„ab initio“

Suchergebnisse

1.000+ Treffer

• Konsequenzen der Triplett‐Aromatizität in 4 n π‐Elektronen‐Annulenen – die Berechnung magnetischer Abschirmungen für offenkettige Moleküle
  Gogonea, Valentin ; Schleyer, Paul v. R. ; Schreiner, Peter R.
• Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study
  Yu, Guangren ; Liu, Xiaomin ; Zhang, Xiaochun ; Chen, Xiaochun ; Liu, Zhiping ; Abdeltawab, Ahmed A.
• ChemInform Abstract: Ab initio Structure Determination of Barium Periodate, Ba 5 I 2 O 12, from Powder XRD Data.
  Kubel, Frank ; Pantazi, Mariana ; Hagemann, Hans
• Increased metallicity of Carbon nanotubes because of incorporation of extended Stone-Wales’ defects: an ab-initio real space approach
  Datta, Sujoy ; Sadhukhan, Banasree ; Chaudhuri, Chhanda Basu ; Chakrabarty, Srabani ; Mookerjee, Abhijit
• ChemInform Abstract: High‐Pressure, High‐Temperature Single‐Crystal Growth, ab initio Electronic Structure Calculations, and Equation of State of ε‐Fe 3 N 1+x.
  Niewa, Rainer ; Rau, Dieter ; Wosylus, Aron ; Meier, Katrin ; Hanfland, Michael ; Wessel, Michael ; Dronskowski, Richard ; Dzivenko, Dmytro A. ; Riedel, Ralf ; Schwarz, Ulrich
• Ab initio study of electronic, magnetic, elastic and optical properties of full Heusler Co2MnSb
  Lashgari, H. ; Abolhassani, M. R. ; Boochani, A. ; Sartipi, E. ; Taghavi-Mendi, R. ; Ghaderi, A.
• Combined X‐Ray Emission Spectroscopy at Phosphorus and Nickel: Detecting Subtle Changes in Catalyst Electronic Structure at High Resolution (Small 37/2025)
  Mathe, Zachary ; DeBeer, Serena
• Engineering of the High‐Power Laser‐Induced Synthesis of Ni‐Based Metal‐Organic Framework: Investigation of its Optical Properties, Computational Methodology, Electrocatalytic Performances, and Glucose‐Sensing Ability (Adv. Mater. Technol. 3/2025)
  Mutlu, Saliha ; Ortaç, Bülend ; Karatutlu, Ali ; Gorkan, Taylan ; Durgun, Engin ; Söyler, Dilek ; Söylemez, Saniye ; Arsu, Nergis ; Savaskan Yılmaz, Sevil
• Oxygen Adsorption, Absorption and Diffusion in FeCrNi Medium Entropy Alloy: An Ab Initio Study
  Khalid, Farhan ; Li, Meifeng ; Liu, Jing ; Zhang, Hao
• Inside Cover: Tuning the Carbon Dioxide Absorption in Amino Acid Ionic Liquids (ChemSusChem 13/2016)
  Firaha, Dzmitry S. ; Kirchner, Barbara
• Inside Cover: Planarized and Twisted Intramolecular Charge Transfer: A Concept for Fluorophores Showing Two Independent Rotations in Excited State (Chem. Eur. J. 39/2017)
  Haberhauer, Gebhard
• Cover Feature: The Multiple Hydrogen‐Bonding Networks of Polyol Ribitol (Chem. Eur. J. 51/2018)
  Peña, Isabel ; Sanz, Maria Eugenia ; Alonso, Elena R. ; Alonso, José L.
• Cover Feature: Reactivity of the Indenyl Radical (C 9 H 7) with Acetylene (C 2 H 2) and Vinylacetylene (C 4 H 4) (ChemPhysChem 11/2019)
  Zhao, Long ; Prendergast, Matthew B. ; Kaiser, Ralf I. ; Xu, Bo ; Lu, Wenchao ; Ablikim, Utuq ; Ahmed, Musahid ; Oleinikov, Artem D. ; Azyazov, Valeriy N. ; Mebel, Alexander M. ; Howlader, A. Hasan ; Wnuk, Stanislaw F.
• Cover Feature: Ab Initio Study of the Stepwise versus Concerted Fragmentation Pathways in Microhydrated Thymine Radical Cations (Chem. Eur. J. 68/2019)
  Semmeq, Abderrahmane ; Monari, Antonio ; Badawi, Michael ; Ouaskit, Said
• Cover Feature: Linear Relationship between 13 C NMR Chemical Shifts and the Bending of sp‐Carbon Chains (Chem. Eur. J. 55/2019)
  Kreuzahler, Mathis ; Adam, Abdulselam ; Haberhauer, Gebhard
• Inside Cover: Simulating Pump–Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time‐Dependent Density Functional Theory (ChemPhysChem 7/2013)
  De Giovannini, Umberto ; Brunetto, Gustavo ; Castro, Alberto ; Walkenhorst, Jessica ; Rubio, Angel
• Front Cover: Experimental and Theoretical Study of the Ultrafast Dynamics of a Ni 2 Dy 2 ‐Compound in DMF After UV/Vis Photoexcitation (ChemistryOpen 5/2022)
  Sold, S. ; Mummaneni, B. C. ; Michenfelder, N. C. ; Peng, Y. ; Powell, Annie K. ; Unterreiner, Andreas-Neil ; Lefkidis, Georgios ; Hübner, W.
• Front Cover: Tuning the Ferrotoroidic Coupling and Magnetic Hysteresis in Double‐Triangle Complexes {Dy 3 M III Dy 3 } via the M III ‐linker (Eur. J. Inorg. Chem. 5/2021)
  Ashtree, Jared M. ; Borilović, Ivana ; Vignesh, Kuduva R. ; Swain, Abinash ; Hamilton, Sarah H. ; Whyatt, Yasmin L. ; Benjamin, Sophie L. ; Phonsri, Wasinee ; Forsyth, Craig M. ; Wernsdorfer, Wolfgang ; Soncini, Alessandro ; Rajaraman, Gopalan ; Langley, Stuart K. ; Murray, Keith S.
• Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water
  Tsuru, Shota ; Sharma, Bikramjit ; Hättig, Christof ; Marx, Dominik
• Nuclear Quantum Effects Have a Significant Impact on UV/Vis Absorption Spectra of Chromophores in Water
  Tsuru, Shota ; Sharma, Bikramjit ; Hättig, Christof ; Marx, Dominik