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swMATH6118MaRDI QIDQ18252FDOQ18252

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Cited In (only showing first 100 items - show all)

• Polynomial zerofinders based on Szegő polynomials
• An analytical characterization for an optimal change of Gaussian measures
• Electronic structure of clusters (LiBC)\(_n\): \(n=1, 2\) and 4
• Excited state structures projected onto two dimensions: correlations with luminescent behavior
• The reaction force. A scalar property to characterize reaction mechanisms
• On the Koszul cohomology of canonical and Prym-canonical binary curves
• 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
• An application of Szegő polynomials to the computation of certain weighted integrals on the real line
• Tail asymptotic behavior of the supremum of a class of chi-square processes
• 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
• Electronic transport mechanism of a molecular electronic device: structural effects and terminal atoms
• A close-up to the bond-breaking and bond-forming using information theory
• Approximation of ruin probability and ruin time in discrete Brownian risk models
• Gaussian basis implementation of the charge patching method
• Incomplete gamma \(F_m(x)\) functions for real negative and complex arguments
• Natural atomic probabilities in quantum information theory
• Statistics for data with geometric structure. Abstracts from the workshop held January 21--27, 2018
• Gaussian mixture parameter estimation with known means and unknown class-dependent variances
• Numerical solving of the vibrational time-independent Schrödinger equation in one and two dimensions using the variational method
• An approach to local electron energy in atoms through Rényi's entropy
• The restarted QR-algorithm for eigenvalue computation of structured matrices
• 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
• A method for dimensionally adaptive sparse trigonometric interpolation of periodic functions
• QWalk: A quantum Monte Carlo program for electronic structure
• Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory
• Zooming in on a Lévy process at its supremum
• Numerical methods for nonlinear equations
• Computing electronic structures: a new multiconfiguration approach for excited states
• Reconciling alternate methods for the determination of charge distributions: a probabilistic approach to high-dimensional least-squares approximations
• 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
• \textit{Ab initio} quantum mechanics of a cluster of \(SiH_{4}\) and two \(H_{2}\) molecules, together with its dimer and trimer
• Extremes of weighted Brownian bridges in increasing dimension
• Entanglement and electron correlation in quantum chemistry calculations
• Geometry and ground-state electronic structure of neutral ruthenium metal complexes of potential relevance to metal-based drugs for cancer control
• Modeling vacancies and hydrogen impurities in graphene: a molecular point of view
• \(Ab\) \(initio\) spectroscopic studies of non-rigid molecules: An application to acetic acid
• Finding minimum energy reaction paths on ab initio potential energy surfaces using the fast marching method
• Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges
• Modular chemical geometry and symbolic calculation
• Fuzzy Gaussian mixture models
• Newton trajectories for finding stationary points on molecular potential energy surfaces
• Gaussian approximation of Gaussian scale mixtures
• Convergence study of isogeometric analysis based on Bézier extraction in electronic structure calculations
• Gaussian processes for history-matching: application to an unconventional gas reservoir
• On generalized tests of fit for multinomial populations
• On the martingale approximation of the estimation error of ARMA parameters
• 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
• 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}
• 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
• Topological model to quantify the global reactivity indexes as local in Diels-Alder reactions, using density function theory (DFT) and local quantum similarity (LQS)
• \textit{Aconitum} and \textit{Delphinium} sp. alkaloids as antagonist modulators of voltage-gated \(\mathrm{Na}^+\) channels. AM1/DFT electronic structure investigations and QSAR studies
• Statistical spectroscopy as a tool for the study of molecular similarity
• 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
• Density-based globally convergent trust-region methods for self-consistent field electronic structure calculations
• 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 B\(\cdots\)A\(\cdots\)C\(\cdots\) 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
• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory
• Fuzzy symmetries for linear molecules and their molecular orbitals
• Structures, chemical bonding, magnetisms of small Al-doped zirconium clusters
• Moving breathers in a DNA model with competing short- and long-range dispersive interactions
• Extremes of independent stochastic processes: a point process approach
• Symmetries and fuzzy symmetries of carbon nanotubes
• Information-theoretical complexity for the hydrogenic identity \(S_N2\) exchange reaction
• Generalization of the Kimeldorf-Wahba correspondence for constrained interpolation
• Massively parallel linear-scaling algorithm in an ab initio local-orbital total-energy method
• A duality theorem between spaces of holomorphic functions of exponential growth
• Large-scale semidefinite programs in electronic structure calculation
• Quantum similarity and discrete representation of molecular sets
• Fluctuating charge force fields: recent developments and applications from small molecules to macromolecular biological systems
• On quantum molecular similarity measures (QMSM) and indices (QMSI)
• Approximate symmetry characteristics using fuzzy-subset theory study for chiral transitions of allene-1,3,-dihalides
• Szegő-Lobatto quadrature rules
• TILT: transform invariant low-rank textures
• Symmetries of deoxyribonucleic acid (DNA) and related molecules
• Spiked Dirichlet process priors for Gaussian process models
• The fuzzy D2h-symmetries of ethylene tetra-halide molecules and their molecular orbitals
• Multilevel domain decomposition for electronic structure calculations
• Catalytic properties of a copper transducer for determining flow parameters in a high-frequency induction plasmatron
• Approaching the \(s\)-wave model ground state energy of He-like atomic ions: results from a model Hamiltonian
• Development of molecular fragment interaction method for designing organic ferromagnets
• Validity of the expected Euler characteristic heuristic
• A parallel additive Schwarz preconditioned Jacobi-Davidson algorithm for polynomial eigenvalue problems in quantum dot simulation
• Gmat. A software tool for the computation of the rovibrational \(G\) matrix
• Analysis of the heterogeneous recombination of oxygen atoms on aluminum oxide by methods of quantum mechanics and classical dynamics

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