• MTT

  • Referenced in 11 articles [sw32058]
  • Transformation Tools based on bond graphs. MTT implements the theory to be found...
  • Wannier90

  • Referenced in 13 articles [sw01010]
  • chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation...
  • CheMPS2

  • Referenced in 4 articles [sw17633]
  • consistent field method, with exact Hessian. The bond dissociation curves of the 12 lowest states ... theory. The contribution of 1s core correlation to the X 1 Σ g + bond dissociation ... 𝖲𝖴(2) =2500)/cc-pCVDZ levels of theory...
  • QuantumATK

  • Referenced in 1 article [sw37718]
  • density functional theory or tight-binding model Hamiltonians, and also offers bonded or reactive empirical...
  • moleculaRnetworks

  • Referenced in 2 articles [sw27065]
  • bonded solvents. New algorithms, several of which are based on graph theory, that interrogate ... exploratory approach for describing H-bonding, both based on the PageRank algorithm of Google search...
  • Tonto

  • Referenced in 1 article [sw39216]
  • determinant Hartree-Fock (HF) or density functional theory (DFT) wavefunctions to reproduce X-ray diffraction ... including one- and two-electron properties, and bond-index analyses...
  • DensToolKit

  • Referenced in 0 articles [sw20061]
  • bond paths of the electron density, under the framework of Quantum Theory of Atoms...
  • DeePMD-kit

  • Referenced in 3 articles [sw22318]
  • systems and from metallic systems to chemically bonded systems. DeePMD-kit is interfaced with TensorFlow ... model using data obtained from density functional theory. We demonstrate that the resulted molecular dynamics...
  • ProGolem

  • Referenced in 4 articles [sw13855]
  • learning of chemical properties from atom and bond descriptions. In this paper we show that ... cases where clauses in the target theory are long and complex...
  • ARGENT

  • Referenced in 3 articles [sw03148]
  • describes the mathematical models (based on the theory of permutation groups) that form the foundations ... verified by the example of cyclic bond redistributions...
  • BEMLIB

  • Referenced in 115 articles [sw00005]
  • BEMLIB is a boundary-element software library of...
  • ADOL-C

  • Referenced in 257 articles [sw00019]
  • ADOL-C: Automatic Differentiation of C/C++. We present...
  • ANSYS

  • Referenced in 713 articles [sw00044]
  • ANSYS offers a comprehensive software suite that spans...
  • Cuba

  • Referenced in 79 articles [sw00173]
  • Cuba -- a library for multidimensional numerical integration. The...
  • gfun

  • Referenced in 144 articles [sw00344]
  • The gfun package provides tools for determining and...
  • Gmsh

  • Referenced in 783 articles [sw00366]
  • Gmsh is a 3D finite element grid generator...
  • Maple

  • Referenced in 5403 articles [sw00545]
  • The result of over 30 years of cutting...
  • Mathematica

  • Referenced in 6445 articles [sw00554]
  • Almost any workflow involves computing results, and that...
  • Matlab

  • Referenced in 13702 articles [sw00558]
  • MATLAB® is a high-level language and interactive...
  • NAG

  • Referenced in 425 articles [sw00610]
  • Produced by experts for use in a variety...