An Artificial Intelligence Approach for Modeling and Prediction of Water Diffusion Inside a Carbon Nanotube

por Ahadian, Samad, Kawazoe, Yoshiyuki
Publicado 2009

Clusters and nanomaterials: theory and experiment

por Kawazoe, Yoshiyuki, Kondow, Tamotsu, Ohno, Kaoru
Publicado 2002

Computational materials science: from ab initio to Monte Carlo methods

por Ohno, Kaoru, Esfarjani, Keivan, Kawazoe, Yoshiyuki
Publicado 1999

New Carbon Allotropes with Helical Chains of Complementary Chirality Connected by Ethene-type π-Conjugation

por Wang, Jian-Tao, Chen, Changfeng, Kawazoe, Yoshiyuki
Publicado 2013

A New Silicon Phase with Direct Band Gap and Novel Optoelectronic Properties

por Guo, Yaguang, Wang, Qian, Kawazoe, Yoshiyuki, Jena, Puru
Publicado 2015

Probing the Structure, Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe, Cu, Co, Ni and Zn) by Density Functional Theory

por Venkataramanan, Natarajan Sathiyamoorthy, Sahara, Ryoji, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Publicado 2009

A New Carbon Allotrope with Six-Fold Helical Chains in all-sp(2) Bonding Networks

por Wang, Jian-Tao, Chen, Changfeng, Wang, Enge, Kawazoe, Yoshiyuki
Publicado 2014

Hidden electronic rule in the “cluster-plus-glue-atom” model

por Du, Jinglian, Dong, Chuang, Melnik, Roderick, Kawazoe, Yoshiyuki, Wen, Bin
Publicado 2016

Three-Dimensional Carbon Allotropes Comprising Phenyl Rings and Acetylenic Chains in sp+sp(2) Hybrid Networks

por Wang, Jian-Tao, Chen, Changfeng, Li, Han-Dong, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki
Publicado 2016

Creation of Mo/Tc@C(60) and Au@C(60) and molecular-dynamics simulations

por Ohtsuki, Tsutomu, Manjanath, Aaditya, Ohno, Kaoru, Inagaki, Makoto, Sekimoto, Shun, Kawazoe, Yoshiyuki
Publicado 2021

Induced Magnetism of the MoS(2) Monolayer during the Transition Metal (Fe/Ni) Bombardment Process: A Nonadiabatic Ab Initio Collision Dynamics Investigation

por Ho, Thi H., Hoang, Hieu T., Dong, Hieu C., Kawazoe, Yoshiyuki, Le, Hung M.
Publicado 2020

The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations

por Dang, Diem Thi-Xuan, Dong, Hieu Cao, Kawazoe, Yoshiyuki, Kuo, Jer-Lai, Nguyen-Manh, Duc
Publicado 2020

Electron delocalization in single-layer phthalocyanine-based covalent organic frameworks: a first principle study

por Pham, Hung Q., Le, Dong Q., Pham-Tran, Nguyen-Nguyen, Kawazoe, Yoshiyuki, Nguyen-Manh, Duc
Publicado 2019

Monitoring Mechanical, Electronic, and Catalytic Trends in a Titanium Metal Organic Framework Under the Influence of Guest-Molecule Encapsulation Using Density Functional Theory

por Dong, Hieu C., Nguyen, Ha L., Le, Hung M., Thoai, Nam, Kawazoe, Yoshiyuki, Nguyen-Manh, Duc
Publicado 2018

Single adatom dynamics at monatomic steps of free-standing few-layer reduced graphene

por Chang, Haixin, Saito, Mitsuhiro, Nagai, Takuro, Liang, Yunye, Kawazoe, Yoshiyuki, Wang, Zhongchang, Wu, Hongkai, Kimoto, Koji, Ikuhara, Yuichi
Publicado 2014

The nano-structural inhomogeneity of dynamic hydrogen bond network of TIP4P/2005 water

por Belosludov, Vladimir, Gets, Kirill, Zhdanov, Ravil, Malinovsky, Valery, Bozhko, Yulia, Belosludov, Rodion, Surovtsev, Nikolay, Subbotin, Oleg, Kawazoe, Yoshiyuki
Publicado 2020

Effect of axial molecules and linker length on CO(2) adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study

por Dang, Diem Thi-Xuan, Hoang, Hieu Trung, Doan, Tan Le Hoang, Thoai, Nam, Kawazoe, Yoshiyuki, Nguyen-Manh, Duc
Publicado 2021

Influence of N(2) on Formation Conditions and Guest Distribution of Mixed CO(2) + CH(4) Gas Hydrates

por Belosludov, Vladimir R., Bozhko, Yulia Yu., Subbotin, Oleg S., Belosludov, Rodion V., Zhdanov, Ravil K., Gets, Kirill V., Kawazoe, Yoshiyuki
Publicado 2018

Molecular Dynamics Study of Clathrate-like Ordering of Water in Supersaturated Methane Solution at Low Pressure

por Belosludov, Rodion V., Gets, Kirill V., Zhdanov, Ravil K., Bozhko, Yulia Y., Belosludov, Vladimir R., Chen, Li-Jen, Kawazoe, Yoshiyuki
Publicado 2023

Dirac cone move and bandgap on/off switching of graphene superlattice

por Jia, Tian-Tian, Zheng, Meng-Meng, Fan, Xin-Yu, Su, Yan, Li, Shu-Juan, Liu, Hai-Ying, Chen, Gang, Kawazoe, Yoshiyuki
Publicado 2016