Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

2015 ◽  
Vol 119 (14) ◽  
pp. 3535-3544 ◽  
Author(s):  
A. Domínguez ◽  
T. A. Niehaus ◽  
T. Frauenheim
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Tight Binding ◽  
Bond Energies ◽  
Tight Binding Method ◽  
Hydrogen Bond Energies

A DFT-D study on the stability and intramolecular interactions of the energetic salts of 3,6-dihydrazido-1,2,4,5-tetrazine

2016 ◽  
Vol 94 (1) ◽  
pp. 28-34
Author(s):  
Xueli Zhang ◽  
Xuedong Gong
Keyword(s):  
Hydrogen Bond ◽  
Density Functional ◽  
Lattice Energy ◽  
Intramolecular Interactions ◽  
Bond Energies ◽  
Dispersion Energy ◽  
Linear Relationships ◽  
The Stability ◽  
Intramolecular Hydrogen ◽  
Hydrogen Bond Energies

Structures of the salts I–IV formed by 3,6-dihydrazido-1,2,4,5-tetrazine with HNO3, HN(NO2)2, HClO4, and HC(NO2)3, respectively, were studied using dispersion-corrected density functional theory. The intramolecular hydrogen bond energies of I–IV were estimated using the quantum theory of atoms in molecules. The total hydrogen bond energies (EH,tot) have the order of I (65.60 kcal/mol) > II (46.24 kcal/mol) > III (39.13 kcal/mol) > IV (19.68 kcal/mol). In addition, the charge transfer (q), binding energy (Eb), lattice energy (HL), dispersion energy (Edis), and second-order perturbation energy (E2) were evaluated for studying the intramolecular interactions between the cation and anion. Linear relationships exist between any two of EH,tot, qtot, Eb, and E2,tot. HLs have the same variation trend as h50s (characteristic height) and may be used as the indicator of impact sensitivity. The HOMOs and LUMOs of I–IV are derived from the HOMOs of the isolated anions and the LUMOs of the isolated cations, respectively. Ultraviolet spectra of I–IV have the strongest absorptions at around 442, 445, 427, and 587 nm, respectively. The excitations HOMO→LUMO to HOMO–7→LUMO play important roles in the first three excited states.

Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra

2004 ◽  
Vol 121 (11) ◽  
pp. 5171-5178 ◽  
Author(s):  
Henryk A. Witek ◽  
Keiji Morokuma ◽  
Anna Stradomska
Keyword(s):  
Charge Density ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Density Functional ◽  
Tight Binding ◽  
The Self ◽  
Self Consistent ◽  
Tight Binding Method

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method

2004 ◽  
Vol 121 (11) ◽  
pp. 5163-5170 ◽  
Author(s):  
Henryk A. Witek ◽  
Stephan Irle ◽  
Keiji Morokuma
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Tight Binding ◽  
Second Order ◽  
The Self ◽  
Self Consistent ◽  
Tight Binding Method ◽  
Derivatives Of

Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

An ab initio Study on the Hydrogen Bond Energies of Nucleic Acid Basepairs: Adenine-Uracil Watson-Crick and Guanine-Uracil Wobble Basepairs

Heterocycles ◽  
2000 ◽  
Vol 52 (3) ◽  
pp. 1047 ◽  
Author(s):  
Tadafumi Uchimaru ◽  
Shun-ichi Kawahara
Keyword(s):  
Hydrogen Bond ◽  
Nucleic Acid ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Bond Energies ◽  
Hydrogen Bond Energies
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