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Accurate magnetic exchange couplings in transition-metal complexes from constrained density-functional theory
Rudra, Indranil, Wu, Qin, Van Voorhis, Troy
Published in The Journal of chemical physics (14.01.2006)
Published in The Journal of chemical physics (14.01.2006)
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A classical density functional theory model for fragility in the hard-sphere limit
Mondal, Arijit, Das, Shankar P
Published in Progress of theoretical and experimental physics (01.07.2020)
Published in Progress of theoretical and experimental physics (01.07.2020)
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Density Functional Theory Study on the Adsorption of H2S and Other Claus Process Tail Gas Components on Copper- and Silver-Exchanged Y Zeolites
Sung, Chun-Yi, Al Hashimi, Saleh, McCormick, Alon, Tsapatsis, Michael, Cococcioni, Matteo
Published in Journal of physical chemistry. C (09.02.2012)
Published in Journal of physical chemistry. C (09.02.2012)
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Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials
Schmidt, Jonathan, Hoffmann, Noah, Wang, Hai‐Chen, Borlido, Pedro, Carriço, Pedro J. M. A., Cerqueira, Tiago F. T., Botti, Silvana, Marques, Miguel A. L.
Published in Advanced materials (Weinheim) (01.06.2023)
Published in Advanced materials (Weinheim) (01.06.2023)
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Atomic Layer Deposition of Ruthenium on a Titanium Nitride Surface: A Density Functional Theory Study
Phung, Quan Manh, Vancoillie, Steven, Pourtois, Geoffrey, Swerts, Johan, Pierloot, Kristine, Delabie, Annelies
Published in Journal of physical chemistry. C (26.09.2013)
Published in Journal of physical chemistry. C (26.09.2013)
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Sequence and conformation effects on ionization potential and charge distribution of homo-nucleobase stacks using M06-2X hybrid density functional theory calculations
Rooman, Marianne, Wintjens, René
Published in Journal of biomolecular structure & dynamics (03.04.2014)
Published in Journal of biomolecular structure & dynamics (03.04.2014)
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Lecithin Capping Ligands Enable Ultrastable Perovskite-Phase CsPbI3 Quantum Dots for Rec. 2020 Bright-Red Light-Emitting Diodes
Mir, Wasim J., Alamoudi, Ahmed, Yin, Jun, Yorov, Khursand E., Maity, Partha, Naphade, Rounak, Shao, Bingyao, Wang, Jiayi, Lintangpradipto, Muhammad Naufal, Nematulloev, Saidkhodzha, Emwas, Abdul-Hamid, Genovese, Alessandro, Mohammed, Omar F., Bakr, Osman M.
Published in Journal of the American Chemical Society (27.07.2022)
Published in Journal of the American Chemical Society (27.07.2022)
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Atomistic Insights into Nitrogen-Cycle Electrochemistry: A Combined DFT and Kinetic Monte Carlo Analysis of NO Electrochemical Reduction on Pt(100)
Chun, Hee-Joon, Apaja, Vesa, Clayborne, Andre, Honkala, Karoliina, Greeley, Jeffrey
Published in ACS catalysis (02.06.2017)
Published in ACS catalysis (02.06.2017)
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