ADF 2019 量子化學軟體-資安軟體/研究分析軟體/心理學軟體/新永資訊有限公司

ADF 2019 量子化學軟體

ADF 2019 量子化學軟體

  • ADF 2019 量子化學軟體
  • 編號
  • 類別
    生化統計分析軟體
  • 介紹
    ADF(阿姆斯特丹密度泛函數,Amsterdam Density Functional)是用於計算氣相或溶液環境中的原子和分子的  Fortran 程序。它可用於各種領域的研究,如分子光譜,有機和無機和化學,晶體學和藥物化學。ADF 軟體套件中的BAND程式是用於研究周期體系:晶體,表面,以及聚合物。
  • 價格

ADF 2019

Powerful DFT software for modeling chemistry

Our flagship computational chemistry program Amsterdam Density Functional (ADF) is particularly strong in understanding and predicting structure, reactivity, and spectra of molecules. DFT calculations are easily prepared and analyzed with our integrated GUI.

ADF is frequently used for studying transition metal complexes and molecules with heavy atoms, since all elements in the periodic table can be modeled accurately and efficiently with the ZORA relativistic approach and Slater Type orbital (STO) all-electron basis sets. With these features, ADF offers unique capabilities to predict molecular properties of nanoparticles and organic electronics materials.

ADF is easy to use with parallel binaries, integrated GUI, and supported by experts with decades of experience. The best way to convince yourself is to try out the fully functional Amsterdam Modeling Suite.

Selected features
  • • modern xc functionals, including dispersion and range-separated hybrids
  • • self-consistent spin-orbit coupling TDDFT
  • • charge transfer integrals, NEGF
  • • scrutinize chemical bonding interactions
  • • Slater-type orbitals: correct nuclear cusp (NMR, EPR)
  • • environments: DIM/QM, FDE, COSMO, SM12

ADF量子化學軟體

ADF(阿姆斯特丹密度泛函數,Amsterdam Density Functional)是用於計算氣相或溶液環境中的原子和分子的  Fortran 程序。它可用於各種領域的研究,如分子光譜,有機和無機和化學,晶體學和藥物化學。ADF 軟體套件中的BAND程式是用於研究周期體系:晶體,表面,以及聚合物。
軟體內容包括:
  • • 分子DFT程式ADF
  • • 週期性DFT程式BAND
  • • 液體熱力學的 post-ADF COSMO-RS 程式
ADF和BAND在周期體系裡可以應用於所有元素,氣體中的分子,溶劑與表面(包括金屬)。
ADF在以下困難的問題中有卓越的處理能力
  • • 光譜
  • • 結構與反應性
  • • 化學分析
  • • 過渡金屬和重元素
  • • 環境影響(溶劑,蛋白質)
ADF具有出色的圖形用戶介面(GUI)及同時支援多種作業系統,如Windows,Mac,Linux/UNIX

 

MOPAC2016™ 量子化學軟體

MOPAC2016™ is the successor to MOPAC2012™ and has improved methods for modeling large biomolecules. MOPAC2016™ is 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

MOPAC2016™ 量子化學軟體
MOPAC2016™ 量子化學軟體

ADF 2019 量子化學軟體

ADF(阿姆斯特丹密度泛函數,Amsterdam Density Functional)是用於計算氣相或溶液環境中的原子和分子的  Fortran 程序。它可用於各種領域的研究,如分子光譜,有機和無機和化學,晶體學和藥物化學。ADF 軟體套件中的BAND程式是用於研究周期體系:晶體,表面,以及聚合物。

特價0

ADF 2019 量子化學軟體
ADF 2019 量子化學軟體

COSMOtherm 量子化學軟體

COSMOtherm is the first publicly available and most advanced implementation of the COSMO-RS theory, which was published by A. Klamt at Bayer in 1995. He started COSMOlogic a few years later to focus on the advancement of COSMO-RS and COSMOtherm. COSMOtherm has found widespread use in many industrial branches related to chemistry, pharmaceutics, consumer goods or fragrances.

特價0

COSMOtherm 量子化學軟體
COSMOtherm 量子化學軟體

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