„Quantum Computer“

Suchergebnisse

10.000+ Treffer

• Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes
  Sojka, Martin ; Nečas, Marek ; Toušek, Jaromir
• Quantum approach to the mechanism of monothiopyrophosphate isomerization
  Paneth, Agata ; Paneth, Piotr
• Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study
  Talib, Shamraiz Hussain ; Hussain, Sajjad ; Muhammad, Shabbir ; Baskaran, Sambath ; Iqbal, Javed ; Ayub, Khurshid
• Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters
  Kanhounnon, Wilfried G. ; Kuevi, Urbain A. ; Kpotin, Gaston A. ; Koudjina, Simplice ; Houngue, Alice Kpota ; Atohoun, Guy Y. S. ; Mensah, Jean-Baptiste ; Badawi, Michael
• A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations
  Rasouli, Sajad ; Moghbeli, Mohammad Reza ; Nikkhah, Sousa Javan
• Why are rhodanines less efficient reagents in Diels–Alder reactions than isorhodanines? A quantum chemical study
  Tejchman, Waldemar ; Michalski, Michal ; Zborowski, Krzysztof K. ; Berski, Slawomir
• Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability
  Goldwaser, Elodie ; Courcy, Benoit de ; Demange, Luc ; Garbay, Christiane ; Raynaud, Françoise ; Hadj-Slimane, Reda ; Piquemal, Jean-Philip ; Gresh, Nohad
• Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds
  Flyagina, Irina S. ; Malkin, Alexander I. ; Dolin, Sergey P.
• Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers
  Grzelak, Izabela ; Orwat, Bartosz ; Kownacki, Ireneusz ; Hoffmann, Marcin
• NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one
  Dubrovay, Zsófia ; Szalay, Péter G.
• Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies … or a hype for materials scientists?
  Deleuze, Michael S. ; Huzak, Matija ; Hajgató, Balázs
• Argo: a data analysis program for quantum chemical calculations
  Semidalas, Emmanouil C. ; Semidalas, Charis E.
• Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study
  Ghoreishi, Reza ; Kia, Majid
• Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg2+ system: molecular dynamics and quantum calculations
  Assis, Letícia C. ; Castro, Alexandre A. de ; Prandi, Ingrid G. ; Mancini, Daiana T. ; Giacoppo, Juliana O. S. de ; Savedra, Ranylson M. L. ; Assis, Tamiris M. de ; Carregal, Juliano B. ; Cunha, Elaine F. F. da ; Ramalho, Teodorico C.
• Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds
  Yesylevskyy, S. ; Cardey, Bruno ; Kraszewski, S. ; Foley, Sarah ; Enescu, Mironel ; Silva, Antônio M. da ; Santos, Hélio F. Dos ; Ramseyer, Christophe
• Three-dimensional representation of the many-body quantum state
  Holland, Peter
• Quantum simulation of nanosized materials: 100 years of mystery is solved
  Tachibana, Akitomo
• Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach
  Ibrahim, Mahmoud A. A. ; Moussa, Nayra A. M. ; Safy, Mohamed E. A.
• Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pK a1 value
  Kuznetsov, Andrey M. ; Masliy, Alexey N. ; Korshin, Gregory V.
• An investigation into possible quantum chaos in the H2 molecule under intense laser fields via Ehrenfest phase space (EPS) trajectories
  Sadhukhan, Mainak ; Deb, B. M.