„density functional theory“

Suchergebnisse

1.000+ Treffer

• Structural, Electronic, and Impurity‐Doping Effects in Nanoscale Chemistry: Supported Gold Nanoclusters †
  Häkkinen, Hannu ; Abbet, Stéphane ; Sanchez, Antonio ; Heiz, Ulrich ; Landman, Uzi
• Density Function Theory Predicted Carbon Allotropes: Recent Developments
  Kharisov, Boris I. ; Kharissova, Oxana Vasilievna ; González, Lucy T. ; Peña Méndez, Yolanda ; Uflyand, Igor ; Kulkarni., Naveen
• A Highly Selective and Self‐Powered Gas Sensor Via Organic Surface Functionalization of p‐Si/n‐ZnO Diodes
  Hoffmann, Martin W. G. ; Mayrhofer, Leonhard ; Casals, Olga ; Caccamo, Lorenzo ; Hernandez‐Ramirez, Francisco ; Lilienkamp, Gerhard ; Daum, Winfried ; Moseler, Michael ; Waag, Andreas ; Shen, Hao ; Prades, J. Daniel
• Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor
  Ramírez Quiroz, César Omar ; Spyropoulos, George D. ; Salvador, Michael ; Roch, Loïc M. ; Berlinghof, Marvin ; Darío Perea, José ; Forberich, Karen ; Dion‐Bertrand, Laura‐Isabelle ; Schrenker, Nadine J. ; Classen, Andrej ; Gasparini, Nicola ; Chistiakova, Ganna ; Mews, Mathias ; Korte, Lars ; Rech, Bernd ; Li, Ning ; Hauke, Frank ; Spiecker, Erdmann ; Ameri, Tayebeh ; Albrecht, Steve ; Abellán, Gonzalo ; León, Salvador ; Unruh, Tobias ; Hirsch, Andreas ; Aspuru‐Guzik, Alán ; Brabec, Christoph J.
• A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids
  Lin, Jin ; Lü, Renqing ; Wu, Chongchong ; Xiao, Ye ; Liang, Fei ; Famakinwa, Temilola
• Adsorption of Mn atom on pristine and defected graphene: a density functional theory study
  Anithaa, V. S. ; Shankar, R. ; Vijayakumar, S.
• Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride
  Wang, Quanyu ; Ji, Zhuan ; Han, Bo
• Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study
  Gorb, Leonid ; Shukla, Manoj K.
• Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)
  Matos Mourão Neto, Isaias de ; Silva, Adilson Luís Pereira ; Tanaka, Auro Atsushi ; Jesus Gomes Varela, Jaldyr de
• A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands
  Quattrociocchi, Daniel Garcez S. ; Meuser, Marcos Vinicius Monsores ; Ferreira, Glaucio Braga ; M. Carneiro, José Walkimar de ; Stoyanov, Stanislav R. ; Costa, Leonardo Moreira da
• Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters
  Prakash, M. ; Subramanian, V.
• Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory
  Huang, Ying ; Rong, Chunying ; Zhang, Ruiqin ; Liu, Shubin
• Density functional theory for molecular and periodic systems in TURBOMOLE: theory, implementation, and applications
  Sharma, Manas ; Franzke, Yannick Joel ; Holzer, Christof ; Pauly, Fabian ; Sierka, Marek 2025 Universität Augsburg
• (Ge 8 {N (SiMe 3) 2 } 6): A Ligand‐Stabilized Ge Cluster Compound with Formally Zero‐Valent Ge Atoms †
  Schnepf, Andreas ; Köppe, Ralf
• Conformational, IR, NMR, and EPR analysis of ifosfamide by density functional theory calculation
  Osmanoğlu, Yunus Emre ; Tokatlı, Ahmet ; Sütçü, Kerem ; Osmanoğlu, Şemsettin ; Ucun, Fatih
• Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study
  Reinhardt, Clorice R. ; Jaglinski, Tanner C. ; Kastenschmidt, Ashly M. ; Song, Eun H. ; Gross, Adam K. ; Krause, Alyssa J. ; Gollmar, Jonathan M. ; Meise, Kristin J. ; Stenerson, Zachary S. ; Weibel, Tyler J. ; Dison, Andrew ; Finnegan, Mackenzie R. ; Griesi, Daniel S. ; Heltne, Michael D. ; Hughes, Tom G. ; Hunt, Connor D. ; Jansen, Kayla A. ; Xiong, Adam H. ; Hati, Sanchita ; Bhattacharyya, Sudeep
• A Pair of Cobalt(III/IV) Terminal Imido Complexes
  Mao, Weiqing ; Fehn, Dominik ; Heinemann, Frank W. ; Scheurer, Andreas ; Munz, Dominik ; Meyer, Karsten
• Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg12O12nanocage: a density functional theory study
  Mohammadi Hesari, Asghar ; Shamlouei, Hamid Reza ; Raoof Toosi, Ali
• Density functional theory study of direct and indirect photodegradation mechanisms of sulfameter
  Shah, Shaheen ; Hao, Ce
• Density functional theory study of the regio‐ and stereoselectivity of 1,3-dipolar cycloaddition reactions between 2-ethylthio-4-phenyl-1-azetin and some substituted nitrile oxides
  Khojastehnezhad, Amir ; Eshghi, Hossein ; Moeinpour, Farid ; Bakavoli, Mehdi ; Izadyar, Mohammad ; Tajabadi, Javad