Cited in
(only showing first 100 items - show all)- An analytical characterization for an optimal change of Gaussian measures
- Information theory and electron density
- Charge transport along phenylenevinylene molecular wires
- Learning constitutive models from microstructural simulations via a non-intrusive reduced basis method
- Machine learning in cardiovascular flows modeling: predicting arterial blood pressure from non-invasive 4D flow MRI data using physics-informed neural networks
- Electronic structure of clusters (LiBC)_n: n=1, 2 and 4
- Polynomial zerofinders based on Szegő polynomials
- Theoretical model for the polarization molecular and Hückel treatment of phosphocyclopentadiene in an external electric field: Hirschfeld study
- Erratum to: ``Hyperfine spin qubits in irradiated malonic acid: heat-bath algorithmic cooling
- A User-Oriented Set of Quantum Chemical Benchmarks
- Excited state structures projected onto two dimensions: correlations with luminescent behavior
- Scalable uncertainty quantification for deep operator networks using randomized priors
- Asymptotic confidence regions for density ridges
- NL MIND-BEST: a web server for ligands and proteins discovery -- theoretic-experimental study of proteins of \textit{Giardia lamblia} and new compounds active against \textit{Plasmodium falciparum}
- Pandemic-type failures in multivariate Brownian risk models
- Test Study on the Excitation Spectrum of the CO ⃛Ar van der Waals Molecule
- The reaction force. A scalar property to characterize reaction mechanisms
- Fuzzy symmetries of two classes of linear polyacene molecules
- Heuristic computation of the rovibrational \(\mathbf {G}\) matrix in optimized molecule-fixed axes. \texttt{Gmat 2.1}
- A metaheuristic approach to the optimal definition of molecule-fixed axes in rovibrational Hamiltonians
- Dependence of convergence of orthogonal series on changes of values of the function expanded
- \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
- Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
- On the Koszul cohomology of canonical and Prym-canonical binary curves
- \textit{Aconitum} and \textit{Delphinium} sp. alkaloids as antagonist modulators of voltage-gated \(\mathrm{Na}^+\) channels. AM1/DFT electronic structure investigations and QSAR studies
- Determining symmetry changes during a chemical reaction: the case of diazene isomerization
- Numerical accuracy on Fm(z) for molecular integral calculations
- Binary SCF: GAMESS improvements for energy evaluation based on SCF methods
- Asymptotic Stability of Fractional Langevin Systems
- Concurrent phenomena at the reaction path of the \(S_{\mathrm N}2\) reaction \(\mathrm{CH}_3\mathrm{Cl}+F^-\). Information planes and statistical complexity analysis
- Theoretical investigation of the substitution effects on carrier transport properties of tetrathia[22]annulene-[2,1,2,1] derivatives
- Statistical spectroscopy as a tool for the study of molecular similarity
- Newton-X
- An application of Szegő polynomials to the computation of certain weighted integrals on the real line
- Computational and Information Science
- Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
- Representations of \(\max\)-stable processes via exponential tilting
- On the strong approximation of bootstrapped empirical copula processes with applications
- Fuzzy space periodic symmetries for polyynes and their cyano-compounds
- The fuzzy D\(_{6h}\)-symmetries of azines molecules and their molecular orbitals
- The fuzzy symmetries for linear tri-atomic BAC dynamic systems
- Constructing quantum mechanical models starting from diabatic schemes: quantum states for simulations bond break/formation. I: Feshbach-like quantum states and electronuclear wave functions
- Secondary structure elements in polylactic acid models
- A constant-time sampling algorithm for binary Gaussian distribution over the integers
- Treecode-accelerated Green iteration for Kohn-Sham density functional theory
- Investigation of angular dependence of strong-field tunneling ionization for asymmetric diatomic molecule \(\text{HeH}^{2+}\)
- Fuzzy symmetries for linear molecules and their molecular orbitals
- Split kinetic energy method for quantum systems with competing potentials
- Symmetries and fuzzy symmetries of graphene molecules
- Electronic structure and driving forces in \(\alpha \)-cyclodextrin:butylparaben inclusion complexes
- Tail asymptotic behavior of the supremum of a class of chi-square processes
- Structures, chemical bonding, magnetisms of small Al-doped zirconium clusters
- Chlorophyll spectroscopy: conceptual basis, modern high-resolution approaches, and current challenges
- CONDITIONAL-MEAN HEDGING UNDER TRANSACTION COSTS IN GAUSSIAN MODELS
- Data-driven surrogate modeling of multiphase flows using machine learning techniques
- Electronic transport mechanism of a molecular electronic device: structural effects and terminal atoms
- An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
- A close-up to the bond-breaking and bond-forming using information theory
- Entanglement of electrons in interacting molecules
- Moving breathers in a DNA model with competing short- and long-range dispersive interactions
- Extremes of independent stochastic processes: a point process approach
- Approximation of ruin probability and ruin time in discrete Brownian risk models
- Handbook of computational chemistry
- Gaussian basis implementation of the charge patching method
- Applying Dynkin's isomorphism: an alternative approach to understand the Markov property of the de Wijs process
- Symmetries and fuzzy symmetries of carbon nanotubes
- Natural atomic probabilities in quantum information theory
- Incomplete gamma F_m(x) functions for real negative and complex arguments
- Computer simulation of periodic nanostructures
- Stein's method in two limit theorems involving the generalized inverse Gaussian distribution
- Towards blending physics-based numerical simulations and seismic databases using generative adversarial network
- Information-theoretical complexity for the hydrogenic identity \(S_N2\) exchange reaction
- Generalization of the Kimeldorf-Wahba correspondence for constrained interpolation
- Parisian \& cumulative Parisian ruin probability for two-dimensional Brownian risk model
- Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method
- Statistics for data with geometric structure. Abstracts from the workshop held January 21--27, 2018
- Large-scale semidefinite programs in electronic structure calculation
- Gaussian mixture parameter estimation with known means and unknown class-dependent variances
- A duality theorem between spaces of holomorphic functions of exponential growth
- Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method
- Quantum similarity and discrete representation of molecular sets
- Formulation of a phonon band calculation for molecular crystals using a coarse-grained coordinate approach under periodic boundary conditions
- The restarted QR-algorithm for eigenvalue computation of structured matrices
- An approach to local electron energy in atoms through Rényi's entropy
- Determination of momentum expectation values for polyatomic molecules
- An single program multiple data strategy for calculation of anharmonic vibrations
- Interaction dipole moment in Rg -- Xe (Rg = He, Ne, Ar, and Kr) heterodiatoms from conventional ab initio and density functional theory calculations
- Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
- On quantum molecular similarity measures (QMSM) and indices (QMSI)
- On mechanical property of constraint
- \(q\)-Rényi's entropy as a possible measure of electron correlation
- Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides
- Szegő-Lobatto quadrature rules
- A method for dimensionally adaptive sparse trigonometric interpolation of periodic functions
- Molecular multipoles and (hyper)polarizabilities from the Buckingham expansion: revisited
- scientific article; zbMATH DE number 7306855 (Why is no real title available?)
- Symmetries of deoxyribonucleic acid (DNA) and related molecules
- TILT: transform invariant low-rank textures
- CHECKDEN
- Gmat
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