Computational molecular spectroscopy
Spectroscopic techniques can probe molecular systems non-invasively and investigate their
structure, properties and dynamics in different environments and physico-chemical …
structure, properties and dynamics in different environments and physico-chemical …
Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
Design, synthesis, computational study and cytotoxic evaluation of some new quinazoline derivatives containing pyrimidine moiety
Quinazoline derivatives, as an important category of heterocyclic compounds, have received
much attention for the design and development of new drugs due to their various …
much attention for the design and development of new drugs due to their various …
Highly-accurate quartic force fields for the prediction of anharmonic rotational constants and fundamental vibrational frequencies
MB Gardner, BR Westbrook, RC Fortenberry… - Spectrochimica Acta Part …, 2021 - Elsevier
The CcCR quartic force field (QFF) methodology is capable of computing B 0 and C 0
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …
rotational constants to within 35 MHz (0.14%) of experiment for triatomic and larger …
Rotational spectra and semi-experimental structures of furonitrile and its water cluster
Rotational spectroscopy represents an invaluable tool for several applications: from the
identification of new molecules in interstellar objects to the characterization of van der Waals …
identification of new molecules in interstellar objects to the characterization of van der Waals …
Extending the applicability of the semi-experimental approach by means of “template molecule” and “linear regression” models on top of DFT computations
The accurate determination of equilibrium structures for isolated molecules plays a central
role in the evaluation and interpretation of stereoelectronic, thermodynamic, and …
role in the evaluation and interpretation of stereoelectronic, thermodynamic, and …
Gas-phase chemistry in the interstellar medium: The role of laboratory astrochemistry
C Puzzarini - Frontiers in Astronomy and Space Sciences, 2022 - frontiersin.org
“Who” and how? In this simple question the complexity of the interstellar chemistry is
encapsulated.“Who” refers to what molecules are present in the interstellar medium (ISM) …
encapsulated.“Who” refers to what molecules are present in the interstellar medium (ISM) …
The challenging playground of astrochemistry: an integrated rotational spectroscopy–quantum chemistry strategy
While it is now well demonstrated that the interstellar medium (ISM) is characterized by a
diverse and complex chemistry, a significant number of features in radioastronomical …
diverse and complex chemistry, a significant number of features in radioastronomical …
Gas-phase computational spectroscopy: The challenge of the molecular bricks of life
Gas-phase molecular spectroscopy is a natural playground for accurate quantum-chemical
computations. However, the molecular bricks of life (eg, DNA bases or amino acids) are …
computations. However, the molecular bricks of life (eg, DNA bases or amino acids) are …
A never-ending story in the sky: The secrets of chemical evolution
Cosmic evolution is the tale of progressive transition from simplicity to complexity. The
newborn universe started with the simplest atoms formed after the Big Bang and proceeded …
newborn universe started with the simplest atoms formed after the Big Bang and proceeded …