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Journal Articles

Mg-MOF-74: A novel material for adsorption and detection of toxic gases

Dipak Adhikari, Ravi Karki, Kapil Adhikari, Nurapati Pantha

AIP Advances 15, 025314 (2025)

https://doi.org/10.1063/5.0249796

Published: February 2025

View article titled, Mg-MOF-74: A novel material for adsorption and detection of toxic gases

Journal Articles

The influence of small molecule adsorption on the spectral characteristics of B₁₂N₁₂ superatoms

Jia Wang, Meiqi Wang, Ming-Xing Song, Bo Wang, Zhengkun Qin

AIP Advances 14, 105102 (2024)

https://doi.org/10.1063/5.0218966

Published: October 2024

View article titled, The influence of small molecule adsorption on the spectral characteristics of B12N12 superatoms

Journal Articles

Density functional theory study of the adsorption and dissociation of OF₂ and O₃ gases on the surface of pristine and Al, Ti and Cr doped graphene

Abu Talha, Fatin Hasnat Shihab, Mohammad Tanvir Ahmed, Abdullah Al Roman, Zannatul Kowser, Debashis Roy

AIP Advances 14, 075008 (2024)

https://doi.org/10.1063/5.0214735

Published: July 2024

View article titled, Density functional theory study of the adsorption and dissociation of OF2 and O3 gases on the surface of pristine and Al, Ti and Cr doped graphene

Journal Articles

Identification of the optimal site for oxygen adsorption in chemisorbed and oxidized states on pseudomorphic Fe/Ru(0001) surface: A density functional theory computational investigation

Dhiman Banik

AIP Advances 14, 035334 (2024)

https://doi.org/10.1063/5.0174876

Published: March 2024

View article titled, Identification of the optimal site for oxygen adsorption in chemisorbed and oxidized states on pseudomorphic Fe/Ru(0001) surface: A density functional theory computational investigation

Includes: Supplementary data

Journal Articles

Efficiency and synergy of MnO₂@LDO for arsenic and fluoride simultaneous sorption from water

Xingtian Wang, Junfeng Zhu, Wenbing Liu, Wei Li, Hu Wang

AIP Advances 14, 035024 (2024)

https://doi.org/10.1063/5.0191593

Published: March 2024

View article titled, Efficiency and synergy of MnO2@LDO for arsenic and fluoride simultaneous sorption from water

Journal Articles

A theoretical study of hybrid hydrogen adsorption: Mg nanoparticle-inserted Mg-MOF-74

Xingyu Zhou (周星宇), Yu-Jun Zhao (赵宇军)

AIP Advances 14, 025247 (2024)

https://doi.org/10.1063/5.0193231

Published: February 2024

View article titled, A theoretical study of hybrid hydrogen adsorption: Mg nanoparticle-inserted Mg-MOF-74

Journal Articles

Adsorption study of SF₆ molecules on Pt-doped two-dimensional material Ti₃C₂T_x Mxene

Xiangyu Wang (王相宇), Fuping Zeng (曾福平), Hao Qiu (邱浩), Xinnuo Guo (郭欣诺), Qiang Yao (姚强), Long Li (李龙), Ju Tang (唐炬)

AIP Advances 13, 085217 (2023)

https://doi.org/10.1063/5.0157302

Published: August 2023

View article titled, Adsorption study of SF6 molecules on Pt-doped two-dimensional material Ti3C2Tx Mxene

Journal Articles

Adsorption of DNA nucleobases on single-layer Ti₃C₂ MXene and graphene: vdW-corrected DFT and NEGF studies

Benjamin O. Tayo, Michael A. Walkup, Serkan Caliskan

AIP Advances 13, 085213 (2023)

https://doi.org/10.1063/5.0160784

Published: August 2023

View article titled, Adsorption of DNA nucleobases on single-layer Ti3C2 MXene and graphene: vdW-corrected DFT and NEGF studies

