We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics force fields. A computationally yet accurate model based on the analytical linearized Poisson–Boltzmann (ALPB) is parameterized extended tight binding (xTB) density functional (DFTB) methods as well recently proposed GFN-FF general field. The perform over broad range of systems applications, from conformational energies transition-metal complexes large supramolecular...

The application of quantum chemical, automatic multilevel modeling workflows for the determination thermodynamic (e.g., conformation equilibria, partition coefficients, pKa values) and spectroscopic properties relatively large, nonrigid molecules in solution is described. Key points are computation rather complete structure (conformer) ensembles with extremely fast but still reasonable GFN2-xTB or GFN-FF semiempirical methods CREST searching approach subsequent refinement at a recently...

We present the Dynamic Radii Adjustment for COntinuum solvation (DRACO) approach, which employs precomputed atomic partial charges and coordination numbers of solute atoms to improve cavity. As such, DRACO is compatible with major models, improving their performance significantly robustly at virtually no extra cost, especially charged solutes. Combined purely electrostatic CPCM COSMO reduces mean absolute deviation (MAD) free energy by up 4.5 kcal mol

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just 5 years, GFN2-xTB parametrization for all elements up to Z = 86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics-based approaches obtaining molecular geometries, computing free energy corrections or describing noncovalent interactions...

We have developed a new method to accurately account for solvation effects in semiempirical quantum mechanics based on polarizable continuum model (PCM). The extended conductor-like (CPCM-X) incorporates computationally efficient domain decomposition screening (ddCOSMO) tight binding (xTB) methods and uses post-processing approach established models, like the real solvents (COSMO-RS) universal solvent solute electron density (SMD). According various benchmarks, performs well across broad...

Octanol/water (KOW), octanol/air (KOA), and hexadecane/air (KHdA) partition coefficients are calculated for 67 organic compounds of environmental concern using computational chemistry. The extended CRENSO workflow applied here includes the calculation extensive conformer ensembles with semiempirical methods refinement through density functional theory, taking into account solvation models, especially COSMO-RS, thermostatistical contributions. This approach is particularly advantageous...

The vapor pressure is a specific and temperature-dependent parameter that describes the volatility of substance thus its driving force for evaporation or sublimation into gas phase. Depending on magnitude pressure, there are different methods experimental determination. However, these usually associated with corresponding amount effort become less accurate as decreases. For purposes prediction, algorithms were developed based quantitative structure-activity relationships (QSAR). quantum...

Proton transfer reaction rates were calculated for 114 organic compounds using ion–dipole collision theory with quantum mechanically determined dipole moments and polarizabilities.

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just five years, GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics based approaches obtaining molecular solid state geometries, computing free energy corrections or describing...

The observation of gas-phase water clusters has been instrumental in understanding aggregation and cooperativity, paving the way for solvation models bulk. However, characterization hydrogen sulfide self-aggregation is still largely unexplored. Here, we investigate two mixed pentamers to examine influence weaker, dispersion-based less directional interactions caused by sulfide. Unprecedented structural resolution was obtained combination jet-cooled broadband rotational spectroscopy...

An isostructural series of boron/phosphorus Lewis pairs was systematically investigated. The association constants the were determined at variable temperatures, enabling extraction thermodynamic parameters. stabilization adduct increased with increasing size dispersion energy donor groups, although and acceptor properties remained largely unchanged. This data utilized to challenge state-of-the-art quantum chemical methods, which finally led an enhanced workflow for determination...

The previously not studied photochemical degradation of sulfamethoxazole (SMX) to the isomer SMX (ISO) was measured via a polychromatic (Xe) and monochromatic (Hg) light source accompanied by quantum chemical DFT calculations. In addition [Formula: see text] ISO, tautomer-dependent properties such as were theoretically confirmed DFT. kinetics in solutions below above for available quantifiable products SMX, 3-amino-5-methylisoxazole (AMI), 2-amino-5-methyloxazole (AMO), sulfanilic acid...

We present a robust and efficient method to implicitly account for solvation effects in modern semiempirical quantum mechanics force-fields. A computationally yet accurate model based on the analytical linearized Poisson--Boltzmann~(ALPB) is parameterized extended tight binding (xTB) density functional (DFTB) methods as well recently proposed GFN-FF general force-field. The perform over broad range of systems applications, from conformational energies transition-metal complexes large...

The extended tight binding (xTB) family of methods opened many new possibilities in the field computational chemistry. Within just five years, GFN2-xTB parametrization for all elements up to Z=86 enabled more than a thousand applications, which were previously not feasible with other electronic structure methods. xTB provide robust and efficient way apply quantum mechanics based approaches obtaining molecular solid state geometries, computing free energy corrections or describing...

Abstract An isostructural series of boron/phosphorus Lewis pairs was systematically investigated. The association constants the were determined at variable temperatures, enabling extraction thermodynamic parameters. stabilization adduct increased with increasing size dispersion energy donor groups, although and acceptor properties remained largely unchanged. This data utilized to challenge state‐of‐the‐art quantum chemical methods, which finally led an enhanced workflow for determination...