Digital Library[ Search Result ]
Search : "[ keyword: DFT ]" (43)
Interpretation of STM Images for Molecular Axis Orientations of Individual C60 Fullerenes
Youngsun Suh Changhoon Lee Han Su Hwang Geun C Hoang Kee H Lee
Vol. 63, No. 5, pp. 323-326, Oct. 2019
10.5012/jkcs.2019.63.5.323
Vol. 63, No. 5, pp. 323-326, Oct. 2019

Theoretical Study for Thermally Activated Delayed Fluorescence (TADF) Property in Organic Light-Emitting Diode (OLED) Candidates
Hyun il Seo Hyeon Jin Jeong Byung Jin Yoon Seung Joon Kim
Vol. 63, No. 3, pp. 151-159, Jun. 2019
10.5012/jkcs.2019.63.3.151
Vol. 63, No. 3, pp. 151-159, Jun. 2019

Reaction and Theoretical Study of the Coordination of an N2O-Donor Amino Alcoholic Ligand Toward Group 12 Metals Mixtures
Zahra Mardani Keyvan Moeini Reza Kazemshoar Duzduzani
Vol. 63, No. 3, pp. 160-165, Jun. 2019
10.5012/jkcs.2019.63.3.160
Vol. 63, No. 3, pp. 160-165, Jun. 2019

A Comparison of the Density Functional Theory Based Methodologies for the Triplet Excited State of π-Conjugated Molecules: Time-Dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff Approximation (TDA-DFT), and Spin-Unrestricted DFT (UDFT)
Photo-Control of Adsorption of Dye Metal Complexes Incorporating Chiral Schiff Base Ligands Containing Azo-Groups on TiO2
Shinnosuke Tanaka Hiroki Sato Yota Ishida Yanyang Deng Tomoyuki Haraguchi
Takashiro Akitsu Mutsumi Sugiyama Michikazu Hara Dohyun Moon
Vol. 62, No. 4, pp. 328-332, Aug. 2018
10.5012/jkcs.2018.62.4.328
Takashiro Akitsu Mutsumi Sugiyama Michikazu Hara Dohyun Moon
Vol. 62, No. 4, pp. 328-332, Aug. 2018

Theoretical Investigation for the Structures and Binding Energies of H2O3 and Water (H2O) Clusters
Hyun il Seo Jong Min Kim Hui Sung Song Seung Joon Kim
Vol. 61, No. 6, pp. 328-338, Dec. 2017
10.5012/jkcs.2017.61.6.328
Vol. 61, No. 6, pp. 328-338, Dec. 2017

Theoretical Investigation for the Adsorption of Various Gases (COx, NOx, SOx) on the BN and AlN Sheets
Sung Hyun Kim Baek Jin Kim Chang Ho Shin Seung Joon Kim
Vol. 61, No. 1, pp. 16-24, Feb. 2017
10.5012/jkcs.2017.61.1.16
Vol. 61, No. 1, pp. 16-24, Feb. 2017

Theoretical Study on the High Energetic Properties of HMX/LLM-116 Cocrystals
Sung Hyun Kim Yoo Mi Ko Chang Ho Shin Seung Joon Kim
Vol. 60, No. 1, pp. 9-15, Feb. 2016
10.5012/jkcs.2016.60.1.9
Vol. 60, No. 1, pp. 9-15, Feb. 2016

Quantum Chemical Studies of Some Sulphanilamide Schiff Bases Inhibitor Activity Using QSAR Methods
Elham Baher Naser Darzi Ali Morsali Safar Ali Beyramabadi
Vol. 59, No. 6, pp. 483-487, Dec. 2015
10.5012/jkcs.2015.59.6.483
Vol. 59, No. 6, pp. 483-487, Dec. 2015
