„ab initio calculations“

Suchergebnisse

1.000+ Treffer

• 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
• 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
• 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
• The Mechanism for Hydrogen Abstraction by n,π* Excited Singlet States: Evidence for Thermal Activation and Deactivation through a Conical Intersection
  Nau, Werner ; Greiner, Gerhard ; Wall, Julia ; Rau, Hermann ; Olivucci, Massimo ; Robb, Michael A.
• Formation and Structures of New Metallo‐ and Metallapolysulfanes, (MS y) + (y = 2−16) †
  Dance, Ian ; Fisher, Keith ; Willett, Gary
• Absolute Configuration of Bromochlorofluoromethane from Experimental and Ab Initio Theoretical Vibrational Raman Optical Activity †
  Crassous, Jeanne ; Hecht, Lutz ; Polavarapu, Prasad L. ; Collet, André ; Barron, Laurence D.
• Diborylcarbenes as Reactive Intermediates in Double 1,2‐Rearrangements with Low Activation Enthalpies † ‡
  Menzel, Matthias ; Winkler, Heinz Jürgen ; Ablelom, Tesfay ; Steiner, Dirk ; Fau, Stefan ; Frenking, Gernot ; Massa, Werner ; Berndt, Armin
• N‐Confused Porphyrins and Singlet Carbenes: Is There a Connection? †
  Ghosh, Abhik
• Electronic Structure of Non‐Heme High‐Valent Oxoiron Complexes with the Unprecedented (Fe 2 (μ O) 2) 3+ Core †
  Ghosh, Abhik ; Almlöf, Jan ; Que, Lawrence
• A Stable Methyl Phosphane Oxide/Lithium Amide Complex: a Structural and MO Calculational Investigation of the Mechanism of Proton Abstraction by Alkali Metal Reagents †
  Davidson, Matthew G. ; Davies, Robert P. ; Mitchell, Helen J. ; Oakley, Rachel M. ; Raithby, Paul R. ; Snaith, Ronald ; Warren, Stuart ; Armstrongh, David R.