sekar et al.

POWDER TECHNOLOGY (2012)

Article Materials Science, Multidisciplinary

Hydrogen Generation from the H2O/H2O2/MnMoO4 System

H. Y. He

Article Chemistry, Physical

Silver Nanoparticle-Reactive Oxygen Species Interactions: Application of a Charging-Discharging Model

Di He et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2011)

Article Multidisciplinary Sciences

Hierarchical MnMoO4/CoMoO4 heterostructured nanowires with enhanced supercapacitor performance

Li-Qiang Mai et al.

NATURE COMMUNICATIONS (2011)

Article Chemistry, Multidisciplinary

Extending the reliability and applicability of B3LYP

Igor Ying Zhang et al.

CHEMICAL COMMUNICATIONS (2010)

Review Chemistry, Physical

Screened hybrid density functionals for solid-state chemistry and physics

Benjamin G. Janesko et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)

Article Chemistry, Multidisciplinary

A general precipitation strategy for large-scale synthesis of molybdate nanostructures

Cheng Peng et al.

CHEMICAL COMMUNICATIONS (2008)

Article Materials Science, Multidisciplinary

Fractional charge perspective on the band gap in density-functional theory

Aron J. Cohen et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Magnetic phase diagrams of α-MnMoO4

H Ehrenberg et al.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS (2006)

Article Materials Science, Multidisciplinary

Preparation of manganese molybdate rods and hollow olive-like spheres

Shuijin Lei et al.

JOURNAL OF MATERIALS SCIENCE (2006)

Article Crystallography

CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals

R Dovesi et al.

ZEITSCHRIFT FUR KRISTALLOGRAPHIE (2005)

Article Materials Science, Multidisciplinary

Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange

XB Feng et al.

PHYSICAL REVIEW B (2004)

Article Materials Science, Multidisciplinary

Magnetic cluster excitations in the antiferromagnetic phase of α-MnMoO4 -: art. no. 092410

ST Ochsenbein et al.

PHYSICAL REVIEW B (2003)

Article Computer Science, Interdisciplinary Applications

A finite difference scheme solving the Boltzmann-Poisson system for semiconductor devices

A Majorana et al.

JOURNAL OF COMPUTATIONAL PHYSICS (2001)

Article Chemistry, Physical

Chlorine adsorption on the Cu(111) surface

K Doll et al.

CHEMICAL PHYSICS LETTERS (2000)