Cargando…

New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study

We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under D (4h) symmetry, considering some fixed nodes generated from different methods. They predict A (2g) ground state consistently, supporting preceding DFT studies, with confidence over...

Descripción completa

Detalles Bibliográficos
Autores principales:	Ichibha, Tom, Hou, Zhufeng, Hongo, Kenta, Maezono, Ryo
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2017
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5435675/ https://www.ncbi.nlm.nih.gov/pubmed/28515425 http://dx.doi.org/10.1038/s41598-017-01668-6

Ejemplares similares

A quantum annealing approach to ionic diffusion in solids
por: Utimula, Keishu, et al.
Publicado: (2021)

Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes
por: Oqmhula, Kenji, et al.
Publicado: (2020)

Nanoscale Oxygenous Heterogeneity in FePC Glass for Highly Efficient and Reusable Catalytic Performance
por: Chen, Qi, et al.
Publicado: (2023)

FePc and FePcF(16) on Rutile TiO(2)(110) and (100): Influence of the Substrate Preparation on the Interaction Strength
por: Karstens, Reimer, et al.
Publicado: (2019)

A Bio-Electro-Fenton System Employing the Composite FePc/CNT/SS316 Cathode
por: Wang, Yi-Ta, et al.
Publicado: (2017)

The performance of an atomically dispersed oxygen reduction catalyst prepared by γ-CD-MOF integration with FePc
por: Xu, Dawei, et al.
Publicado: (2022)

Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo
por: Prayogo, Genki I., et al.
Publicado: (2021)

Preparation of metal phthalocyanine (MPc)–polymer complexes: the possible anti-cancer properties of FePc–polymer complexes
por: Inamura, Isamu, et al.
Publicado: (2019)

Existence of La-site antisite defects in [Formula: see text] ([Formula: see text] , Fe, and Co) predicted with many-body diffusion quantum Monte Carlo
por: Ichibha, Tom, et al.
Publicado: (2023)

A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc
por: Carlotto, Silvia, et al.
Publicado: (2020)

Towards the ground state of molecules via diffusion Monte Carlo on neural networks
por: Ren, Weiluo, et al.
Publicado: (2023)

Synthesis of FePcS–PMA–LDH Cointercalation Composite with Enhanced Visible Light Photo-Fenton Catalytic Activity for BPA Degradation at Circumneutral pH
por: Huang, Fenglian, et al.
Publicado: (2020)

First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor
por: Oqmhula, Kenji, et al.
Publicado: (2023)

Diffusion Monte Carlo in Continuous Time
por: Syljuasen, O F
Publicado: (2005)

Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors
por: Nakano, Kousuke, et al.
Publicado: (2016)

Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO(2) Revealed by Ab Initio Materials Informatics
por: Yoshida, Tomohiro, et al.
Publicado: (2020)

MDTS: automatic complex materials design using Monte Carlo tree search
por: M. Dieb, Thaer, et al.
Publicado: (2017)

Data sets of migration barriers for atomistic Kinetic Monte Carlo simulations of Fe self-diffusion
por: Baibuz, Ekaterina, et al.
Publicado: (2018)

Insights into the Mechanical and Electrical Properties of a Metal–Phosphorene Interface: An Ab Initio Study with a Wide Range of Metals
por: Ghaffar, Abdul, et al.
Publicado: (2021)

Monte Carlo and Quasi-Monte Carlo Sampling
por: Lemieux, Christiane
Publicado: (2009)

Introduction to Monte-Carlo methods for transport and diffusion equations
por: Lapeyre, B, et al.
Publicado: (2003)

Disordered alloys: diffuse scattering and Monte Carlo simulations
por: Schweika, Werner
Publicado: (1998)

Applying diffusion-based Markov chain Monte Carlo
por: Herbei, Radu, et al.
Publicado: (2017)

Monte Carlo Simulator for Diffusion-weighted Imaging Sequences
por: Tachibana, Yasuhiko, et al.
Publicado: (2020)

Energy Derivatives in Real-Space Diffusion Monte Carlo
por: van Rhijn, Jesse, et al.
Publicado: (2021)

Monte Carlo and Quasi-Monte Carlo Methods 2008
por: L' Ecuyer, Pierre
Publicado: (2009)

Bayesian molecular design with a chemical language model
por: Ikebata, Hisaki, et al.
Publicado: (2017)

The Monte-Carlos
por: Sjöstrand, Torbjörn
Publicado: (1993)

Monte Carlo and quasi-Monte Carlo methods in scientific computing /
Publicado: (1995)

Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials
por: Yoshimoto, Yuki, et al.
Publicado: (2022)

Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz
por: Raghav, Abhishek, et al.
Publicado: (2023)

Stiffer Bonding of Armchair Edge in Single‐Layer Molybdenum Disulfide Nanoribbons
por: Liu, Chunmeng, et al.
Publicado: (2023)

Monte Carlo simulation
por: Mitchell, Frederick J
Publicado: (2017)

The full Monte-Carlo
Publicado: (1998)

The Monte Carlo method
por: Sobol, I. M.
Publicado: (1974)

Monte Carlo methods
por: Hammersley, J. M. (John Michael)
Publicado: (1964)

Monte Carlo techniques
por: Salicio, J
Publicado: (1985)

Monte Carlo methods
por: Hall, Thomas B
Publicado: (2020)

The Monte Carlo method
por: Sobol, I M
Publicado: (1974)

Monte Carlo methods
por: Kalos, Malvin H, et al.
Publicado: (1986)

Cannot write session to /tmp/vufind_sessions/sess_8iu5d37oj76mc4gn8bfasitsh9