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Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.
Fundamentals of Density Functional Theory: Recent Developments, Challenges and Future Horizons
Modern State of the Conventional DFT Method Studies and the Limits Following from the Quantum State of the System and Its Total Spin
The Density Functional Theory and Beyond: Example and Applications
Boltzmann Populations of the Fluxional Be6B11− and Chiral Be4B8 Clusters at Finite Temperatures Computed by DFT and Statistical Thermodynamics
Transformation of Drug Discovery towards Artificial Intelligence: An in Silico Approach
Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate for Spintronic Application
Pancake Bonding Seen through the Eyes of Spectroscopy
The Formation Mechanism and Structure of Organic Liquids in the DFT Challenges
Superconductivity in Materials under Extreme Conditions: An ab-initio Prediction from Density Functional Theory
Unraveling Hydrogen Bonded Clustering with Water: Density Functional Theory Perspective
Applications of Current Density Functional Theory (DFT) Methods in Polymer Solar Cells
Applications of Density Functional Theory on Heavy Metal Sensor and Hydrogen Evolution Reaction (HER)
Density Functional Theory Study of the Solvent Effects on Electronic Transition Energies of Porphyrins
Application of Density Functional Theory in Coordination Chemistry: A Case Study of Group 13 Monohalide as a Ligand
Computational Study on Optoelectronic Properties of Donor-Acceptor Type Small π-Conjugated Molecules for Organic Light-Emitting Diodes (OLEDs) and Nonlinear Optical (NLO) Applications
DFT Study of Structure and Radical Scavenging Activity of Natural Pigment Delphinidin and Derivatives
Structure-Property Relationships in Benzofurazan Derivatives: A Combined Experimental and DFT/TD-DFT Investigation