Intermolecular Interactions in Molecular Crystals Studied by ab initio Methods

1999 ◽  
pp. 235-250
Author(s):  
J. J. Novoa
Keyword(s):  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Crystals ◽  
Ab Initio Methods

The nature of intermolecular interactions in pyridinium–anion–β-hexachlorocyclohexane molecular crystals

2017 ◽  
Vol 19 (31) ◽  
pp. 20691-20698 ◽  
Author(s):  
I. G. Grosu ◽  
M. I. Rednic ◽  
M. Miclăuş ◽  
I. Grosu ◽  
A. Bende
Keyword(s):  
Quantum Chemistry ◽  
Ab Initio ◽  
Intermolecular Interactions ◽  
Molecular Crystal ◽  
Molecular Crystals ◽  
Pyridinium Cations ◽  
High Level

The nature of intermolecular interactions in different molecular crystal configurations formed by pyridinium cations, chloride or bromide anions as well as β-hexachlorocyclohexane (β-HCH) molecules has been investigated using high level ab initio quantum chemistry methods.

Determination of acidic dissociation constants of L-phenylalanyl-glycine and L-alanyl-L-alanine in water using ab initio methods

2014 ◽  
Vol 2 (42) ◽  
pp. 263-263
Author(s):  
Farhoush Kiani ◽  
Mahmoud Tajbakhsh ◽  
Fereydoon Ashrafi ◽  
Nesa Shafiei ◽  
Azar Bahadori ◽  
...  
Keyword(s):  
Ab Initio ◽  
Dissociation Constants ◽  
Ab Initio Methods ◽  
Acidic Dissociation

scholarly journals Intermolecular interactions in optical cavities: An ab initio QED study

2021 ◽  
Vol 154 (9) ◽  
pp. 094113
Author(s):  
Tor S. Haugland ◽  
Christian Schäfer ◽  
Enrico Ronca ◽  
Angel Rubio ◽  
Henrik Koch
Keyword(s):  
Ab Initio ◽  
Intermolecular Interactions ◽  
Optical Cavities

Study of the structure and stability of aqua ions La(H2O) n 3+ (n = 8, 9) by ab initio methods

2008 ◽  
Vol 53 (8) ◽  
pp. 1249-1255 ◽  
Author(s):  
V. Yu. Buz’ko ◽  
I. V. Sukhno ◽  
M. B. Buz’ko ◽  
A. A. Polushin ◽  
V. T. Panyushkin
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Structure And Stability

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2016 ◽  
Vol 52 (9) ◽  
pp. 1820-1823 ◽  
Author(s):  
Alessandro Erba ◽  
Jefferson Maul ◽  
Bartolomeo Civalleri
Keyword(s):  
Thermal Properties ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Crystals ◽  
Theoretical Framework

A multifaceted ab initio theoretical framework is presented for computing the thermal (structural, elastic, thermodynamic) properties of molecular crystals.

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