1  Cover

      2  Title Page

      3  Copyright

      4  LIST OF CONTRIBUTORS

      5  PREFACE

      6  CONTRIBUTORS TO PREVIOUS VOLUMES

      7  1 NON‐DETERMINISTIC GLOBAL STRUCTURE OPTIMIZATION: AN INTRODUCTORY TUTORIAL LIST OF ABBREVIATIONS INTRODUCTION A CLOSER LOOK AT SOME NDGO BACKGROUND DETAILS GENERAL GUIDELINES FOR NDGO APPLICATIONS RECENT HIGHLIGHTS REFERENCES Notes

      8  2 DENSITY FUNCTIONAL TIGHT BINDING CALCULATIONS FOR PROBING ELECTRONIC‐EXCITED STATES OF LARGE SYSTEMS INTRODUCTION REAL‐TIME TIME‐DEPENDENT DFTB (RT‐TDDFTB) DFTB‐BASED NONADIABATIC ELECTRON DYNAMICS COMPUTATIONAL DETAILS AN EXAMPLE ON CHARGE TRANSFER DYNAMICS IN ORGANIC PHOTOVOLTAICS CONCLUSION AND OUTLOOK ACKNOWLEDGMENTS REFERENCES

      9  3 ADVANCES IN THE MOLECULAR SIMULATION OF MICROPHASE FORMERS INTRODUCTION SIMULATING PERIODIC MICROPHASES SIMULATIONS OF DISORDERED MICROPHASES MICROPHASE FORMERS SOLVED BY MOLECULAR SIMULATIONS CONCLUSION 3.A FREE ENERGY OF AN IDEAL GAS IN A FIELD 3.B CONSTANT PRESSURE SIMULATIONS OF PARTICLES IN A FIELD 3.C VIRIAL COEFFICIENTS OF PARTICLES IN A FIELD ACKNOWLEDGMENTS REFERENCES

      10  4 MOLECULAR SIMULATIONS OF DEEP EUTECTIC SOLVENTS: A PERSPECTIVE ON STRUCTURE, DYNAMICS, AND PHYSICAL PROPERTIES INTRODUCTION DEEP EUTECTIC SOLVENTS MOLECULAR SIMULATION METHODS PHYSICAL PROPERTIES THERMODYNAMIC PROPERTIES TRANSPORT PROPERTIES DEEP EUTECTIC SOLVENT STRUCTURE APPLICATION OF DES THROUGH SIMULATION SUMMARY ACKNOWLEDGMENTS REFERENCES NOTE

      11  INDEX

      12  WILEY END USER LICENSE AGREEMENT

      1 Chapter 1TABLE 1 Computation Wallclock Times (Rounded) to be Expected for Calculation...

      2 Chapter 3TABLE 1 Measures of Occupancy

      3 Chapter 4TABLE 1 Estimated Relative Contribution of Hydrogen Bonding Present in CCEtg...TABLE 2 Classification of DES Based on the General Formula Cat⁺X⁻ TABLE 3 Deep Eutectic Solvents Composed of Choline Chloride (ChCl) and a Hy...TABLE 4 Evaluation of Different Charge Schemes for ChCl–levulinic Acid DES ...TABLE 5 Comparison of DES Bulk Properties from Atomistic MD Simulations usi...TABLE 6 Comparison of Average Volume Expansivityα_P × 10⁴ (K⁻¹...TABLE 7 Comparison of Surface Tension (mN/m) for Deep Eutectic Solvents.TABLE 8 Comparison ofC_p (J/mol K) for Deep Eutectic Solvents.TABLE 9 Calculated and Experimental Viscosities (cP) at Various Temperature...TABLE 10 Viscosity Calculation Methods Utilized in DES Simulations.TABLE 11 Calculated Self‐Diffusion Coefficients (D⁺ and D^HBD at 10⁻¹¹...TABLE 12 Average Coordination Number (N_coord) and Position (Å) of the First...TABLE 13 Position of the First Peak in the COM Radial Distribution Function...TABLE 14 Position of the First Peak in the COM Radial Distribution Function...TABLE 15 List of Hydrogen Bond Criteria for Various DES Systems.

      1 Chapter 1FIGURE 1 If 4 coordinate values per DOF have to be checked, a two‐dimensiona...

      2 Chapter 2FIGURE 1 Time‐dependent dipole moment for a naphthalene molecule obtained by...FIGURE 2 (a) Damped time‐dependent dipole moment for a naphthalene molecule,...FIGURE 3 Time‐dependent dipole moment for a naphthalene molecule obtained