Results 91 to 100 of about 11,852,044 (174)

Development of more accurate computational methods within linear-scaling density functional theory

Kohn-Sham Density Functional Theory (DFT) provides a method for electronic structure calculations applicable to a wide variety of systems. Traditional implementations of DFT are cubic-scaling which limits the size of the systems that can be studied ...
Hill, Quintin
core   +1 more source

Structural optimization of molecular clusters with density functional theory combined with basin hopping [PDF]

Identifying the energy minima of molecular clusters is a challenging problem. Traditionally, search algorithms such as simulated annealing, genetic algorithms, or basin hopping are usually used in conjunction with empirical force fields.
Besley, Nicholas A., Do, Hainam
core   +1 more source

Molecular insights into Herniarin: Structural, spectroscopic, electronic and thermodynamic characterization via Density Functional Theory

Himalayan Physics
In this study, Herniarin molecule were investigated using Density Functional Theory at the B3LYP/6-311++G(d,p) level. The optimized geometry exhibited energy of -16645.48 eV and a dipole moment of 6.57 Debye, indicating molecular polarity. The calculated bond lengths and angles showed good agreement with experimental data for coumarin analogs ...
Dipak Thapa, Krishna Bahadur Rai, Bishal Pandey, Madhav Prasad Ghimire   +3 more
openaire   +1 more source

Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides

Science and Technology of Advanced Materials
Organic excess electron compounds with significant nonlinear optical (NLO) properties are widely employed in optoelectronic applications. Herein, single-alkali metals with diaza[2.2.2] cryptand (M@crypt,M=Li, Na, and K) are investigated for ...
Atazaz Ahsin, Aamna Qamar, Qing Lu, Wensheng Bian   +3 more
doaj   +1 more source

A Study of Vitrified Nuclear Wasteforms by Molecular Dynamics, Electron Microscopy and Raman Spectroscopy [PDF]

, 2015
In this study an attempt is made to create molecular dynamics (MD) models of borate glass, alkali borosilicate glasses, and UK vitreous High Level Radioactive Wasteforms.
Magnox Ltd, Goodman, Barrie J.
core  

Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment

Scientific Reports
The unique potential of fullerene C60 for various biological applications has ignited significant interest. However, its inherent non-polarity poses a critical challenge for its effective integration within biological systems.
Omid Moztarzadeh, Morteza Jamshidi, Avat Arman Taherpour, Vaclav Babuska   +3 more
doaj   +1 more source

Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective. [PDF]

Struct Chem, 2020
Acharjee N.
europepmc   +1 more source

A molecular density functional theory for the study of electron transfer reactions in realistic systems

Une théorie de la fonctionnelle de la densité moléculaire pour l’étude de réactions de transfert d’électrons dans des systèmes réalistes Le développement et la vérification de la théorie fonctionnelle de la densité moléculaire (MDFT) est effectuée dans cette thèse dans le but d'étudier des réactions électrochimiques réalistes de ...
openaire   +2 more sources

A Molecular Electron Density Theory Study of the Domino [4+2]/[3+2] Cycloaddition Leading to a Tricyclic 1,2-Oxazine Nitrones. [PDF]

Molecules
Kącka-Zych A, Domingo LR.
europepmc   +1 more source

Electrophilic allenes participate in polar Diels-Alder reactions: study of the reactivity and site-, regio- and stereoselectivity from a molecular electron density theory perspective. [PDF]

RSC Adv
Bigosińska A, Gondek D, Domingo LR, Kącka-Zych A.   +3 more
europepmc   +1 more source