[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
VIBFREQ1295: A new database for vibrational frequency calculations
JC Zapata Trujillo, LK McKemmish - The Journal of Physical …, 2022 - ACS Publications
High-throughput approaches for producing approximate vibrational spectral data for
molecules of astrochemistry interest rely on harmonic frequency calculations using …
molecules of astrochemistry interest rely on harmonic frequency calculations using …
Assessment of the DLPNO binding energies of strongly noncovalent bonded atmospheric molecular clusters
This work assesses the performance of DLPNO-CCSD (T0), DLPNO-MP2, and density
functional theory methods in calculating the binding energies of a representative test set of …
functional theory methods in calculating the binding energies of a representative test set of …
Toward accurate theoretical vibrational spectra: A case study for maleimide
EL Klinting, O Christiansen… - The Journal of Physical …, 2020 - ACS Publications
We employ and combine a number of recent developments in vibrational structure methods
to push their current size limitations toward molecules with tens of modes and showcase …
to push their current size limitations toward molecules with tens of modes and showcase …
Absolute IR vibrational band intensities of hexafluoroacetone: Comparison of experiment and anharmonic ab initio calculation using the second-order operator …
SV Krasnoshchekov, VB Laptev, IK Gainullin - Journal of Quantitative …, 2018 - Elsevier
Abstract Hexafluoroacetone (HFA, Odouble bondC (CF 3) 2) is widely utilized in organic
synthesis, chemistry of heat resistant polymers and biochemistry. In this work, infrared (IR) …
synthesis, chemistry of heat resistant polymers and biochemistry. In this work, infrared (IR) …
Infrared vibrational spectra and absolute intensities of fundamental bands of bis (trifluoromethyl) ketene: Ab initio interpretation using the second order operator Van …
SV Krasnoshchekov, VB Laptev, IK Gainullin - Journal of Quantitative …, 2021 - Elsevier
Abstract Bis (trifluoromethyl) ketene (BTFMK,(CF 3) 2 Cdouble bondCdouble bond O) is an
important chemical compound for the organic synthesis and in polymer chemistry. In this …
important chemical compound for the organic synthesis and in polymer chemistry. In this …
Quantum chemistry meets astrobiology: Approximate vibrational spectral data for potential biosignatures
JC Zapata Trujillo - 2023 - unsworks.unsw.edu.au
The chemical characterisation of exoplanet atmospheres plays a crucial role in profoundly
enriching our comprehension of exoplanets. By deciphering the array of molecular species …
enriching our comprehension of exoplanets. By deciphering the array of molecular species …