Meet the editor

Dr. Daniel Glossman-Mitnik is currently a Titular Researcher at the Centro de Investigación en Materiales Avanzados (CIMAV), Chihuahua, Mexico, as well as a National Researcher of Level III at the Consejo Nacional de Ciencia y Tecnología, Mexico. His research interest focuses on computational chemistry and molecular modeling of diverse systems of pharmacological, food, and alternative energy interests by resorting to DFT and Conceptual

DFT. He has authored a coauthored more than 255 peer-reviewed papers, 32 book chapters, and 2 edited books. He has delivered speeches at many international and domestic conferences. He serves as a reviewer for more than eighty international journals, books, and research proposals as well as an editor for special issues of renowned scientific journals.

Contents

**Section 1**

*by Ilya G. Kaplan*

*by Mohamed Barhoumi*

Thermodynamics

*and Jose Luis Cabellos*

An *in Silico* Approach *by Ruby Srivastava*

for Spintronic Application

*Sajad Ahmed Dar and Vipul Srivastava*

**Section 2**

Challenges and Future Horizons

*Deeba Afzal, Faryal Idrees and Raice Ahmad*

Boltzmann Populations of the Fluxional Be6B11−

*Edgar Paredes-Sotelo, Gerardo Martinez-Guajardo* 

**Preface XIII**

Recent Advances **1**

**Chapter 1 3**

**Chapter 2 19**

**Chapter 3 37**

**Chapter 4 55**

New Perspectives **81**

**Chapter 5 83**

**Chapter 6 95**

and Chiral Be4B8

Fundamentals of Density Functional Theory: Recent Developments,

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

Clusters at Finite Temperatures Computed by DFT and Statistical

Transformation of Drug Discovery towards Artificial Intelligence:

Ferromagnetism in Mn and Fe Doped LuN: A Potential Candidate

*by Ramesh Sharma, Jisha Annie Abraham, Jagadish Chandra Mahato,* 

*by Carlos Emilano Buelna-Garcia, Cesar Castillo-Quevedo,* 

*by Muhammad Aamir Iqbal, Naila Ashraf, Wajeehah Shahid,* 
