Geometrical and Vibrational Properties of Nucleic Acid Constituents Interacting with Explicit Water Molecules as Analyzed by Density Functional Theory Calculations. 1. Uracil +nwH2O (nw= 1,...,7)

2001 ◽  
Vol 105 (21) ◽  
pp. 5007-5017 ◽  
Author(s):  
Marie-Pierre Gaigeot ◽  
Mahmoud Ghomi
Keyword(s):  
Density Functional Theory ◽  
Nucleic Acid ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
Water Molecules ◽  
Functional Theory ◽  
Explicit Water

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

Microscopic evidence for the dissociation of water molecules on cleaved GaN(11̄00)

2018 ◽  
Vol 20 (2) ◽  
pp. 1261-1266 ◽  
Author(s):  
Shih-Yu Wu ◽  
Liang-Wei Lang ◽  
Pei-Yang Cai ◽  
Yun-Wen Chen ◽  
Yu-Ling Lai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory ◽  
Microscopic Evidence

The dissociation of water molecules absorbed on a cleaved non-polar GaN(11̄00) surface was studied primarily with synchrotron-based photoemission spectra and density-functional-theory calculations.

Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

2009 ◽  
Vol 130 (20) ◽  
pp. 204501 ◽  
Author(s):  
Mouna Ben Yahia ◽  
Frédéric Lemoigno ◽  
Thomas Beuvier ◽  
Jean-Sébastien Filhol ◽  
Mireille Richard-Plouet ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
Functional Theory

Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16

2020 ◽  
Vol 22 (46) ◽  
pp. 27255-27262
Author(s):  
Peter L. Rodríguez-Kessler ◽  
Adán R. Rodríguez-Domínguez ◽  
Desmond MacLeod Carey ◽  
Alvaro Muñoz-Castro
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Structural Characterization ◽  
Density Functional ◽  
Global Minimum ◽  
Density Functional Theory Calculations ◽  
Silver Clusters ◽  
Vibrational Properties ◽  
Functional Theory

In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT).

scholarly journals High pressure structural behaviour of 5,5′-bitetrazole-1,1′-diolate based energetic materials: a comparative study from first principles calculations

RSC Advances ◽  
2020 ◽  
Vol 10 (42) ◽  
pp. 24867-24876
Author(s):  
B. Moses Abraham
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
First Principles ◽  
Energetic Materials ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Structural Behaviour ◽  
Functional Theory

We report the high pressure structural and vibrational properties of 5,5′-bitetrazole-1,1′-diolate based energetic ionic salts via dispersion-corrected density functional theory calculations.

Vibrational properties of Ti3C2and Ti3C2T2(T = O, F, OH) monosheets by first-principles calculations: a comparative study

2015 ◽  
Vol 17 (15) ◽  
pp. 9997-10003 ◽  
Author(s):  
Tao Hu ◽  
Jiemin Wang ◽  
Hui Zhang ◽  
Zhaojin Li ◽  
Minmin Hu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Functional Theory

Structural and vibrational properties of emerging Ti3C2and T-terminated Ti3C2T2(T = O, F, OH) monosheets are studied by density functional theory calculations.

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