Journal Articles

CO₂ activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations

Lei Fang, Zexing Cao

AIP Advances 11, 115302 (2021)

https://doi.org/10.1063/5.0067934

Published: November 2021

View article titled, CO2 activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations

Includes: Supplementary data

Journal Articles

First-principles investigation of carbon dioxide adsorption on MN₄ doped graphene

Yuan Cai, Xuan Luo

AIP Advances 10, 125013 (2020)

https://doi.org/10.1063/5.0029724

Published: December 2020

View article titled, First-principles investigation of carbon dioxide adsorption on MN4 doped graphene

Journal Articles

New insights on microscopic interpretation of adsorption isotherms of ionophores (manganese–porphyrin complexes) using statistical physics formalism

Haifa A. Alyousef, Mohamed Ben Yahia, Fatma Aouaini

AIP Advances 10, 065210 (2020)

https://doi.org/10.1063/5.0010970

Published: June 2020

View article titled, New insights on microscopic interpretation of adsorption isotherms of ionophores (manganese–porphyrin complexes) using statistical physics formalism

Journal Articles

Adsorption of gas molecules on a C₃N monolayer and the implications for NO₂ sensors

Zijia Zhao, Yongliang Yong, Song Hu, Caitao Li, Yanmin Kuang

AIP Advances 9, 125308 (2019)

https://doi.org/10.1063/1.5128803

Published: December 2019

View article titled, Adsorption of gas molecules on a C3N monolayer and the implications for NO2 sensors

Journal Articles

First-principles study of Pd-MoSe₂ as sensing material for characteristic SF₆ decomposition components

Hai Qian, Jun Deng, Haibin Zhou, Xu Yang, Wei Chen

AIP Advances 9, 125013 (2019)

https://doi.org/10.1063/1.5128831

Published: December 2019

View article titled, First-principles study of Pd-MoSe2 as sensing material for characteristic SF6 decomposition components

Journal Articles

Adsorption of 5-Fluorouracil on Au(111) and Cu(111) surfaces

Andrew Cassidy, Nataliya Tsud, Sofiia Bercha, Vitaliy Feyer, Kevin C. Prince, Oksana Plekan

AIP Advances 9, 085318 (2019)

https://doi.org/10.1063/1.5108801

Published: August 2019

View article titled, Adsorption of 5-Fluorouracil on Au(111) and Cu(111) surfaces

Journal Articles

Oxygen vacancy induced electronic structure variation in the La_0.2Sr_0.8MnO₃ thin film

Jiali Zhao, Chen Liu, Jinmei Li, Rui Wu, Jiaou Wang, Haijie Qian, Haizhong Guo, Jiankun Li, Kurash Ibrahim

AIP Advances 9, 055208 (2019)

https://doi.org/10.1063/1.5088738

Published: May 2019

View article titled, Oxygen vacancy induced electronic structure variation in the La0.2Sr0.8MnO3 thin film

Journal Articles

Analyze chemisorbed organic/metal interface by combining the two sub-interfaces model and the integer charge transfer model

Ying-Ying Du, Wen-Jie Li, Guang-Hua Chen, De-Qu Lin, Long-Xi Wang, Rui Wu, Jia-Ou Wang, Hai-Jie Qian, Kurash Ibrahim, Hong-Nian Li

AIP Advances 9, 045122 (2019)

https://doi.org/10.1063/1.5086171

Published: April 2019

View article titled, Analyze chemisorbed organic/metal interface by combining the two sub-interfaces model and the integer charge transfer model

Journal Articles

Operando study of Pd(100) surface during CO oxidation using ambient pressure x-ray photoemission spectroscopy

Youngseok Yu, Dongwoo Kim, Hojoon Lim, Geonhwa Kim, Yoobin E. Koh, Daehyun Kim, Kohei Ueda, Satoru Hiwasa, Kazuhiko Mase, Fabrice Bournel, Jean-Jacques Gallet, François Rochet, Ethan J. Crumlin, Philip N. Ross, Jr., Hiroshi Kondoh, Do Young Noh, Bongjin Simon Mun

