GAUSSIAN

swMATH6118MaRDI QIDQ18252FDOQ18252

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

• 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
• Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
• The \texttt{MATHSCOUT} Mathematica package to postprocess the output of other scientific programs
• Higher-order adaptive finite-element methods for Kohn-Sham density functional theory
• SCELib3.0: the new revision of SCELib, the parallel computational library of molecular properties in the single center approach
• The VOLSCAT package for electron and positron scattering of molecular targets: A new high throughput approach to cross-section and resonances computation
• MSTor: a program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity
• NuSol -- numerical solver for the 3D stationary nuclear Schrödinger equation
• From curve fitting to machine learning. An illustrative guide to scientific data analysis and computational intelligence
• RESCU: a real space electronic structure method
• Rational approximants to evaluate four-center electron repulsion integrals for \(1s\) hydrogen Slater type functions
• Theoretical calculation on relationship between molecular structure and band gap of benzo[1,2-b:4,5-b\('\)]dithiophene based homopolymer
• OSIPE - a tool for scientific programming in FORTRAN
• CHECKDEN: A computer program to generate 1D, 2D and 3D grids of functions dependent on the molecular ab initio electron density.
• On the quantum mechanics of a particle constrained to generalized cylinders with application to Möbius strips
• A Sparse Interpolation Algorithm for Dynamical Simulations in Computational Chemistry
• On bi-orthogonal systems of trigonometric functions and quadrature formulas for periodic integrands
• SYVA: a program to analyze symmetry of molecules based on vector algebra
• On generalised Piterbarg constants
• Large deviations related to the law of the iterated logarithm for Itô diffusions
• Accelerating spectral atomic and molecular collisions methods with graphics processing units
• Local Gaussian correlation: a new measure of dependence
• Gaussian maximum likelihood estimation for ARMA models. II: Spatial processes
• 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
• A Method for Dimensionally Adaptive Sparse Trigonometric Interpolation of Periodic Functions
• 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
• On Generalized Tests of Fit for Multinomial Populations
• QWalk: A quantum Monte Carlo program for electronic structure
• Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

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