TURBOMOLE 化學計算軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

TURBOMOLE 化學計算軟體

TURBOMOLE  化學計算軟體

  • TURBOMOLE 化學計算軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    Turbomole被認為是進行HF,DFT,MP2計算最快最穩定的代碼之一。它的特色不是在於新方法和新功能,而在於解決如何用盡量短的時間和 盡量少的內存需求,快速、穩定地處理工業應用型的分子。特別是它獨有的RI-DFT方法,據稱可以較其它大多數DFT程序節省10倍的CPU時間,因此非 常適合於大分子計算或中等分子的重複性計算(如幾何優化)
  • 價格

TURBOMOLE  化學計算軟體

Turbomole被認為是進行HF,DFT,MP2計算最快最穩定的代碼之一。它的特色不是在於新方法和新功能,而在於解決如何用盡量短的時間和 盡量少的內存需求,快速、穩定地處理工業應用型的分子。特別是它獨有的RI-DFT方法,據稱可以較其它大多數DFT程序節省10倍的CPU時間,因此非 常適合於大分子計算或中等分子的重複性計算(如幾何優化)
TURBOMOLE is a powerful Quantum Chemistry (QC) program package, developed at the group of Prof. Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe, covering a wide range of research areas from both academia and industry. With more than 15 years of development, TURBOMOLE has become a valuable tool for chemists, physicists and engineers.

The philosophy behind the development of the code was, and still is, its usefulness for applications: “Applications to molecules with more than 100 atoms -of all kinds- are mainly carried out in connection with experiments to check, correct and to predict properties of molecules and their existence.” (Prof. Ahlrichs)
Presently TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications (HF, DFT, MP2). Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements. Especially the RI-DFT method often saves a factor 10 in CPU-time compared with many other QM programs. TURBOMOLE runs under LINUX, several UNIX variants, and Windows in serial and parallel mode.
TURBOMOLE
is an excellent tool for large systems and applications of all kinds for
  •   •  ground and excited states,
for the evaluation of
  •   •  energies
  •   •  gradients
  •   •  structures (minima and transition states)
  •   •  2nd derivatives (geometry)
  •   •  linear response properties
as well as first order properties and spectra like
  •   •  IR
  •   •  Raman
  •   •  UV-VIS, CD
  •   •  NMR chemical shifts
It has an outstanding quality, robustness and speed for calculations for:
  •   •  DFT and TD-DFT (both with and without RI)
  •   •  (RI-)MP2 and RI-CC2
  •   •  SCF (with and without RI)
  •   •  high symmetry (including non-abelian point groups)
  •   •  balanced basis sets: SV[P], TZVP[P], QZVP[P] for elements H-Rn
  •   •  COSMO calculations for molecules in solvents

 
 

MOPAC2009 量子化學軟體

MOPAC2009™ is the successor to a MOPAC2007™, a semiempirical quantum chemistry software package for the prediction of chemical properties and modeling of chemical reactions. It is used by chemists and biochemists for both research and teaching, and runs on Windows®, Linux and Macintosh platforms.

特價0

MOPAC2009  量子化學軟體
MOPAC2009  量子化學軟體

CalcuSyn 劑量效應分析器軟體

Calcusyn是一個劑量效應分析器節目單及多種藥物。它使用位數效應法,以量化的影響,藥物組合,以確定他們是否給予更大的影響,共同表示,預計從一個簡單的總結對他們個人的影響。數據錄入,存儲與其他軟體如試算表和文字處理器是直截了當。數據可被加工個別藥品和恆比和非恆定比例組合多達6種化學物質。程式自動圖表數據並製作報告簡要統計所有藥品和詳細的分析藥物相互作用包括組合指數和能譜分析。

特價0

CalcuSyn  劑量效應分析器軟體
CalcuSyn  劑量效應分析器軟體

QuantiScan 光密度分析軟體

QuantiScan for Windows has similar functionality to sophisticated densitometers but at a fraction of the cost. It is able to analyze a wide variety of material including polyacrylamide and agarose gels, autoradiograms, TLC plates, etc. The program will accept images for analysis directly from any TWAIN compliant scanner as well as most BMP, JPG or uncompressed TIF files. For laned gels of reasonable quality, the analysis is highly automated, allowing extremely high throughput of data. Almost any type of image can be analyzed with the manual modes of Quantiscan. Images can be pre-processed in a

特價0

QuantiScan 光密度分析軟體
QuantiScan 光密度分析軟體

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