„Theoretical Computer Science“

Suchergebnisse

10.000+ Treffer

• Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics
  Zhang, Yun ; Huang, Hong ; Liang, Zhiling ; Liu, Houhe ; Yi, Ling ; Zhang, Jinhong ; Zhang, Zhiqiang ; Zhong, Cheng ; Huang, Yugang ; Ye, Guodong
• 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.
• Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study
  Cuny, Jerome ; Korchagina, Kseniia ; Menakbi, Chemseddine ; Mineva, Tzonka
• Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives
  Qi, Y. J. ; Lu, H. N. ; Zhao, Y. M. ; Jin, N. Z.
• The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation
  Bryukhanov, Ilya A. ; Rybakov, Andrey A. ; Larin, Alexander V. ; Trubnikov, Dmitry N. ; Vercauteren, Daniel P.
• Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation
  LoftiKatooli, L. ; Shahsavand, A.
• A theoretical study of the inhibition effect of PAMAM molecule on silica scale
  Chen, Chunyu ; Bai, Ni ; Zhang, Yan ; Jiao, Lina ; Xia, Mingzhu ; Chen, Gang
• Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation
  Hang, Gui-yun ; Yu, Wen-li ; Wang, Tao ; Wang, Jin-tao ; Li, Zhen
• Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules
  Fodil, Rachida ; Sekkal-Rahal, Majda ; Sayede, Adlane
• Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane
  Sohlberg, Karl ; Bazargan, Gloria ; Angelo, Joseph P. ; Lee, Choongkeun
• Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics
  Sui, Mingyue ; Li, Shuangbao ; Pan, Qingqing ; Sun, Guangyan ; Geng, Yun
• DFT study of water adsorption on lignite molecule surface
  Gao, Zhengyang ; Ding, Yi ; Yang, Weijie ; Han, Wentao
• Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets
  Maia, Eduardo Habib Bechelane ; Campos, Vinícius Alves ; Reis Santos, Bianca dos ; Costa, Marina Santos ; Lima, Iann Gabriel ; Greco, Sandro J. ; Ribeiro, Rosy I. M. A. ; Munayer, Felipe M. ; Silva, Alisson Marques da ; Taranto, Alex Gutterres
• Docking and molecular dynamics studies on triclosan derivatives binding to FabI
  Yang, Xuyun ; Lu, Junrui ; Ying, Ming ; Mu, Jiangbei ; Li, Peichun ; Liu, Yue
• A quantum chemistry evaluation of the stereochemical activity of the lone pair in PbII complexes with sequestering ligands
  Moncomble, Aurélien ; Cornard, Jean-Paul ; Meyer, Michel
• Methylenecyclopropene: local vision of the first 1B2 excited state
  Racine, Julien ; Touadjine, Mohamed Abdelhak ; Rahmouni, Ali ; Humbel, Stéphane
• Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study
  Wang, Fang ; Cao, Yuehan ; Wei, Shiqian ; Zhou, Ying
• Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study
  Meng, Qingxi ; Wang, Fen
• Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure–property relationship analysis
  Watkins, Marquita ; Sizochenko, Natalia ; Moore, Quentarius ; Golebiowski, Marek ; Leszczyńska, Danuta ; Leszczynski, Jerzy
• Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative
  Oliveira, S. S. ; Santin, L. G. ; Almeida, L. R. ; Malaspina, L. A. ; Lariucci, C. ; Silva, J. F. ; Fernandes, W. B. ; Aquino, G. L. B. ; Gargano, R. ; Camargo, A. J. ; Napolitano, H. B.