Works matching DE "POLYATOMIC molecules"
Results: 289
Preparative Mass Spectrometry Using a Rotating‐Wall Mass Analyzer.
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- Angewandte Chemie, 2020, v. 132, n. 20, p. 7785, doi. 10.1002/ange.202000065
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Hybrid Method for the Calculation of the Intermolecular Potential for Polyatomic Molecules in the Gas Phase.
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- Journal of Structural Chemistry, 2020, v. 61, n. 5, p. 673, doi. 10.1134/S0022476620050017
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Solving the Problem of Electron-Vibrational-Rotational Energy Levels of a Polyatomic Molecule of Arbitrary Structure in Generalized Coordinates.
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- Journal of Structural Chemistry, 2019, v. 60, n. 3, p. 356, doi. 10.1134/S0022476619030028
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Harmonic force field of a system of bound atoms.
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- Journal of Structural Chemistry, 2016, v. 57, n. 5, p. 862, doi. 10.1134/S0022476616050036
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Coordination polymers based on [ReSe(CN)] cluster anion, lanthanide cations, and tetraatomic alcohol erythritol.
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- Journal of Structural Chemistry, 2011, v. 52, n. 1, p. 172, doi. 10.1134/S0022476611010239
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A new form of the electron-nuclear hamiltonian and energy matrix in the theory of molecular structure and properties.
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- Journal of Structural Chemistry, 2010, v. 51, n. 5, p. 805, doi. 10.1007/s10947-010-0124-x
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Prediction of the vaporization enthalpy based on modified Randič indices. II. Polyatomic alcohols.
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- Journal of Structural Chemistry, 2009, v. 50, n. 4, p. 599, doi. 10.1007/s10947-009-0094-z
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Separation of variables and search algorithm for internal rotation coordinates and kinematic coefficients in the theory of nuclear motions in polyatomic molecules.
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- Journal of Structural Chemistry, 2007, v. 48, n. 1, p. 161, doi. 10.1007/s10947-007-0024-x
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Simple model for the description of anharmonic vibrations of polyatomic molecules.
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- Journal of Structural Chemistry, 2007, v. 48, n. 1, p. 16, doi. 10.1007/s10947-007-0003-2
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New method for calculating the moments of thermally averaged densities of distribution of internuclear distances in polyatomic molecules using the Bloch integral equation.
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- Journal of Structural Chemistry, 2005, v. 46, n. 5, p. 783, doi. 10.1007/s10947-006-0201-3
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On Dissipative Fluxes in a Mixture of Polyatomic Gases.
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- Fluid Dynamics, 2002, v. 37, n. 5, p. 815, doi. 10.1023/A:1021388806953
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On the Stress Tensor Jump at the Interface between a Polyatomic Gas and a Condensed Phase.
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- Fluid Dynamics, 2002, v. 37, n. 4, p. 658, doi. 10.1023/A:1020657806798
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Assessment of Polyatomic Interferences Elimination Using a Collision Reaction Interface (CRI) for Inorganic Analysis of Fuel Ethanol by ICP-QMS.
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- Analytical Letters, 2012, v. 45, n. 9, p. 1111, doi. 10.1080/00032719.2012.670793
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Linearized Boltzmann collision operator: II. Polyatomic molecules modeled by a continuous internal energy variable.
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- Kinetic & Related Models, 2023, v. 16, n. 6, p. 1, doi. 10.3934/krm.2023009
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Polytropic gas modelling at kinetic and macroscopic levels.
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- Kinetic & Related Models, 2021, v. 14, n. 3, p. 483, doi. 10.3934/krm.2021013
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On the Maxwell-Stefan diffusion limit for a reactive mixture of polyatomic gases in non-isothermal setting.
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- Kinetic & Related Models, 2020, v. 13, n. 1, p. 63, doi. 10.3934/krm.2020003
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ON THE CHAPMAN-ENSKOG ASYMPTOTICS FOR A MIXTURE OF MONOATOMIC AND POLYATOMIC RAREFIED GASES.
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- Kinetic & Related Models, 2018, v. 11, n. 4, p. 821, doi. 10.3934/krm.2018033
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DYNAMICAL PRESSURE IN A POLYATOMIC GAS: INTERPLAY BETWEEN KINETIC THEORY AND EXTENDED THERMODYNAMICS.
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- Kinetic & Related Models, 2018, v. 11, n. 1, p. 71, doi. 10.3934/krm.2018004
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BOUNDARY LAYERS FOR DISCRETE KINETIC MODELS: MULTICOMPONENT MIXTURES, POLYATOMIC MOLECULES, BIMOLECULAR REACTIONS, AND QUANTUM KINETIC EQUATIONS.
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- Kinetic & Related Models, 2017, v. 10, n. 4, p. 925, doi. 10.3934/krm.2017037
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Long-range correlation energies calculations for π electronic systems.
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- European Physical Journal B: Condensed Matter, 2006, v. 54, n. 1, p. 11, doi. 10.1140/epjb/e2006-00430-4
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Ab-initio calculation of the metal-insulator transition in sodium rings and chains and in mixed sodium-lithium systems.
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- European Physical Journal B: Condensed Matter, 2004, v. 40, n. 3, p. 243, doi. 10.1140/epjb/e2004-00266-x
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Percolation of polyatomic species on a square lattice.
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- European Physical Journal B: Condensed Matter, 2003, v. 36, n. 3, p. 391, doi. 10.1140/epjb/e2003-00358-1
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Revisit of rotational motion of axial poly-atomics by molecular dynamics simulation and group theory: liquid benzene at 298, 365, 432, 498, 562 K.
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- Molecular Physics, 2012, v. 110, n. 18, p. 2269, doi. 10.1080/00268976.2012.674570
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On the kinetic modeling of electron attachment to polyatomic molecules.
