Scholarworks@UNIST

UNIST Library

Browsing by Keyword : DFT

All A B C D E F G H I J K L M N O P Q R S T U V W X Y Z

가 나 다 라 마 바 사 아 자 차 카 타 파 하

Sort by: In order: Results/Page Etal:

Showing results 1 to 26 of 26

A comprehensive study of piezomagnetic response in CrPS4 monolayer: mechanical, electronic properties and magnetic ordering under strains File

Joe, Minwoong , Lee, Hosik , Alyoruk, M. Menderes , Lee, Jinhwan , Kim, Sung Youb , Lee, Changgu , Lee, Jun Hee

Article Issue Date2017-10 View30

A density functional theory (DFT) study of CO2 adsorption on Mg-rich minerals by enhanced charge distribution File

Kwon, Soonchul , Choi, Ji Il , Lee, Seung Geol , Jang, Seung Soon

Article Issue Date2014-12 View24

An oxygen reduction catalytic process through superoxo adsorption states on n-type doped h-BN: A first-principles study File

Shin, Dongbin , Thapa, Ranjit , Park, Noejung

Article Issue Date2015-06 View48

Boosted molecular mobility during common chemical reactions File

Wang, Huan , Park, Myeonggon , Dong, Ruoyu , Kim, Junyoung , Cho, Yoon-Kyoung , Tlusty, Tsvi , Granick, Steve

Article Issue Date2020-07 View51

Boosting the electrocatalytic performance of CuCo2S4 via surface-state engineering for ampere current water electrolysis applications File

Ahmed, Abu Talha Aqueel , Seol, Jae Hun , Seok, Jun Ho , Jana, Atanu , Meena, Abhishek , Cho, Sangeun , Sree, Vijaya Gopalan , Park, Youngsin , Lee, Sang Uck , Im, Hyunsik

Article Issue Date2025-01 View23

Critical role of (100) facets on Γ-Al2O3 for ethanol dehydration: Combined efforts of morphology-controlled synthesis and TEM study File

Lee, Jaekyoung , Jang, Eun Jeong , Jeong, Hu Young , Kwak, Ja Hun

Article Issue Date2018-04 View35

Decomposition mechanisms of self-polishing copolymers for antifouling coating materials through first-principles approach File

Kwon, Sung Hyun , Lee, Inwon , Park, Hyun , Lee, Seung Geol

Article Issue Date2020-01 View26

Density Functional Theory (DFT) Calculations for Oxygen Reduction Reaction Mechanisms on Metal-, Nitrogen- co-doped Graphene (M-N2-G (M = Ti, Cu, Mo, Nb and Ru)) Electrocatalysts File

Bhatt, Mahesh Datt , Lee, Geunsik , Lee, Jae Sung

Article Issue Date2017-02 View14

DFT-study supported synergistic electrochemical supercapacitor performance of Bi2MoS6 nanosheets File

Narwade, Sandesh H. , Shinde, Nanasaheb M. , Ghule, Balaji G. , Jang, Ji-Hyun , Mane, Rajaram S.

Article Issue Date2023-04 View34

Electrocatalytic property of water oxidation reaction depends on charging state of intermediates on Ag-M (M = Fe, co, Ni, Cu) in alkaline media File

Bhatt, Mahesh Datt , Lee, Geunsik , Lee, Jae Sung , Lee, Jin Yong

Article Issue Date2019-03 View38

Gaseous CO2 Coupling with N-Containing Intermediates for Key C-N Bond Formation during Urea Production from Coelectrolysis over Cu File

Yang, Guo-Lin , Hsieh, Chi -Tien , Ho, Yeu-Shiuan , Kuo, Tung-Chun , Kwon, Youngkook , Lu, Qi , Cheng, Mu-Jeng

Article Issue Date2022-09 View41

Ir and NHC Dual Chiral Synergetic Catalysis: Mechanism and Stereoselectivity in gamma-Butyrolactone Formation File

Bhaskararao, Bangaru , Rotella, Madeline E. , Kim, Dong Yeon , Kee, Jung-Min , Kim, Kwang Soo , Kozlowski, Marisa C.

