Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics
AT Hagler - Journal of computer-aided molecular design, 2019 - Springer
In the previous paper, we reviewed the origins of energy based calculations, and the early
science of FF development. The initial efforts spanning the period from roughly the early …
science of FF development. The initial efforts spanning the period from roughly the early …
Some opinions on MD-based vibrational spectroscopy of gas phase molecules and their assembly: An overview of what has been achieved and where to go
MP Gaigeot - Spectrochimica Acta Part A: Molecular and …, 2021 - Elsevier
We hereby review molecular dynamics simulations for anharmonic gas phase spectroscopy
and provide some of our opinions of where the field is heading. With these new directions …
and provide some of our opinions of where the field is heading. With these new directions …
The effect of pore structure in ethane-selective metal-organic frameworks for ethylene purification
Separation of ethylene from ethane is of great importance in petrochemical industry.
Adsorptive separation making use of porous materials such as metal-organic frameworks …
Adsorptive separation making use of porous materials such as metal-organic frameworks …
Efficient π electrons delocalization in prospective push–pull non-linear optical chromophore 4-[N, N-dimethylamino]-4′-nitro stilbene (DANS): A vibrational …
A comprehensive investigation on the intramolecular charge transfer (ICT) of an efficient π-
conjugated potential push–pull NLO chromophore, 4-[N, N-dimethylamino]-4′-nitro stilbene …
conjugated potential push–pull NLO chromophore, 4-[N, N-dimethylamino]-4′-nitro stilbene …
Comprehensive assessment of GFN tight-binding and composite density functional theory methods for calculating gas-phase infrared spectra
Vibrational spectroscopy is a valuable and widely used analytical tool for the
characterization of chemical substances. We investigate the performance of semiempirical …
characterization of chemical substances. We investigate the performance of semiempirical …
Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values
M Gussoni, M Rui, G Zerbi - Journal of molecular structure, 1998 - Elsevier
This paper reports and comments on the experimental values of\̄ ga e and\̄ ga r of more
than 650 molecules, where\̄ ga e and\̄ ga r are the mean values of the electronic …
than 650 molecules, where\̄ ga e and\̄ ga r are the mean values of the electronic …
FT-IR, FT-Raman, NMR and UV–vis spectra, vibrational assignments and DFT calculations of 4-butyl benzoic acid
M Karabacak, Z Cinar, M Kurt, S Sudha… - … Acta Part A: Molecular …, 2012 - Elsevier
The solid phase FTIR and FT-Raman spectra of 4-butyl benzoic acid (4-BBA) have been
recorded in the regions 400–4000 and 50–4000cm− 1, respectively. The spectra were …
recorded in the regions 400–4000 and 50–4000cm− 1, respectively. The spectra were …
NIR‐FT Raman, FT‐IR and surface‐enhanced Raman scattering spectra of organic nonlinear optic material: p‐hydroxy acetophenone
Abstract The NIR‐FT Raman, FT‐IR spectral and SERS analysis of potential NLO material, p‐
hydroxy acetophenone is carried out by density functional computations. The SHG efficiency …
hydroxy acetophenone is carried out by density functional computations. The SHG efficiency …
Structural and vibrational spectral investigation on the identification of Non-Linear Optical properties and wave function analyses (electrostatic potential, electron …
BQ Sheeba, MS Michael Mary… - Molecular …, 2021 - Taylor & Francis
In the present study, 3-Ethoxy Salicilaldehyde (3ES) was investigated in terms of structural,
vibrational spectroscopic and theoretical analyses. All the theoretical calculations were done …
vibrational spectroscopic and theoretical analyses. All the theoretical calculations were done …
NBO, HOMO, LUMO analysis and vibrational spectra (FTIR and FT Raman) of 1-Amino 4-methylpiperazine using ab initio HF and DFT methods
G Mahalakshmi, V Balachandran - … Acta Part A: Molecular and Biomolecular …, 2015 - Elsevier
Abstract Experimental FTIR and FT-Raman spectroscopic analysis of 1-Amino-4-
methylpiperazine (1A4MP) have been performed. A detailed quantum chemical calculations …
methylpiperazine (1A4MP) have been performed. A detailed quantum chemical calculations …