Generalized Energy-Based Fragmentation Approach for Structures and Properties of Periodic Condensed Phase Systems

Hong, Benkun; Zhao, Dongbo; Li,, Wei; Li, Shuhua

doi:10.1016/b978-0-12-821978-2.00135-5

Cited by 1 publication

(1 citation statement)

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“…Various calculations and predictions can be carried out using computational methods, for example in studying molecular system energy [70,71], gibbs free energy [64], binding energy [72], bond length and bond angle [73,74], natural bond orbitals [65], HOMO and LUMO [71,75,76], stability of the complexes [64,77], optical properties [75], and molecular dynamics studies [78]. Apart from that, this computational method can also be used to predict the electronic structure of a system and, thus, the distribution of electrons in the system [79,80].…”

Section: Computational Methods For Studying Metal-pigment Interaction...mentioning

confidence: 99%

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

Maranata,

Megantara,

Hasanah

2024

Molecules

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Metals are beneficial to life, but the presence of these elements in excessive amounts can harm both organisms and the environment; therefore, detecting the presence of metals is essential. Currently, metal detection methods employ powerful instrumental techniques that require a lot of time and money. Hence, the development of efficient and effective metal indicators is essential. Several synthetic metal detectors have been made, but due to their risk of harm, the use of natural pigments is considered a potential alternative. Experiments are needed for their development, but they are expensive and time-consuming. This review explores various computational methods and approaches that can be used to investigate metal–pigment interactions because choosing the right methods and approaches will affect the reliability of the results. The results show that quantum mechanical methods (ab initio, density functional theory, and semiempirical approaches) and molecular dynamics simulations have been used. Among the available methods, the density functional theory approach with the B3LYP functional and the LANL2DZ ECP and basis set is the most promising combination due to its good accuracy and cost-effectiveness. Various experimental studies were also in good agreement with the results of computational methods. However, deeper analysis still needs to be carried out to find the best combination of functions and basis sets.

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Section: Computational Methods For Studying Metal-pigment Interaction...mentioning

confidence: 99%

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

Maranata,

Megantara,

Hasanah

2024

Molecules

View full text Add to dashboard Cite

show abstract

Generalized Energy-Based Fragmentation Approach for Structures and Properties of Periodic Condensed Phase Systems

Cited by 1 publication

References 105 publications

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

An Update in Computational Methods for Environmental Monitoring: Theoretical Evaluation of the Molecular and Electronic Structures of Natural Pigment–Metal Complexes

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