Article Issue Date2022-08 View45

Magnetic, elastic and optical properties of zinc peroxide (ZnO2): First principles study File

Thapa, Ranjit , Ghosh, Saurabh , Sinthika, S. , Kumar, E. Mathan , Park, Noejung

Article Issue Date2015-01 View41

Multilayer graphene sunk growth on Cu(111) surface File

Dai, Xinyue , Mitchell, Izaac , Kim, Sungkyun , An, Hao , Ding, Feng

Article Issue Date2022-10 View44

Oxidizing methanol at cubic-hexagonal junction of NiO-ZnO at low onset potential File

Khanam, Salma A. , Sarmah, Kangkan , Guha, Ankur Kanti , Lee, Seonghwan , Park, Young-Bin , Saikia, Lakshi , Saikia, Sayanika , Saha, Rafikul Ali , Bania, Kusum K.

Article Issue Date2024-09 View38

Pymatgen 패키지를 이용한 구조 생성 및 제일원리계산에의 적용 File

이대형 , 서동화

Article Issue Date2022-11 View37

Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs File

Filatov, Michael , Liu, Fang , Kim, Kwang S. , Martínez, Todd J.

Article Issue Date2016-12 View24

Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study File

Sen, D. , Thapa, R. , Chattopadhyay, K. K.

Article Issue Date2013-03 View111

Stable-AA-Stacked Pt Nanoclusters Supported on Graphene/Ru (0001) and the Selective Catalysis: A Theoretical Study File

Yi, Ding , Zhao, Wen , Ding, Feng

Article Issue Date2019-02 View16

Synergetic Effect of Calcium Doping on Catalytic Activity of Manganese Ferrite: DFT Study and Oxidation of Hydrocarbon File File

Iqbal, Zahoor , Sadiq, Saima , Sadiq, Muhammad , Ali, Muhammad , Saeed, Khalid , Rehman, Najeeb Ur , Ilyas, Mohammad , Ullah, Saif , Jan, Saeed Ullah , Ahmad, Iftikhar , et al

Article Issue Date2020-04 View24

Synthesis, spectroscopic characterisation, DFT insight, and molecular docking studies of a coumarin derivative 3-acetyl-2-oxo-2H-chromene-6-carbohydrazide File

Hasan, Md. Sajid , Liton, Muhammad Abul Kashem , Akter, Shathee

Article Issue Date2024-01 View20

Synthesis, spectroscopic characterization, molecular docking and theoretical studies (DFT) of N-(4-aminophenylsulfonyl)-2-(4-isobutylphenyl) propanamide having potential enzyme inhibition applications File

Asghar, Amina , Yousuf, Muhammad , Mubeen, Hifsa , Nazir, Rabia , Haruna, Kabiru , Onawole, Abdulmujeeb T. , Rasheed, Lubna

Article Issue Date2019-06 View19

Synthesis, spectroscopic characterization, single crystal XRD, Hirshfeld Surface analysis and theoretical studies (DFT) of 4-adamantyl-(2-(substitutedbenzylidene)hydrazinyl)thiazoles File

Iqbal, Yasir , Haroon, Muhammad , Akhtar, Tashfeen , Ashfaq, Muhammad , Tahir, Muhammad Nawaz , Rasheed, Lubna , Yousuf, Muhammad , Zia, Muhammad Abid

Article Issue Date2022-11 View25

Thermodynamic inhibition effects of an ionic liquid (choline chloride), a naturally derived substance (urea), and their mixture (deep eutectic solvent) on CH4 hydrates File

Lee, Dongyoung , Go, Woojin , Oh, Jungmin , Lee, Joonseop , Jo, Insol , Kim, Ki-Sub , Seo, Yongwon

Article Issue Date2020-11 View24

Tomography and High-Resolution Electron Microscopy Study of Surfaces and Porosity in a Plate-like gamma-Al2O3 File

Kovarik, Libor , Genc, Arda , Wang, Chongmin , Qiu, Annie , Peden, Charles H. F. , Szanyi, Janos , Kwak, Jahun

Article Issue Date2013-01 View34

제일원리 계산을 활용한 전기화학 촉매 연구 File

김동연

Article Issue Date2021-11 View19

RSS 1.0 RSS 2.0

UNIST | Library

Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr

ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.