ArticleWiley interdisciplinary reviews. Computational molecular science
The Virtual Multifrequency Spectrometer: a new paradigm for spectroscopy.
Article in Wiley interdisciplinary reviews. Computational molecular science. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
- Uncertainty Quantification forChemical reviews · 2026Review
- Damped Linear Response TDDFT with Range-Separated Functionals and Density Fitting.The journal of physical chemistry. A · 2025Article
- IR Spectroscopy as a Diagnostic Tool in the Recycling Process and Evaluation of Recycled Polymeric Materials.Sensors (Basel, Switzerland) · 2025Article
- Hybrid Diagonal Approximation in Time-Dependent Auxiliary Density Functional Theory.Journal of computational chemistry · 2025Article
- A Resolution of Identity Technique to Speed up TDDFT with Hybrid Functionals: Implementation and Application to the Magic Cluster Series AuThe journal of physical chemistry. A · 2023Article
- Perturb-Then-Diagonalize Vibrational Engine Exploiting Curvilinear Internal Coordinates.Journal of chemical theory and computation · 2022Article
- Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cmThe journal of physical chemistry. A · 2022Article
- Virtual Vibrational Analytics of Reduced Graphene Oxide.International journal of molecular sciences · 2022Article
- Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study.Journal of molecular modeling · 2022Article
- Virtual Vibrational Spectrometry of Stable Radicals-Necklaced Graphene Molecules.Nanomaterials (Basel, Switzerland) · 2022Article
- General Perturb-Then-Diagonalize Model for the Vibrational Frequencies and Intensities of Molecules Belonging to Abelian and Non-Abelian Symmetry Groups.Journal of chemical theory and computation · 2021Article
- Multiconfigurational Quantum Chemistry Determinations of Absorption Cross Sections (σ) in the Gas Phase and Molar Extinction Coefficients (ε) in Aqueous Solution and Air-Water Interface.Journal of chemical theory and computation · 2021Article
- Absolute Configuration and Conformation of (-)-The Journal of organic chemistry · 2020Article
- Computational Spectroscopy in Solution by Integration of Variational and Perturbative Approaches on Top of Clusterized Molecular Dynamics.Journal of chemical theory and computation · 2020Article
- The ONIOM/PMM Model for Effective Yet Accurate Simulation of Optical and Chiroptical Spectra in Solution: Camphorquinone in Methanol as a Case Study.Journal of chemical theory and computation · 2020Article
- Accuracy Meets Interpretability for Computational Spectroscopy by Means of Hybrid and Double-Hybrid Functionals.Frontiers in chemistry · 2020Article
- TheMolecules (Basel, Switzerland) · 2019Article
- Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.Chirality · 2018Article
- General Approach to Coupled Reactive Smoluchowski Equations: Integration and Application of Discrete Variable Representation and Generalized Coordinate Methods to Diffusive Problems.Journal of chemical theory and computation · 2017Article
- VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra.Journal of chemical theory and computation · 2017Article
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Abstract
On going developments of hardware and software are changing computational spectroscopy from a strongly specialized research area to a general tool in the inventory of most researchers. Increased interactions between experimentally-oriented users and theoretically-oriented developers of new methods and models would result in more robust, flexible and reliable tools and studies for the systems of increasing complexity, which are of current scientific and technological interest. This is the philosophy behind this review, which presents the development of a so-called virtual multi-frequency spectrometer (VMS) including state-of-the-art approaches in a user-friendly frame. The current status of the VMS tool will be illustrated by a number of case studies with special reference to infrared and UV-vis regions of the electro-magnetic spectrum including also chiral spectroscopies. Only the basic theoretical background will be provided avoiding explicit equations as far as possible, and pointing out the most recent advancements beyond the standard rigid-rotor harmonic-oscillator model coupled to vertical electronic excitation energies.
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