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- Molecular Physics, 2012, v. 110, n. 15/16, p. 1627, doi. 10.1080/00268976.2012.663941
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Three-dimensional laser alignment of polyatomic molecular ensembles.
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- Molecular Physics, 2012, v. 110, n. 9/10, p. 885, doi. 10.1080/00268976.2012.680514
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Artificial Symmetries for Calculating Vibrational Energies of Linear Molecules.
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- Symmetry (20738994), 2021, v. 13, n. 4, p. 548, doi. 10.3390/sym13040548
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Systematization of β+-decaying atomic nuclei: Interrelation between half-life, mass, energy and size.
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- International Journal of Modern Physics E: Nuclear Physics, 2024, v. 33, n. 8, p. 1, doi. 10.1142/S0218301324500320
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The ES-BGK for the Polyatomic Molecules with Infinite Energy.
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- Journal of Statistical Physics, 2023, v. 190, n. 8, p. 1, doi. 10.1007/s10955-023-03139-x
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A BGK Model for Gas Mixtures of Polyatomic Molecules Allowing for Slow and Fast Relaxation of the Temperatures.
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- Journal of Statistical Physics, 2018, v. 173, n. 6, p. 1660, doi. 10.1007/s10955-018-2158-y
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Discrete Velocity Models for Polyatomic Molecules Without Nonphysical Collision Invariants.
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- Journal of Statistical Physics, 2018, v. 172, n. 3, p. 742, doi. 10.1007/s10955-018-2063-4
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A Fokker-Planck Model of the Boltzmann Equation with Correct Prandtl Number for Polyatomic Gases.
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- Journal of Statistical Physics, 2017, v. 168, n. 5, p. 1031, doi. 10.1007/s10955-017-1837-4
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Insights into Associating Fluid Properties and Microstructure from Classical Density Functional Theory.
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- Journal of Statistical Physics, 2011, v. 145, n. 2, p. 467, doi. 10.1007/s10955-011-0263-2
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The influence of polyatomic primary ion chemistry on matrix effects in secondary ion mass spectrometry analysis.
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- Rapid Communications in Mass Spectrometry: RCM, 2018, v. 32, n. 22, p. 1962, doi. 10.1002/rcm.8265
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Evaluation of relative electron ionization cross-sections for some oxides and oxyacid salts.
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- Rapid Communications in Mass Spectrometry: RCM, 2017, v. 31, n. 19, p. 1559, doi. 10.1002/rcm.7931
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Mass spectrometric imaging of brain tissue by time-of-flight secondary ion mass spectrometry - How do polyatomic primary beams C<sub>60</sub><sup>+</sup>, Ar<sub>2000</sub><sup>+</sup>, water-doped Ar<sub>2000</sub><sup>+</sup> and (H<sub>2</sub>O)<sub>6000</sub><sup>+</sup> compare?
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- Rapid Communications in Mass Spectrometry: RCM, 2015, v. 29, n. 20, p. 1851, doi. 10.1002/rcm.7285
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Cluster secondary ion mass spectrometry microscope mode mass spectrometry imaging.
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- Rapid Communications in Mass Spectrometry: RCM, 2013, v. 27, n. 24, p. 2745, doi. 10.1002/rcm.6719
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Brief Guide to the Nomenclature of Inorganic Chemistry.
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- Pure & Applied Chemistry, 2015, v. 87, n. 9/10, p. 1, doi. 10.1515/pac-2014-0718
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QCT study of the vibrational and translational role in the H + C<sub>2</sub>H<sub>6</sub>(ν<sub>1</sub>, ν<sub>2</sub>, ν<sub>5</sub>, ν<sub>7</sub>, ν<sub>9</sub> and ν<sub>10</sub>) reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 10, p. N.PAG, doi. 10.1007/s00214-019-2504-4
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Theoretical simulation of experimental imaging results for the isotopic H + CH<sub>4</sub>/CD<sub>4</sub> reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2351-8
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On the choice electronic structure method to calculate the quartic potential energy surface for the vibrational calculation of polyatomic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 8, p. 1, doi. 10.1007/s00214-016-1962-1
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Photodissociation dynamics of the D2+ ion initiated by several different laser pulses.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 11, p. 1, doi. 10.1007/s00214-015-1745-0
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Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1701-z
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On the spectral intensities of vibrational transitions in polyatomic molecules: role of electrical and mechanical anharmonicities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 11, p. 1, doi. 10.1007/s00214-012-1282-z
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Vibrational dynamics of polyatomic molecules in solution: assignment, time evolution and mixing of instantaneous normal modes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 4-6, p. 769, doi. 10.1007/s00214-010-0832-5
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An empirical formula to estimate off-diagonal adiabatic corrections to rotation-vibrational energy levels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 3, p. 149, doi. 10.1007/s00214-009-0710-1
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Investigating sigma bonds in an electric field from the Pauling’s perspective: the behavior of Cl–X and H–X ( X = C, Si) bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 126, n. 3/4, p. 213, doi. 10.1007/s00214-009-0650-9
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On the structure, infrared and Raman spectra of the 2:1 cysteine–Zn complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 279, doi. 10.1007/s00214-009-0697-7
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The VCI-P code: an iterative variation–perturbation scheme for efficient computations of anharmonic vibrational levels and IR intensities of polyatomic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 3-6, p. 543, doi. 10.1007/s00214-009-0689-7
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Electric field response of molecular reactivity descriptors: a case study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 4-6, p. 375, doi. 10.1007/s00214-008-0437-4
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Acceleration of Correlation-corrected Vibrational Self-consistent Field Calculation Times for Large Polyatomic Molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 1, p. 69, doi. 10.1007/s00214-006-0132-2
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