AIP Advances 9, 015314 (2019)

https://doi.org/10.1063/1.5081066

Published: January 2019

View article titled, Operando study of Pd(100) surface during CO oxidation using ambient pressure x-ray photoemission spectroscopy

Includes: Supplementary data

Journal Articles

Effect of bimodal surface modification of graphyne on enhanced H₂ storage: Density functional theory study

Yongju Kwon, Jeongho Kim, Taeyoon Kim, Hyun Suk Shin, Soonchul Kwon

AIP Advances 8, 115034 (2018)

https://doi.org/10.1063/1.5063895

Published: November 2018

View article titled, Effect of bimodal surface modification of graphyne on enhanced H2 storage: Density functional theory study

Journal Articles

Evolution of structural topology of forming nanocrystalline silicon film by atomic-scale-mechanism-driven model based on realistic network

Yixiong Zhang, Hong Wang, Shaoji Jiang

AIP Advances 8, 095321 (2018)

https://doi.org/10.1063/1.5048674

Published: September 2018

View article titled, Evolution of structural topology of forming nanocrystalline silicon film by atomic-scale-mechanism-driven model based on realistic network

Journal Articles

Effects of physical and chemical adsorption on the electric conductance of carbon nanotube films

Shuhei Inoue, Takuya Kokabu, Yukihiko Matsumura

AIP Advances 8, 015222 (2018)

https://doi.org/10.1063/1.5009494

Published: January 2018

View article titled, Effects of physical and chemical adsorption on the electric conductance of carbon nanotube films

Includes: Supplementary data

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Mg-MOF-74: A novel material for adsorption and detection of toxic gases

The influence of small molecule adsorption on the spectral characteristics of B₁₂N₁₂ superatoms

Density functional theory study of the adsorption and dissociation of OF₂ and O₃ gases on the surface of pristine and Al, Ti and Cr doped graphene

Identification of the optimal site for oxygen adsorption in chemisorbed and oxidized states on pseudomorphic Fe/Ru(0001) surface: A density functional theory computational investigation

Efficiency and synergy of MnO₂@LDO for arsenic and fluoride simultaneous sorption from water

A theoretical study of hybrid hydrogen adsorption: Mg nanoparticle-inserted Mg-MOF-74

Adsorption study of SF₆ molecules on Pt-doped two-dimensional material Ti₃C₂T_x Mxene

Adsorption of DNA nucleobases on single-layer Ti₃C₂ MXene and graphene: vdW-corrected DFT and NEGF studies

CO₂ activation at atomically dispersed Si sites of N-doped graphenes: Insight into distinct electron mechanisms from first-principles calculations

First-principles investigation of carbon dioxide adsorption on MN₄ doped graphene

New insights on microscopic interpretation of adsorption isotherms of ionophores (manganese–porphyrin complexes) using statistical physics formalism

Adsorption of gas molecules on a C₃N monolayer and the implications for NO₂ sensors

First-principles study of Pd-MoSe₂ as sensing material for characteristic SF₆ decomposition components

Adsorption of 5-Fluorouracil on Au(111) and Cu(111) surfaces

Oxygen vacancy induced electronic structure variation in the La_0.2Sr_0.8MnO₃ thin film

Analyze chemisorbed organic/metal interface by combining the two sub-interfaces model and the integer charge transfer model

Operando study of Pd(100) surface during CO oxidation using ambient pressure x-ray photoemission spectroscopy

Effect of bimodal surface modification of graphyne on enhanced H₂ storage: Density functional theory study

Evolution of structural topology of forming nanocrystalline silicon film by atomic-scale-mechanism-driven model based on realistic network

Effects of physical and chemical adsorption on the electric conductance of carbon nanotube films

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