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Theoretical Studies of the Ground and Excited Electronic States in Cyclometalated Phenylpyridine Ir(III) Complexes Using Density Functional Theory
Hay, P. Jeffrey
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.02.2002)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (28.02.2002)
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Density functional theory study on the reaction mechanism of Ni.sup.+-catalysed cyclohexane dehydrogenation
Yuan, Yongning, Yuan, Nini, Guo, Tuo, Bai, Hongcun, Xia, Hongqiang, Ren, Yanjiao, Guo, Qingjie
Published in Structural chemistry (01.06.2022)
Published in Structural chemistry (01.06.2022)
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Electric Double Layers with Surface Charge Regulation Using Density Functional Theory
Gillespie, Dirk, Petsev, Dimiter N., van Swol, Frank
Published in Entropy (Basel, Switzerland) (22.01.2020)
Published in Entropy (Basel, Switzerland) (22.01.2020)
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Evolution of Irradiation Defects in W and W-Re Systems: A Density Functional Theory and Rate Theory Study
Xin, Tianyuan, Yang, Yiying, Wang, Yuexia, Wu, Lu, Pan, Rongjian, Xu, Qiu, Wu, Xiaoyong
Published in Metals (Basel ) (01.12.2023)
Published in Metals (Basel ) (01.12.2023)
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Dynamic density functional theory of fluids
Marconi, Umberto Marini Bettolo, Tarazona, Pedro
Published in Journal of physics. Condensed matter (28.02.2000)
Published in Journal of physics. Condensed matter (28.02.2000)
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Improved oxidation of hydrogen off-gas by hydrophobic surface modification: A multiscale density functional theory study
Lian, Cheng, Cai, Cheng, Shen, Xiangjian, Zhao, Shuangliang, Yu, Xinhai, Liu, Honglai
Published in Particuology (01.06.2019)
Published in Particuology (01.06.2019)
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Dynamic density functional theory versus kinetic theory of simple fluids
Marini Bettolo Marconi, Umberto, Melchionna, Simone
Published in Journal of physics. Condensed matter (15.09.2010)
Published in Journal of physics. Condensed matter (15.09.2010)
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Exploring the enhanced performance of Sb 2 S 3 /doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach
El Hachimi, Abdel Ghafour, Guillén‐López, Alfredo, Jaramillo‐Quintero, Oscar A., Rincón, Marina E., Sevilla‐Camacho, Perla Yazmín, Muñiz, Jesús
Published in International journal of quantum chemistry (05.11.2021)
Published in International journal of quantum chemistry (05.11.2021)
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Interaction behavior between bisphenol AP and pepsin: Insights from density functional theory, and spectroscopic and molecular dynamic simulation
Guan, Tianzhu, Li, Ning, Gao, Ya, Zhang, Longfei, Hu, Qin, Li, Huaxiang, Yang, Ming, Xiao, Lixia, Yuan, Lei, Yang, Zhenquan
Published in Quality assurance and safety of crops & food (01.01.2022)
Published in Quality assurance and safety of crops & food (01.01.2022)
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Adsorption of Mn atom on pristine and defected graphene: a density functional theory study
Anithaa, V. S., Shankar, R., Vijayakumar, S.
Published in Journal of molecular modeling (01.04.2017)
Published in Journal of molecular modeling (01.04.2017)
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Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application
Panigrahi, Puspamitra, Desai, Manish, Talari, Murali Krishna, Bae, Hyeonhu, Lee, Hoonkyung, Ahuja, Rajeev, Hussain, Tanveer
Published in International journal of hydrogen energy (08.02.2021)
Published in International journal of hydrogen energy (08.02.2021)
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