„Theoretical Computer Science“

Suchergebnisse

10.000+ Treffer

• Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride
  Wang, Quanyu ; Ji, Zhuan ; Han, Bo
• The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study
  Omidi, Masoomeh ; Shamlouei, Hamid Reza ; Noormohammadbeigi, Motahareh
• Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study
  Gorb, Leonid ; Shukla, Manoj K.
• Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene
  Li, Hai-Peng ; Bi, Ze-Tong ; Fu, Wen-Yue ; Xu, Run-Feng ; Zhang, Yi ; Shen, Xiao-Peng ; Li, Ming-Xue ; Tang, Gang ; Han, Kui
• Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein
  Garla, Roobee ; Kaur, Narinder ; Bansal, Mohinder Pal ; Garg, Mohan Lal ; Mohanty, Biraja Prasad
• Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles
  Amador, Davi H. T. ; Sambrano, Julio R. ; Gargano, Ricardo ; Macedo, Luiz Guilherme M. de
• Molecular modeling and infrared and Raman spectroscopy of the crystal structure of the chiral antiparasitic drug Praziquantel
  Borrego-Sánchez, Ana ; Hernández-Laguna, Alfonso ; Sainz-Díaz, C. Ignacio
• Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modeling
  Hęclik, K. ; Szyszkowska, A. ; Trzybiński, D. ; Woźniak, K. ; Klásek, A. ; Zarzyka, I.
• Quantum Monte Carlo with density matrix: potential energy curve derived properties
  Bonfim, Víctor S. ; Borges, Nádia M. ; Martins, João B. L. ; Gargano, Ricardo ; Politi, José Roberto dos S.
• Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries
  Huan, Long ; Xie, Ju ; Chen, Ming ; Diao, Guowang ; Zhao, Rongfang ; Zuo, Tongfei
• A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 protein
  Srinivasan, E. ; Sethumadhavan, Rao ; Rajasekaran, R.
• Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations
  Dubey, Kshatresh Dutta ; Tiwari, Gargi ; Ojha, Rajendra Prasad
• On the accuracy of population analyses based on fitted densities#
  Lande, Aurélien de la ; Clavaguéra, Carine ; Köster, Andreas
• Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al)
  Dundar, Ege ; Chanut, Nicolas ; Formalik, Filip ; Boulet, Pascal ; Llewellyn, Philip L. ; Kuchta, Bogdan
• Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = −Cl, −OH, −OCH3, −NH2, and –NO2)
  Matos Mourão Neto, Isaias de ; Silva, Adilson Luís Pereira ; Tanaka, Auro Atsushi ; Jesus Gomes Varela, Jaldyr de
• Monte Carlo studies of two-dimensional polymer–solvent systems
  Polanowski, Piotr ; Jeszka, Jeremiasz K. ; Sikorski, Andrzej
• When does a functional correctly describe both the structure and the energy of the transition state?
  Su, Neil Qiang ; Pernot, Pascal ; Xu, Xin ; Savin, Andreas
• Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates
  Zhang, Ji-Dong ; Zhang, Li-Li ; Cheng, Xin-Lu
• Charge influence on the first dehydrogenation of methanol by Ptn q (n = 1–3, q = 0, +1, −1): a computational study
  Wang, Qingyun ; Ding, Yihong
• A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands
  Quattrociocchi, Daniel Garcez S. ; Meuser, Marcos Vinicius Monsores ; Ferreira, Glaucio Braga ; M. Carneiro, José Walkimar de ; Stoyanov, Stanislav R. ; Costa, Leonardo Moreira da