Hideaki Kasai
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View article: Theoretical study in comparison of astatine adsorptions on metal carrier materials for targeted alpha therapy applications
Theoretical study in comparison of astatine adsorptions on metal carrier materials for targeted alpha therapy applications Open
Targeted Alpha Therapy treatments using astatine-211 (211At) is being studied as a promising method for cancer treatment, and gold nanoparticles have been studied as one of the promising carriers to deliver astatine to the target area. Sin…
View article: Stacking classical-quantum hybrid learning approach for corrosion inhibition efficiency of N-heterocyclic compounds
Stacking classical-quantum hybrid learning approach for corrosion inhibition efficiency of N-heterocyclic compounds Open
This study introduces the stacking classical-quantum model (SCQM) as a novel approach to predicting N-heterocyclic compounds' corrosion inhibition efficiency (CIE). SCQM integrates classical models such as Multi-Layer Perceptron Neural Net…
View article: <sup>211</sup>At on gold nanoparticles for targeted radionuclide therapy application
<sup>211</sup>At on gold nanoparticles for targeted radionuclide therapy application Open
Targeted Alpha Therapy (TAT) using 211 At–AuNP is a new and growing field of multidisciplinary research that would ultimately provide the medical community with another way to treat cancer.
View article: Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface
Surface Facet Effect on the Adsorption of Iodine and Astatine on Gold Surface Open
We have performed first principles calculation study based on density functional theory on the adsorption of iodine and astatine on Au(111) and Au(211), including spin-orbit coupling (SOC) effects in some calculations. These surfaces are t…
View article: Theoretical Comparison Study of Iodine and Astatine Adsorption on Au(111) Surface
Theoretical Comparison Study of Iodine and Astatine Adsorption on Au(111) Surface Open
Gold nanoparticles (AuNPs) are used in many applications including in cancer therapy. One way to improve the quality of treatment is to design AuNPs to provide optimum adsorption to the radionuclides being employed. Therefore, we have to f…
View article: Computational Nanomaterials Design: Towards The Realization of Nanoparticle Use in Radiotherapy - Case Study 1: Adsorption States of I on Au(111) Surface
Computational Nanomaterials Design: Towards The Realization of Nanoparticle Use in Radiotherapy - Case Study 1: Adsorption States of I on Au(111) Surface Open
Radioactive iodine (e.g. I-125, I-131) have been used for decades in the medical community for cancer treatment and imaging. Using gold nanoparticles as a carrier for iodine opens possibilities of new treatments for cancer and also for tra…
View article: Computational Nanomaterials Design: towards the Realization of Nanoparticle use in Radiotherapy Case Study 2: Adsorption states of At on Au (111) Surface
Computational Nanomaterials Design: towards the Realization of Nanoparticle use in Radiotherapy Case Study 2: Adsorption states of At on Au (111) Surface Open
Astatine-211 (211At or simply At) used as an α particle emitter is currently gaining as treatment method for cancer cells. It must however be attached to a carrier to facilitate the treatment process. Gold nanoparticle is a good candidate …
View article: Computational Nanomaterial Design: Towards the Realization of Nanoparticle Design in Cancer Treatment
Computational Nanomaterial Design: Towards the Realization of Nanoparticle Design in Cancer Treatment Open
Research in Medical & Engineering Sciences Computational Nanomaterial Design: Towards the Realization of Nanoparticle Design in Cancer Treatment Jeffrey Tanudji and Hideaki Kasai* Department of Applied Physics, Graduate School of Engineeri…
View article: Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum
Theoretical Study of an almost Barrier-Free Water Dissociation on a Platinum (111) Surface Alloyed with Ruthenium and Molybdenum Open
A theoretical study based on density functional theory for H2O dissociation on the metal surface of Pt(111) alloyed simultaneously with Ru and Mo was performed. The determination of the minimum energy path using the climbing image nudged e…
View article: Density Functional Theory-Based Calculation Shed New Light on the Bizarre Addition of Cysteine Thiol to Dopaquinone
Density Functional Theory-Based Calculation Shed New Light on the Bizarre Addition of Cysteine Thiol to Dopaquinone Open
Two types of melanin pigments, brown to black eumelanin and yellow to reddish brown pheomelanin, are biosynthesized through a branched reaction, which is associated with the key intermediate dopaquinone (DQ). In the presence of l-cysteine,…
View article: Dynamical Quantum Filtering via Enhanced Scattering of para-H2 on the Orientationally Anisotropic Potential of SrTiO3(001)
Dynamical Quantum Filtering via Enhanced Scattering of para-H2 on the Orientationally Anisotropic Potential of SrTiO3(001) Open
