„quantum crystallography“

Suchergebnisse

1.000+ Treffer

• Quantum Chemical Calculations (Ab Initio & DFT), Hirshfeld Surface Analysis, Crystal Structure and Molecular Docking Study of 2-Chloro-4-(4-fluoro-phenyl)-6-isopropyl-pyrimidine-5-carboxylic Acid Methyl Ester
  Gandhi, Sahaj A. ; Patel, Urmila H. ; Modh, Rajesh D. ; Naliyapara, Yogesh ; Patel, Anil S.
• Molecular dynamics simulation and quantum chemical studies on the investigation of aluminum nitride nanotube as phosgene gas sensor
  Shahabi, Mahnaz ; Raissi, Heidar
• Cover Feature: Rational Control of Off‐State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement (ChemPhysChem 19/2022)
  Adam, Virgile ; Hadjidemetriou, Kyprianos ; Jensen, Nickels ; Shoeman, Robert L. ; Woodhouse, Joyce ; Aquila, Andrew ; Banneville, Anne‐Sophie ; Barends, Thomas R. M. ; Bezchastnov, Victor ; Boutet, Sébastien ; Byrdin, Martin ; Cammarata, Marco ; Carbajo, Sergio ; Eleni Christou, Nina ; Coquelle, Nicolas ; De la Mora, Eugenio ; El Khatib, Mariam ; Moreno Chicano, Tadeo ; Bruce Doak, R. ; Fieschi, Franck ; Foucar, Lutz ; Glushonkov, Oleksandr ; Gorel, Alexander ; Grünbein, Marie Luise ; Hilpert, Mario ; Hu
• Front Cover: Validation of X‐ray Wavefunction Refinement (ChemPhysChem 23/2017)
  Woińska, Magdalena ; Jayatilaka, Dylan ; Dittrich, Birger ; Flaig, Ralf ; Luger, Peter ; Woźniak, Krzysztof ; Dominiak, Paulina M. ; Grabowsky, Simon
• Frontispiece: Quantum Crystallography: Current Developments and Future Perspectives
  Genoni, Alessandro ; Bučinský, Lukas ; Claiser, Nicolas ; Contreras‐García, Julia ; Dittrich, Birger ; Dominiak, Paulina M. ; Espinosa, Enrique ; Gatti, Carlo ; Giannozzi, Paolo ; Gillet, Jean‐Michel ; Jayatilaka, Dylan ; Macchi, Piero ; Madsen, Anders Ø. ; Massa, Lou ; Matta, Chérif F. ; Merz, Kenneth M. ; Nakashima, Philip N. H. ; Ott, Holger ; Ryde, Ulf ; Schwarz, Karlheinz ; Sierka, Marek ; Grabowsky, Simon
• Front Cover: Revisiting a Historical Concept by Using Quantum Crystallography: Are Phosphate, Sulfate and Perchlorate Anions Hypervalent? (Chem. Eur. J. 26/2019)
  Fugel, Malte ; Malaspina, Lorraine A. ; Pal, Rumpa ; Thomas, Sajesh P. ; Shi, Ming W. ; Spackman, Mark A. ; Sugimoto, Kunihisa ; Grabowsky, Simon
• Rational Control of Off‐State Heterogeneity in a Photoswitchable Fluorescent Protein Provides Switching Contrast Enhancement **
  Adam, Virgile ; Hadjidemetriou, Kyprianos ; Jensen, Nickels ; Shoeman, Robert L. ; Woodhouse, Joyce ; Aquila, Andrew ; Banneville, Anne‐Sophie ; Barends, Thomas R. M. ; Bezchastnov, Victor ; Boutet, Sébastien ; Byrdin, Martin ; Cammarata, Marco ; Carbajo, Sergio ; Eleni Christou, Nina ; Coquelle, Nicolas ; De la Mora, Eugenio ; El Khatib, Mariam ; Moreno Chicano, Tadeo ; Bruce Doak, R. ; Fieschi, Franck ; Foucar, Lutz ; Glushonkov, Oleksandr ; Gorel, Alexander ; Grünbein, Marie Luise ; Hilpert, Mario ; Hu
• A New Potent Inhibitor of Glycogen Phosphorylase Reveals the Basicity of the Catalytic Site
  Mamais, Michael ; Degli Esposti, Alessandra ; Kouloumoundra, Virginia ; Gustavsson, Thomas ; Monti, Filippo ; Venturini, Alessandro ; Chrysina, Evangelia D. ; Markovitsi, Dimitra ; Gimisis, Thanasis
• X‐ray Constrained Spin‐Coupled Wavefunction: a New Tool to Extract Chemical Information from X‐ray Diffraction Data
  Genoni, Alessandro ; Franchini, Davide ; Pieraccini, Stefano ; Sironi, Maurizio
• Chemical Bonding in Polarised Push–Pull Ethylenes
  Yanai, Hikaru ; Suzuki, Takumi ; Kleemiss, Florian ; Fukaya, Haruhiko ; Dobashi, Yasuo ; Malaspina, Lorraine A. ; Grabowsky, Simon ; Matsumoto, Takashi
• Chérif F. Matta, Lulu Huang, Lou Massa, Quantum crystallography – Walter de Gruyter GmbH, Berlin, Boston, 2023, pp xviii + 197. ISBN 978–3-11–056566-9
  Hargittai, Istvan
• Reversing the Bond Length Alternation Order in Conjugated Polyenes by Substituent Effects
  Yanai, Hikaru ; Terajima, Yoshihiko ; Kleemiss, Florian ; Grabowsky, Simon ; Matsumoto, Takashi
• Comparison of the quantum efficiency and the responsivity of the single-walled carbon nanotube photodetector with different electrode metals
  Mahmoudi, A. ; Troudi, M. ; Bondavalli, Paolo ; Sghaier, N.
• The molecular structure of tris-2,2,6,6-tetramethyl-heptane-3,5-dione aluminium: gas-phase electron diffraction, quantum chemical calculations and X-ray crystallography
  Belova, N. V. ; Dalhus, B. ; Girichev, G. V. ; Giricheva, N. I. ; Haaland, A. ; Kuzmima, N. P. ; Zhukova, T. A.
• A zigzag path through quantum crystallography
  Massa, Lou
• Modulated photophysics and photodynamics of ESIPT active molecule 1-(1H-benzo[d]imidazol-2-yl)naphthalen-2-ol inside cucurbit[7]uril nanocavity: a spectroscopic and quantum chemical approach
  Das, Akash ; Pramanik, Anup ; Guchhait, Nikhil
• Quantum mechanical calculation of 23Na NMR shieldings in silicates and aluminosilicates
  Tossell, J. A.
• Quantum chemical calculations based on ONIOM and the DFT methods in the inclusion complex: doxycycline/2-O-Me-β-cyclodextrin
  Benghodbane, Soraya ; Khatmi, Djameleddine
• Quantum-thermodynamic treatment of intrinsic anharmonicity; Wallace’s theorem revisited
  Jacobs, Michel H.G ; Jong, Bernard H.W.S. de
• Quantum-mechanical modeling of minerals at high pressures. The role of the Hamiltonian in a case study: the beryl (Al4Be6Si12O36)
  Prencipe, Mauro ; Nestola, Fabrizio