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Theoretical Chemistry accounts, 2023 Different standard VPT2 codes employ Cartesian coordinates for the computation of rotational and vibrational spectroscopic parameters. However, curvilinear internal coordinates offer a number of advantages provided that a general non-redundant set of ...
M. Mendolicchio
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Volumetric Lattice Boltzmann Models in General Curvilinear Coordinates: Theoretical Formulation
Frontiers in Applied Mathematics and Statistics, 2021 A theoretical formulation of lattice Boltzmann models on a general curvilinear coordinate system is presented. It is based on a volumetric representation so that mass and momentum are exactly conserved as in the conventional lattice Boltzmann on a ...
Hudong Chen
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Field theory in normal conical coordinates [PDF]
E3S Web of Conferences, 2021 In the scientific literature, the field theory is most fully covered in the cylindrical and spherical coordinate systems. This is explained by the fact that the mathematical apparatus of these systems is most well studied.
Nesnov Dmitry
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Derivation of entropy production in a fluid flow in a general curvilinear coordinate system
Acta Polytechnica, 2023 The paper deals with the derivation of the entropy production in the fluid flow performed in a general curvilinear coordinate system. The derivation of the entropy production is based on the thermodynamics laws as well as on the balances of mass ...
Erik Flídr
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Expression of strain tensor in orthogonal curvilinear coordinates
Geodesy and Geodynamics, 2010 Based on an analysis of connotation and extension of the concept of the orthogonal curvilinear coordinates, we have deduced a platform of strain tensor expression of Cartesian coordinates, which turns out to be a function of Lame coefficient and unit ...
Xuyan Liu, Yingfeng Ji, Quanqiang Liang
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Polypolar coordination and symmetries [PDF]
Компьютерные исследования и моделирование, 2010 The polypolar system of coordinates is formed by a family of a parametrized on a radius isofocal of kf-lemniscates. As well as the classical polar system of coordinates, it characterizes a point of a plane by a polypolar radius and polypolar angle . For
Tatyana Anatol'evna Rakcheeva
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Intramolecular dynamics. I. Curvilinear normal modes, local modes, molecular anharmonic Hamiltonian, and application to benzene [PDF]
, 1991 The Hamiltonian based on curvilinear normal modes and local modes (CNLM) is discussed using Wilson's exact vibrational Hamiltonian as basis, the CNLM representation diagonalizing only the normal mode block of FG matrix in curvilinear internal coordinates.
Klippenstein, Stephen J. +2 more
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A GNSS-based method to define athlete manoeuvrability in field-based team sports.
PLoS ONE, 2021 This study presented a method of quantifying the manoeuvrability of two field-based team sport athletes and investigated its relationship with running velocity during competition.
Grant Malcolm Duthie +2 more
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Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates
Journal of Chemical Theory and Computation, 2022 The present paper is devoted to the implementation and validation of a second-order perturbative approach to anharmonic vibrations, followed by variational treatment of strong couplings (GVPT2) based on curvilinear internal coordinates.
M. Mendolicchio, J. Bloino, V. Barone
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Explicit factorization of external coordinates in constrained Statistical Mechanics models [PDF]
, 2006 If a macromolecule is described by curvilinear coordinates or rigid constraints are imposed, the equilibrium probability density that must be sampled in Monte Carlo simulations includes the determinants of different mass-metric tensors.
Abagyan +62 more
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