
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)/ccpCVDZ levels of theory...

QuantumATK
 Referenced in 1 article
[sw37718]
 density functional theory or tightbinding 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 Hbonding, both based on the PageRank algorithm of Google search...

Tonto
 Referenced in 1 article
[sw39216]
 determinant HartreeFock (HF) or density functional theory (DFT) wavefunctions to reproduce Xray diffraction ... including one and twoelectron properties, and bondindex analyses...

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

DeePMDkit
 Referenced in 3 articles
[sw22318]
 systems and from metallic systems to chemically bonded systems. DeePMDkit 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 boundaryelement software library of...

ADOLC
 Referenced in 257 articles
[sw00019]
 ADOLC: 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 highlevel language and interactive...

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