Pratim Kumar Chattaraj is an Institute Chair Professor, Department of Chemistry, Indian Institute of Technology Kharagpur, India and a J.C. Bose National Fellow. His research focuses on density functional theory, ab-initio calculations, nonlinear dynamics and aromaticity in metal clusters.Debdutta Chakraborty is a Research Associate in the Department of Chemistry at Katholieke Universiteit Leuven, Belgium. His research focus is on computational quantum chemistry, direct dynamics simulations, atmospheric chemistry and quantum trajectories.

• Preface xvList of Contributors xvii1 Effect of Confinement on the Translation-Rotation Motion of Molecules: The Inelastic Neutron Scattering Selection Rule 1L. William Poirier2 Pressure-Induced Phase Transitions 25Wojciech Grochala3 Conceptual DFT and Confinement 49Paul Geerlings, David J.Tozer, and Frank De Proft4 Electronic Structure of Systems Confined by Several Spatial Restrictions 69Juan-José García-Miranda, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Michael-Adán Martínez-Sánchez, Marcos Rivera-Almazo, and Rubicelia Vargas5 Unveiling the Mysterious Mechanisms of Chemical Reactions 81Soledad Gutiérrez-Oliva, Silvia Díaz, and Alejandro Toro-Labbé6 A Perspective on the So-Called Dual Descriptor 99F. Guégan, L. Merzoud, H. Chermette, and C. Morell7 Molecular Electrostatic Potentials: Significance and Applications 113Peter Politzer and Jane S. Murray8 Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory 135E. Chamorro and P.Pérez9 Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View 167Swapan K. Ghosh10 Softness Kernel and Nonlinear Electronic Responses 179Patrick Senet11 Conceptual Density Functional Theory in the Grand Canonical Ensemble 191José L. Gázquez, Marco Franco-Pérez, Paul W. Ayers, and Alberto Vela12 Effect of Confinement on the Optical Response Properties of Molecules 213Wojciech Bartkowiak, Marta Choluj, and Justyna Kozlowska13 A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules 225Dongbo Zhao, Meng Li, Xin He, Bin Wang, Chunying Rong, Pratim K. Chattaraj, and Shubin Liu14 Confinement Induced Chemical Bonding: Case of Noble Gases 239Sudip Pan, Gabriel Merino, and Lili Zhao15 Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties 263Mahesh Kumar Ravva, Ravinder Pawar, Shyam Vinod Kumar Panneer, Venkata Surya Kumar Choutipalli, and Venkatesan Subramanian16 Effect of Confinement on Gas Storage Potential and Catalytic Activity 273Debdutta Chakraborty, Sukanta Mondal, Ranjita Das, and Pratim Kumar Chattaraj17 Engineering the Confined Space of MOFs for Heterogeneous Catalysis of Organic Transformations 293Tapan K. Pal, Dinesh De, and Parimal K. Bharadwaj18 Controlling Excited State Chemistry of Organic Molecules in Water Through Incarceration 335V. Ramamurthy19 Effect of Confinement on the Physicochemical Properties of Chromophoric Dyes/Drugs with Cucurbit[n]uril: Prospective Applications 371J. Mohanty, N. Barooah, and A.C. Bhasikuttan20 Box-Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host-Guest Complexes from Computational Methods 395Giovanni F. Caramori and Alvaro Muñoz-CastroAcknowledgments 410References 411Index 417

Pratim Kumar Chattaraj is an Institute Chair Professor, Department of Chemistry, Indian Institute of Technology Kharagpur, India and a J.C. Bose National Fellow. His research focuses on density functional theory, ab-initio calculations, nonlinear dynamics and aromaticity in metal clusters.Debdutta Chakraborty is a Research Associate in the Department of Chemistry at Katholieke Universiteit Leuven, Belgium. His research focus is on computational quantum chemistry, direct dynamics simulations, atmospheric chemistry and quantum trajectories.

