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 …
Connections between the accuracy of rotational constants and equilibrium molecular structures
C Puzzarini, JF Stanton - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Rotational spectroscopy is the technique of choice for investigating molecular structures in
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
the gas phase. Indeed, rotational constants are strongly connected to the geometry of the …
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 …
Benchmark Structures and Conformational Landscapes of Amino Acids in the Gas Phase: a Joint Venture of Machine Learning, Quantum Chemistry, and Rotational …
The accurate characterization of prototypical bricks of life can strongly benefit from the
integration of high resolution spectroscopy and quantum mechanical computations. We …
integration of high resolution spectroscopy and quantum mechanical computations. We …
Extension of the “cheap” composite approach to noncovalent interactions: The jun-ChS scheme
S Alessandrini, V Barone… - Journal of chemical theory …, 2019 - ACS Publications
A new variant of the so-called “cheap” composite scheme has been purposely developed for
the evaluation of the interaction energy of noncovalent molecular complexes, with its various …
the evaluation of the interaction energy of noncovalent molecular complexes, with its various …
[图书][B] Tautomerism: methods and theories
L Antonov - 2013 - books.google.com
Covering the gap between basic textbooks and over-specialized scientific publications, this
is the first reference available to describe this interdisciplinary topic for PhD students and …
is the first reference available to describe this interdisciplinary topic for PhD students and …
Neutral peptides in the gas phase: conformation and aggregation issues
E Gloaguen, M Mons, K Schwing… - Chemical Reviews, 2020 - ACS Publications
Combined IR and UV laser spectroscopic techniques in molecular beams merged with
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …
theoretical approaches have proven to be an ideal tool to elucidate intrinsic structural …
Toward spectroscopic accuracy for the structures of large molecules at DFT cost: Refinement and extension of the nano-LEGO approach
The SE100 database collecting accurate equilibrium geometries of medium size molecules
obtained by the semiexperimental (SE) approach has been extended to species containing …
obtained by the semiexperimental (SE) approach has been extended to species containing …
The gas-phase structure of alanine
The jet-cooled rotational spectrum of neutral alanine has been studied using laser-ablation
molecular-beam Fourier transform microwave spectroscopy (LA-MB-FTMW). The spectra of …
molecular-beam Fourier transform microwave spectroscopy (LA-MB-FTMW). The spectra of …
Diving for accurate structures in the ocean of molecular systems with the help of spectroscopy and quantum chemistry
C Puzzarini, V Barone - Accounts of chemical research, 2018 - ACS Publications
Conspectus The prediction and interpretation of structural properties are the starting points
for a deep understanding of thermochemistry, kinetics, and spectroscopic signatures of …
for a deep understanding of thermochemistry, kinetics, and spectroscopic signatures of …