Density Functional Calculations - Recent Progresses of Theory and Application
Latest Publications

TOTAL DOCUMENTS

(FIVE YEARS 0)

H-INDEX

(FIVE YEARS 0)

Published By Intech

9781789231328, 9781789231335

Latest Documents Most Cited Documents Contributed Authors Related Sources Related Keywords

Constricted Variational Density Functional Theory Approach to the Description of Excited States

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.70932 ◽

2018 ◽

Author(s):

Florian Senn ◽

Issaka Seidu ◽

Young Choon Park

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Theory Approach ◽

Functional Theory

Download Full-text

DFT Calculations and Statistical Mechanics Applied to Isomerization of Pseudosaccharins

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.70933 ◽

2018 ◽

Author(s):

Zuriel Natanael Cisneros-García ◽

David Alejandro Hernández-Velázquez ◽

Francisco J. Tenorio ◽

Jaime Gustavo Rodríguez-Zavala

Keyword(s):

Statistical Mechanics ◽

Dft Calculations

Download Full-text

Carbon Nanotubes: Molecular and Electronic Properties of Regular and Defective Structures

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.70934 ◽

2018 ◽

Author(s):

María Leonor Contreras Fuentes ◽

Roberto Rozas Soto

Keyword(s):

Carbon Nanotubes ◽

Electronic Properties

Download Full-text

Elastic Constants and Homogenized Moduli of Monoclinic Structures Based on Density Functional Theory

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.72301 ◽

2018 ◽

Author(s):

Jia Fu

Keyword(s):

Density Functional Theory ◽

Elastic Constants ◽

Density Functional ◽

Functional Theory

Download Full-text

Application of Density Functional Theory in Soil Science

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.74079 ◽

2018 ◽

Author(s):

Jiena Yun ◽

Qian Wang ◽

Chang Zhu ◽

Gang Yang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Soil Science ◽

Functional Theory

Download Full-text

Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p- Nitrophenol Reduction: A DFT

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.72097 ◽

2018 ◽

Cited By ~ 1

Author(s):

Madhulata Shukla ◽

Indrajit Sinha

Keyword(s):

Silver Cluster ◽

Catalytic Activation ◽

Nitrophenol Reduction ◽

Gold Silver

Download Full-text

Mechanistic Study on the Formation of Compounds from Thioureas

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.73664 ◽

2018 ◽

Author(s):

Warjeet S. Laitonjam ◽

Lokendrajit Nahakpam

Keyword(s):

Mechanistic Study

Download Full-text

Spectroscopy, Substituent Effects, and Reaction Mechanisms

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.70751 ◽

2018 ◽

Author(s):

Burkhard Kirste

Keyword(s):

Reaction Mechanisms ◽

Substituent Effects

Download Full-text

The DFT+U: Approaches, Accuracy, and Applications

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.72020 ◽

2018 ◽

Cited By ~ 9

Author(s):

Sarah A. Tolba ◽

Kareem M. Gameel ◽

Basant A. Ali ◽

Hossam A. Almossalami ◽

Nageh K. Allam

Download Full-text

Spectral Calculations with DFT

Density Functional Calculations - Recent Progresses of Theory and Application ◽

10.5772/intechopen.71080 ◽

2018 ◽

Author(s):

Ataf Ali Altaf ◽

Samia Kausar ◽

Amin Badshah

Download Full-text

Density Functional Calculations - Recent Progresses of Theory and ApplicationLatest Publications

TOTAL DOCUMENTS

H-INDEX

Published By Intech

Constricted Variational Density Functional Theory Approach to the Description of Excited States

DFT Calculations and Statistical Mechanics Applied to Isomerization of Pseudosaccharins

Carbon Nanotubes: Molecular and Electronic Properties of Regular and Defective Structures

Elastic Constants and Homogenized Moduli of Monoclinic Structures Based on Density Functional Theory

Application of Density Functional Theory in Soil Science

Catalytic Activation of PVP-Stabilized Gold/Silver Cluster on p- Nitrophenol Reduction: A DFT

Mechanistic Study on the Formation of Compounds from Thioureas

Spectroscopy, Substituent Effects, and Reaction Mechanisms

The DFT+U: Approaches, Accuracy, and Applications

Spectral Calculations with DFT

Density Functional Calculations - Recent Progresses of Theory and Application
Latest Publications