Analysis of the structural and vibrational properties of RNA building blocks by means of neutron inelastic scattering and density functional theory calculations

2000 ◽  
Vol 261 (1-2) ◽  
pp. 217-237 ◽  
Author(s):  
Marie-Pierre Gaigeot ◽  
Nicolas Leulliot ◽  
Mahmoud Ghomi ◽  
Hervé Jobic ◽  
Christian Coulombeau ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Inelastic Scattering ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Neutron Inelastic Scattering

scholarly journals Spectroscopic identification of fragment ions of DNA/RNA building blocks: the case of pyrimidine

2020 ◽  
Vol 22 (30) ◽  
pp. 17275-17290
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Functional Theory ◽  
Fragment Ions ◽  
Sequential Loss ◽  
Spectroscopic Identification

The structure of the predominant fragments of the fundamental pyrimidine cation arising from sequential loss of HCN are identified by infrared spectroscopy of tagged ions and dispersion-corrected density functional theory calculations.

scholarly journals Microhydration of protonated biomolecular building blocks: protonated pyrimidine

2020 ◽  
Vol 22 (23) ◽  
pp. 13092-13107
Author(s):  
Kuntal Chatterjee ◽  
Otto Dopfer
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Protonation Site ◽  
Functional Theory

The protonation site and evolution of the hydration network in microsolvated protonated pyrimidine clusters, H+Pym–(H2O)n with n = 1–4, has been explored by infrared spectroscopy and density functional theory calculations.

scholarly journals Physicochemical Insight into Coordination Systems Obtained from Copper(II) Bromoacetate and 1,10-Phenanthroline

Molecules ◽  
2020 ◽  
Vol 25 (22) ◽  
pp. 5324
Author(s):  
Ewelina Krejner ◽  
Tomasz Sierański ◽  
Marcin Świątkowski ◽  
Marta Bogdan ◽  
Rafał Kruszyński
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Building Blocks ◽  
Radiation Absorption ◽  
Ir Absorption ◽  
Bromoacetic Acid ◽  
Functional Theory ◽  
Hirshfeld Analysis ◽  
Coordination Systems

Two different coordination compounds of copper were synthesized from the same building blocks (1,10-phenanthroline, bromoacetate anions, and copper cations). The synthesis parameters were carefully designed and evaluated to allow the change of the resulting compounds molecular structure, i.e., formation of mononuclear (bromoacetato-O,O’)(bromoacetato-O)aqua(1,10-phenanthroline-N,N’)copper(II) and dinuclear (μ-bromido-1:2κ2)bis(μ-bromoacetato-1κO,2κO’)bis(1,10-phenanthroline-N,N’)dicopper(II) bromoacetate bromoacetic acid solvate. The crystal, molecular and supramolecular structures of the studied compounds were determined and evaluated in Hirshfeld analysis. The UV-Vis-IR absorption and thermal properties were studied and discussed. For the explicit determination of the influence of compounds structure on radiation absorption in UV-Vis range, density functional theory and time-dependent density functional theory calculations were performed.

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.

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