GAUSSIAN
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Cited in
(only showing first 100 items - show all)- QWalk: A quantum Monte Carlo program for electronic structure
- Fuzzy symmetries for linear molecules and their molecular orbitals
- Hydration effects on the reaction with an open-shell transition state: QM/MM-ER study for the dehydration reaction of alcohol in hot water
- Optical properties of ultra small Si nanoparticles: Potential role of surface reconstruction and oxygen contamination
- Properties of hydrogen terminated silicon nanocrystals via a transferable tight-binding Hamiltonian, based on ab-initio results
- An application of Szegő polynomials to the computation of certain weighted integrals on the real line
- Natural atomic probabilities in quantum information theory
- Dependence of convergence of orthogonal series on changes of values of the function expanded
- Incomplete gamma F_m(x) functions for real negative and complex arguments
- CHECKDEN
- Determination of momentum expectation values for polyatomic molecules
- Gmat
- MATHSCOUT
- SIAMFANLEquations.jl
- OSIPE
- Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method
- QUALITY
- ReverseDiff.jl
- SCELib
- On quantum molecular similarity measures (QMSM) and indices (QMSI)
- Parallel implementation of semiempirical quantum methods for the Intel platforms
- Spinterp
- OSIPE - a tool for scientific programming in FORTRAN
- VOLSCAT
- Information theory and electron density
- SERBA
- SCELib3.0
- Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method
- ISOEFF98
- Metagraphs
- CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
- MOPAC
- GAMESS
- ONETEP
- Gaussian mixture parameter estimation with known means and unknown class-dependent variances
- COSMOS
- gnuplot
- Zooming in on a Lévy process at its supremum
- KINSOL
- Representations of \(\max\)-stable processes via exponential tilting
- Extremes of q-Ornstein-Uhlenbeck processes
- Computational kinetic modeling of the selenol catalytic activity as the glutathione peroxidase nanomimic
- Block circulant and Toeplitz structures in the linearized Hartree-Fock equation on finite lattices: tensor approach
- Gaussian processes for history-matching: application to an unconventional gas reservoir
- On generalised Piterbarg constants
- WIEN2k
- MINQ
- Statistics for data with geometric structure. Abstracts from the workshop held January 21--27, 2018
- \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
- SYVA: a program to analyze symmetry of molecules based on vector algebra
- HANSO
- Analysis of the interaction of the Eg5 Loop5 with the nucleotide site
- SIESTA
- Origin
- MSTor
- ABINIT
- MOLPRO
- NWChem
- Quantum Espresso
- Gamess-Firefly
- The restarted QR-algorithm for eigenvalue computation of structured matrices
- TURBOMOLE
- Libxc
- On mechanical property of constraint
- TILT: transform invariant low-rank textures
- On the strong approximation of bootstrapped empirical copula processes with applications
- Projection pursuit via white noise matrices
- Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
- Statistical properties of spectra of chloronaphthalenes
- Sturmian
- Diagnosis and impacts of non-Gaussianity of innovations in data assimilation
- A computational study on the stability-aromaticity correlation of triply N-confused porphyrins: CMMSE-09
- Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides
- SPECTRUM_
- A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution
- A duality theorem between spaces of holomorphic functions of exponential growth
- MOPAC
- STOP
- Ev3
- Machine learning in cardiovascular flows modeling: predicting arterial blood pressure from non-invasive 4D flow MRI data using physics-informed neural networks
- GROMOS
- Towards blending physics-based numerical simulations and seismic databases using generative adversarial network
- CRYSTAL09
- Asymptotic confidence regions for density ridges
- \(q\)-Rényi's entropy as a possible measure of electron correlation
- Second-order saddle dynamics in isomerization reaction
- The volume-of-tube method for Gaussian random fields with inhomogeneous variance
- Rényi's divergence as a chemical similarity criterion
- Derivatives of sup-functionals of fractional Brownian motion evaluated at \(H=\frac{1}{2}\)
- Derivative of the expected supremum of fractional Brownian motion at \(H=1\)
- Learning constitutive models from microstructural simulations via a non-intrusive reduced basis method: extension to geometrical parameterizations
- Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory
- Pandemic-type failures in multivariate Brownian risk models
- A constant-time sampling algorithm for binary Gaussian distribution over the integers
- Treecode-accelerated Green iteration for Kohn-Sham density functional theory
- P_Anhar
- Stein's method in two limit theorems involving the generalized inverse Gaussian distribution
- Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions
- Shape and topology optimization for maximum probability domains in quantum chemistry
- Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study
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