GAUSSIAN

swMATH6118MaRDI QIDQ18252

No author found.

Related Items (only showing first 100 items - show all)

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 ⋮ 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 ⋮ Electronic transport mechanism of a molecular electronic device: structural effects and terminal atoms ⋮ The fuzzy D2h-symmetries of ethylene tetra-halide molecules and their molecular orbitals ⋮ Evaluation of the reaction rate constants for the gas-phase Al-CH₄–air combustion chemistry ⋮ Shape and topology optimization for maximum probability domains in quantum chemistry ⋮ Deterministic global optimization in ab-initio quantum chemistry ⋮ Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study ⋮ Chlorophyll spectroscopy: conceptual basis, modern high-resolution approaches, and current challenges ⋮ On Generalized Tests of Fit for Multinomial Populations ⋮ A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry ⋮ Unnamed Item ⋮ Parisian & cumulative Parisian ruin probability for two-dimensional Brownian risk model ⋮ Cu-wire-mediated dipyrimidine base pairs as the building blocks for conductive and magnetic Cu-DNA nanowires ⋮ Stable numerical methods for determination of the molecular clusters force fields ⋮ Data-driven surrogate modeling of multiphase flows using machine learning techniques ⋮ 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} ⋮ Large deviations related to the law of the iterated logarithm for Itô diffusions ⋮ Scalable uncertainty quantification for deep operator networks using randomized priors ⋮ A possible generalization Shannon's entropy using \(q\)-calculus ⋮ 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) ⋮ Asymptotic Stability of Fractional Langevin Systems ⋮ Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations ⋮ Deuterium and its role in the machinery of evolution ⋮ Ab initio calculations of a new type of tubular carbon molecule based on multi-layered cyclic \(\text{C}_{6}\) structures ⋮ Statistical properties of spectra of chloronaphthalenes ⋮ An approach to local electron energy in atoms through Rényi's entropy ⋮ A close-up to the bond-breaking and bond-forming using information theory ⋮ A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls ⋮ SCELib4.0: the new program version for computing molecular properties in the single center approach ⋮ \textsc{Quantics}: a general purpose package for \textsc{quant}um molecular dynam\textsc{ics} simulations ⋮ KSSOLV 2.0: an efficient Matlab toolbox for solving the Kohn-Sham equations with plane-wave basis set ⋮ Convergence of the EDIIS Algorithm for Nonlinear Equations ⋮ Symmetries and fuzzy symmetries of carbon nanotubes ⋮ 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 ⋮ A Method for Dimensionally Adaptive Sparse Trigonometric Interpolation of Periodic Functions ⋮ Computer simulation of periodic nanostructures ⋮ From curve fitting to machine learning. An illustrative guide to scientific data analysis and computational intelligence ⋮ A modular molecular dynamics / quantum dynamics program for non-adiabatic proton transfers in solution ⋮ Approximation of ruin probability and ruin time in discrete Brownian risk models ⋮ A duality theorem between spaces of holomorphic functions of exponential growth ⋮ On bi-orthogonal systems of trigonometric functions and quadrature formulas for periodic integrands ⋮ Molecular multipoles and (hyper)polarizabilities from the Buckingham expansion: revisited ⋮ CONDITIONAL-MEAN HEDGING UNDER TRANSACTION COSTS IN GAUSSIAN MODELS ⋮ Density of the signature process of fBm ⋮ Entanglement of electrons in interacting molecules ⋮ Learning constitutive models from microstructural simulations via a non-intrusive reduced basis method ⋮ Regularized ab initio molecular force fields for key biological molecules: melatonin and pyridoxal-5′-phosphate methylamine Shiff base (Vitamin B6) ⋮ Machine learning in cardiovascular flows modeling: predicting arterial blood pressure from non-invasive 4D flow MRI data using physics-informed neural networks ⋮ Modular chemical geometry and symbolic calculation ⋮ Analysis of RDX-TAGzT pseudo-propellant combustion with detailed chemical kinetics ⋮ Electronic structure of clusters (LiBC)\(_n\): \(n=1, 2\) and 4 ⋮ Investigation of Angular Dependence of Strong-Field Tunneling Ionization for Asymmetric Diatomic Molecule HeH ²⁺ ⋮ Validation of convolution approximation to the thermal-average electron density ⋮ Towards blending physics-based numerical simulations and seismic databases using generative adversarial network ⋮ Tail asymptotic behavior of the supremum of a class of chi-square processes ⋮ Heme peroxidase clothing and inhibition with polyphenolic substances revealed by molecular modeling ⋮ DNA strand break: Structural and electrostatic properties studied by molecular dynamics simulation ⋮ Cooperative Effect of CH\(\cdots\)O bonds in models for biological systems ⋮ Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges ⋮ A User-Oriented Set of Quantum Chemical Benchmarks ⋮ Test Study on the Excitation Spectrum of the CO ⃛Ar van der Waals Molecule ⋮ Applying Dynkin's isomorphism: an alternative approach to understand the Markov property of the de Wijs process ⋮ Asymptotic confidence regions for density ridges ⋮ Hyperfine spin qubits in irradiated malonic acid: heat-bath algorithmic cooling ⋮ Accelerating spectral atomic and molecular collisions methods with graphics processing units ⋮ \(q\)-Rényi's entropy as a possible measure of electron correlation ⋮ A Multiprecision Derivative-Free Schur--Parlett Algorithm for Computing Matrix Functions ⋮ Theoretical Analysis of Intramolecular Interaction ⋮ Second-order saddle dynamics in isomerization reaction ⋮ Optical control of molecular switches ⋮ The volume-of-tube method for Gaussian random fields with inhomogeneous variance ⋮ Entanglement and electron correlation in quantum chemistry calculations ⋮ Numerical methods for nonlinear equations ⋮ Entanglement and electron correlation in quantum chemistry calculations ⋮ Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems ⋮ Rényi's divergence as a chemical similarity criterion ⋮ THE EFFECT OF METAL-MOLECULE NANO-CONTACTS WITH DIFFERENT END GROUPS IN MOLECULAR ELECTRONICS ⋮ Computational and Information Science ⋮ Derivatives of sup-functionals of fractional Brownian motion evaluated at \(H=\frac{1}{2}\) ⋮ Unnamed Item ⋮ Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions ⋮ Validity of the expected Euler characteristic heuristic ⋮ On the Koszul cohomology of canonical and Prym-canonical binary curves ⋮ Derivative of the expected supremum of fractional Brownian motion at \(H=1\) ⋮ Computing electronic structures: a new multiconfiguration approach for excited states ⋮ Learning constitutive models from microstructural simulations via a non-intrusive reduced basis method: extension to geometrical parameterizations ⋮ Gaussian approximation of Gaussian scale mixtures ⋮ Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory ⋮ Confidence bands for multivariate and time dependent inverse regression models ⋮ Charge transport along phenylenevinylene molecular wires ⋮ An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory ⋮ Unnamed Item ⋮ Polynomial zerofinders based on Szegő polynomials

This page was built for software: GAUSSIAN