• Preface xvList of Contributors xvii1 Effect of Confinement on the Translation-Rotation Motion of Molecules: The Inelastic Neutron Scattering Selection Rule 1L. William Poirier2 Pressure-Induced Phase Transitions 25Wojciech Grochala3 Conceptual DFT and Confinement 49Paul Geerlings, David J.Tozer, and Frank De Proft4 Electronic Structure of Systems Confined by Several Spatial Restrictions 69Juan-José García-Miranda, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Michael-Adán Martínez-Sánchez, Marcos Rivera-Almazo, and Rubicelia Vargas5 Unveiling the Mysterious Mechanisms of Chemical Reactions 81Soledad Gutiérrez-Oliva, Silvia Díaz, and Alejandro Toro-Labbé6 A Perspective on the So-Called Dual Descriptor 99F. Guégan, L. Merzoud, H. Chermette, and C. Morell7 Molecular Electrostatic Potentials: Significance and Applications 113Peter Politzer and Jane S. Murray8 Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory 135E. Chamorro and P.Pérez9 Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View 167Swapan K. Ghosh10 Softness Kernel and Nonlinear Electronic Responses 179Patrick Senet11 Conceptual Density Functional Theory in the Grand Canonical Ensemble 191José L. Gázquez, Marco Franco-Pérez, Paul W. Ayers, and Alberto Vela12 Effect of Confinement on the Optical Response Properties of Molecules 213Wojciech Bartkowiak, Marta Choluj, and Justyna Kozlowska13 A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules 225Dongbo Zhao, Meng Li, Xin He, Bin Wang, Chunying Rong, Pratim K. Chattaraj, and Shubin Liu14 Confinement Induced Chemical Bonding: Case of Noble Gases 239Sudip Pan, Gabriel Merino, and Lili Zhao15 Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties 263Mahesh Kumar Ravva, Ravinder Pawar, Shyam Vinod Kumar Panneer, Venkata Surya Kumar Choutipalli, and Venkatesan Subramanian16 Effect of Confinement on Gas Storage Potential and Catalytic Activity 273Debdutta Chakraborty, Sukanta Mondal, Ranjita Das, and Pratim Kumar Chattaraj17 Engineering the Confined Space of MOFs for Heterogeneous Catalysis of Organic Transformations 293Tapan K. Pal, Dinesh De, and Parimal K. Bharadwaj18 Controlling Excited State Chemistry of Organic Molecules in Water Through Incarceration 335V. Ramamurthy19 Effect of Confinement on the Physicochemical Properties of Chromophoric Dyes/Drugs with Cucurbit[n]uril: Prospective Applications 371J. Mohanty, N. Barooah, and A.C. Bhasikuttan20 Box-Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host-Guest Complexes from Computational Methods 395Giovanni F. Caramori and Alvaro Muñoz-CastroAcknowledgments 410References 411Index 417

Pratim Kumar Chattaraj is an Institute Chair Professor, Department of Chemistry, Indian Institute of Technology Kharagpur, India and a J.C. Bose National Fellow. His research focuses on density functional theory, ab-initio calculations, nonlinear dynamics and aromaticity in metal clusters.Debdutta Chakraborty is a Research Associate in the Department of Chemistry at Katholieke Universiteit Leuven, Belgium. His research focus is on computational quantum chemistry, direct dynamics simulations, atmospheric chemistry and quantum trajectories.

• Preface xvList of Contributors xvii1 Effect of Confinement on the Translation-Rotation Motion of Molecules: The Inelastic Neutron Scattering Selection Rule 1L. William Poirier2 Pressure-Induced Phase Transitions 25Wojciech Grochala3 Conceptual DFT and Confinement 49Paul Geerlings, David J.Tozer, and Frank De Proft4 Electronic Structure of Systems Confined by Several Spatial Restrictions 69Juan-José García-Miranda, Jorge Garza, Ilich A. Ibarra, Ana Martínez, Michael-Adán Martínez-Sánchez, Marcos Rivera-Almazo, and Rubicelia Vargas5 Unveiling the Mysterious Mechanisms of Chemical Reactions 81Soledad Gutiérrez-Oliva, Silvia Díaz, and Alejandro Toro-Labbé6 A Perspective on the So-Called Dual Descriptor 99F. Guégan, L. Merzoud, H. Chermette, and C. Morell7 Molecular Electrostatic Potentials: Significance and Applications 113Peter Politzer and Jane S. Murray8 Chemical Reactivity Within the Spin-Polarized Framework of Density Functional Theory 135E. Chamorro and P.Pérez9 Chemical Binding and Reactivity Parameters: A Unified Coarse Grained Density Functional View 167Swapan K. Ghosh10 Softness Kernel and Nonlinear Electronic Responses 179Patrick Senet11 Conceptual Density Functional Theory in the Grand Canonical Ensemble 191José L. Gázquez, Marco Franco-Pérez, Paul W. Ayers, and Alberto Vela12 Effect of Confinement on the Optical Response Properties of Molecules 213Wojciech Bartkowiak, Marta Choluj, and Justyna Kozlowska13 A Density Functional Theory Study of Confined Noble Gas Dimers in Fullerene Molecules 225Dongbo Zhao, Meng Li, Xin He, Bin Wang, Chunying Rong, Pratim K. Chattaraj, and Shubin Liu14 Confinement Induced Chemical Bonding: Case of Noble Gases 239Sudip Pan, Gabriel Merino, and Lili Zhao15 Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties 263Mahesh Kumar Ravva, Ravinder Pawar, Shyam Vinod Kumar Panneer, Venkata Surya Kumar Choutipalli, and Venkatesan Subramanian16 Effect of Confinement on Gas Storage Potential and Catalytic Activity 273Debdutta Chakraborty, Sukanta Mondal, Ranjita Das, and Pratim Kumar Chattaraj17 Engineering the Confined Space of MOFs for Heterogeneous Catalysis of Organic Transformations 293Tapan K. Pal, Dinesh De, and Parimal K. Bharadwaj18 Controlling Excited State Chemistry of Organic Molecules in Water Through Incarceration 335V. Ramamurthy19 Effect of Confinement on the Physicochemical Properties of Chromophoric Dyes/Drugs with Cucurbit[n]uril: Prospective Applications 371J. Mohanty, N. Barooah, and A.C. Bhasikuttan20 Box-Shaped Hosts: Evaluation of the Interaction Nature and Host Characteristics of ExBox Derivatives in Host-Guest Complexes from Computational Methods 395Giovanni F. Caramori and Alvaro Muñoz-CastroAcknowledgments 410References 411Index 417