| PTCP Aim and Scope |
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v | |
| Preface |
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vii | |
| Obituary: Sir Harold W. Kroto (1939-2016) |
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xv | |
| Obituary: Yves Chauvin (1930-2015) |
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xix | |
| Obituary: Christiane Bonnelle (1930-2016) |
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xxiii | |
| Obituary: Rossen Pavlov (1947-2016) |
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xxvii | |
| Presenting the Hosts' Radioisotopes Production Laboratory at the Institute for Nuclear Research and Nuclear Energy |
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xxxi | |
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Part I Quantum Methodology |
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Towards the Inclusion of Dissipative Effects in Quantum Time-Dependent Mean-Field Theories |
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3 | (14) |
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On the Ordering of Orbital Energies in the ROHF Method: Koopmans' Theorem versus Aufbau Principle |
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17 | (22) |
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Spin Effects in sp2 Nanocarbons in the Light of Unrestricted Hartree-Fock Approach and Spin-Orbit Coupling Theory |
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39 | (26) |
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Population Analyses Based on Ionic Partition of Overlap Distributions |
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65 | (10) |
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Topological Quantum Computation with Non-Abelian Anyons in Fractional Quantum Hall States |
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75 | (22) |
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Part II Structure and Dynamics |
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Rb2(3Σ+) Dimer Interacting with He Atoms: Quantum Structures of Small Clusters and Reactive Scattering Calculations: Rb + RbHe→Rb2(3Σ+,v) + He at Ultralow and Intermediate Energies |
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97 | (22) |
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Water Structuring at Non-Polar Fluid Interfaces |
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119 | (20) |
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Molecular Design of Organometallic Materials: Effect of the Metallophilic Interactions, Ligand, Metal, and Oxidation State |
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139 | (20) |
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Electrodynamical and Quantum Chemical Modelling of Electrochemical and Catalytic Processes on Metals and Semiconductors: A Review |
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159 | (10) |
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Non-Linear Chaotic Dynamics of Quantum Systems: Molecules in an Electromagnetic Field and Laser Systems |
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169 | (12) |
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Landau Quantisation of Electron Motion in the Crust of Highly Magnetised Neutron Stars |
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181 | (14) |
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Part III Atomic and Molecular Properties |
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Electronic and Nuclear Dynamics for a Non-Equilibrium Electronic State: The Ultrafast Pumping of N2 |
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195 | (14) |
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On the Inter-Ring Torsion Potential of 2,2-Bithiophene: A Review of Open Problems and Current Proposals |
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209 | (22) |
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Theoretical Exploration of the Vibrational Structure and IVR of S0 Thiophosgene at High Excitation Energies |
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231 | (20) |
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Why is the "Donor-Acceptor" Stretching a sine qua non in Understanding the Vibrational Signatures of Ionic Hydrogen Bonds? |
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251 | (20) |
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Relativistic Many-Body Perturbation Theory Calculations of the Hyperfine Structure and Oscillator Strength Parameters for Some Heavy Element Atoms and Ions |
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271 | (12) |
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Effects of Isotope Characteristics on the Electron System Ground State Energy of Helium-Like Ions |
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283 | (20) |
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Part IV Biochemistry and Biophysics |
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Computational Study of Michellamines: Naphthylisoquinoline Alkaloids with Anti-HIV Activity |
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303 | (14) |
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Integrated Computational Studies on Mutational Effects of a Nylon-Degrading Enzyme |
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317 | (14) |
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Damage Induced by Proton Collisions on Building Blocks of Life |
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331 | (10) |
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Marie-Christine Bacchus-Montabonel |
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How Can the Green Sulfur Bacteria in the Depths of the Black Sea Use Quantum Computing for Light Harvesting? |
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341 | (20) |
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Part V Fundamental Theory |
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The Dirac Operator in Quantum Chemistry and Physics |
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361 | (14) |
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A Coherent Resonant Cosmology Approach and its Implications in Microphysics and Biophysics |
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375 | (34) |
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The Origin and Evolution of Complex Enough Systems in Biology |
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409 | (30) |
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| Author Index |
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439 | (2) |
| Subject Index |
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441 | |
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