Quantum dynamics calculation, performed on top of density functional theory (DFT)-based total energy calculations, show dynamical quantum filtering via enhanced scattering of para -H 2 on SrTiO 3 (001). We attribute this to the strongly or…
View article: The effects of charge density distributions of metal ions on single water molecule dissociation of [M(H<sub>2</sub>O)<sub>6</sub>]<sup>3+</sup> systems
The effects of charge density distributions of metal ions on single water molecule dissociation of [M(H<sub>2</sub>O)<sub>6</sub>]<sup>3+</sup> systems Open
Some effects of cationic charge density distribution on single water molecule dissociation of [M(H 2 O) 6 ] 3+ clusters with M=Cr, Mn, Fe, Co, and Ni have been investigated using first-principles study. The molecular structures, molecular …
View article: Adsorption of H on Cs/W(110): Impact of H on the Stability of Cs on the Surface
Adsorption of H on Cs/W(110): Impact of H on the Stability of Cs on the Surface Open
We studied the adsorption of H on Cs/W(110) by performing density functional theory (DFT) based total energy calculations to determine the influence of H on Cs stability on the surface. For reference, we also independently examined the ads…
View article: Optical control of magnetization dynamics in Gd–Fe–Co films with different compositions
Optical control of magnetization dynamics in Gd–Fe–Co films with different compositions Open
Perpendicularly magnetized ferrimagnetic Gd–Fe–Co thin films with different compositions and multilayer arrangements were subjected to femtosecond laser pulses. The pulses triggered different magnetization dynamics in the various thin film…
View article: Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations
Ru-Catalyzed Steam Methane Reforming: Mechanistic Study from First Principles Calculations Open
Elucidating the reaction mechanism of steam methane reforming (SMR) is imperative for the rational design of catalysts for efficient hydrogen production. In this paper, we provide mechanistic insights into SMR on Ru surface using first pri…
View article: Symmetry Breaking-induced Band-splitting in GaAs Thin Film by First-principles Calculations
Symmetry Breaking-induced Band-splitting in GaAs Thin Film by First-principles Calculations Open
We investigated the band-splitting of GaAs thin film by invoking broken inversion symmetry within the bulk region and the lost of 2D symmetry on the surface due to strain in first-principles calculations using density functional theory wit…
View article: Sticking and Desorption of Atomic Hydrogen on the Armchair Edges of Bilayer Graphene
Sticking and Desorption of Atomic Hydrogen on the Armchair Edges of Bilayer Graphene Open
The coupled channel method via the Local Reflection (LORE) matrix is employed to investigate the quantum mechanical behavior of the sticking or adsorption and desorption of hydrogen (H) atom on bilayer graphene via the armchair edge. The s…
View article: A first principle study on the interaction between acetylcholinesterase and acetylcholine, and also rivastigmine in alzheimer's disease case
A first principle study on the interaction between acetylcholinesterase and acetylcholine, and also rivastigmine in alzheimer's disease case Open
The catalytic activity of acetylcholinesterase enzyme (AChE) relates to the symptom progress in Alzheimer's disease. Interaction of AChE with rivastigmine (from the medicine) can reduce its catalytic activity toward acetylcholine to decele…
View article: STUDI AB INITIO GRAFIT BATUBARA SEBAGAI MATERI PENYIMPAN HIDROGEN
STUDI AB INITIO GRAFIT BATUBARA SEBAGAI MATERI PENYIMPAN HIDROGEN Open
Calculation of density functional theory (DFT) is carried out to investigate the adsorption of six molecules of H2 molecules on a graphite planar layer with a doping of alkali metal (Li, Na, and K). We reported that the DFT-GGA method, the…
View article: Interaction of methanol and its dehydrogenation species with Pt-alloy surfaces
Interaction of methanol and its dehydrogenation species with Pt-alloy surfaces Open
Adsorption of sequential single methanol dehydrogenation intermediate species on Pt-, PtRu-, and PtRuMo-surfaces is investigated by using density functional theory (DFT). This work is a part of our efforts in understanding the methanol oxi…
View article: Odd-frequency pairing in topological superconductivity in a one-dimensional magnetic chain
Odd-frequency pairing in topological superconductivity in a one-dimensional magnetic chain Open
A chain of magnetic atoms with non-collinear spin configuration on a\nsuperconductor is a promising new system that can host Majorana Fermions (MFs).\nIn this study, we clarify that in the presence of MFs, an odd-frequency Cooper\npair is …
View article: Hindered rotational physisorption states of H<sub>2</sub> on Ag(111) surfaces
Hindered rotational physisorption states of H<sub>2</sub> on Ag(111) surfaces Open
We clarified the non-negligible potential anisotropy in H2/Ag(111) systems.