Autore	Alavi Saman
Pubbl/distr/stampa	Newark : , : John Wiley & Sons, Incorporated, , 2020
Descrizione fisica	1 online resource (345 pages)
Disciplina	541.22
Soggetto genere / forma	Electronic books.
ISBN	3-527-69946-5 3-527-69953-8 3-527-69945-7
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Altri titoli varianti	Molecular Simulations
Record Nr.	UNINA-9910555190403321

Autore	Alavi Saman
Pubbl/distr/stampa	Weinheim, : Wiley-VCH, c2020
Descrizione fisica	1 online resource (345 pages)
Disciplina	541.22
Soggetto topico	Molecular structure
ISBN	3-527-69946-5 3-527-69953-8 3-527-69945-7
Classificazione	431.1 541.22
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	und
Nota di contenuto	Front Matter -- Introduction -- Studying Systems from Two Viewpoints -- Classical Mechanics and Numerical Methods -- Intra- and Intermolecular Potentials in Simulations -- The Mechanics of Molecular Dynamics -- Probability Theory and Molecular Simulations -- Statistical Mechanics in Molecular Simulations -- Thermostats and Barostats -- Simulations of Structural and Thermodynamic Properties -- Simulations of Dynamic Properties -- Monte Carlo Simulations.
Record Nr.	UNINA-9910830664003321

Autore	Alavi Saman
Pubbl/distr/stampa	Newark : , : John Wiley & Sons, Incorporated, , 2020
Descrizione fisica	1 online resource (345 pages)
Disciplina	541.22
Soggetto topico	Molecular dynamics Computational chemistry
ISBN	3-527-69946-5 3-527-69953-8 3-527-69945-7
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Cover -- Title Page -- Copyright -- Contents -- Preface -- Chapter 1 Introduction – Studying Systems from Two Viewpoints -- Chapter 2 Classical Mechanics and Numerical Methods -- 2.1 Mechanics – The Study of Motion -- 2.2 Classical Newtonian Mechanics -- 2.3 Analytical Solutions of Newton's Equations and Phase Space -- 2.3.1 Motion of an Object Under Constant Gravitational Force -- 2.3.2 One‐Dimensional Harmonic Oscillator -- 2.3.3 Radial Force Functions in Three Dimensions -- 2.3.4 Motion Under the Influence of a Drag Force -- 2.4 Numerical Solution of Newton's Equations: The Euler Method -- 2.5 More Efficient Numerical Algorithms for Solving Newton's Equations -- 2.5.1 The Verlet Algorithm -- 2.5.2 The Leapfrog Algorithm -- 2.5.3 The Velocity Verlet Algorithm -- 2.5.4 Considerations for Numerical Solution of the Equations of Motion -- 2.6 Examples of Using Numerical Methods for Solving Newton's Equations of Motion -- 2.6.1 Motion Near the Earth's Surface Under Constant Gravitational Force -- 2.6.2 One‐Dimensional Harmonic Oscillator -- 2.7 Numerical Solution of the Equations of Motion for Many‐Atom Systems -- 2.8 The Lagrangian and Hamiltonian Formulations of Classical Mechanics -- Chapter 2 Appendices -- 2.A.1 Separation of Motion in Two‐Particle Systems with Radial Forces -- 2.A.2 Motion Under Spherically Symmetric Forces -- Chapter 3 Intra- and Intermolecular Potentials in Simulations -- 3.1 Introduction – Electrostatic Forces Between Atoms
Altri titoli varianti	Molecular Simulations
Record Nr.	UNINA-9911019853303321