4.7 Article

PCS/Bonds and PCS0: Pick your molecule and get its accurate structure and ground state rotational constants at DFT cost

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Toward Spectroscopic Accuracy for the Structures of Large Molecules at DFT Cost: Refinement and Extension of the Nano-LEGO Approach

Vincenzo Barone et al.

Summary: The SE100 database has been extended to include species containing Br and I atoms, providing accurate equilibrium geometries of medium size molecules obtained by the semiexperimental approach. An improved Nano-LEGO tool has been developed, which offers geometrical parameters on par with state-of-the-art composite wave function methods.

JOURNAL OF PHYSICAL CHEMISTRY A (2023)

Article Chemistry, Physical

Accuracy Meets Feasibility for the Structures and Rotational Constants of the Molecular Bricks of Life: A Joint Venture of DFT and Wave-Function Methods

Vincenzo Barone

Summary: A fully unsupervised computational protocol is proposed to obtain reliable structural properties for molecular bricks of life in the gas phase at a moderate cost. The results of the new composite scheme approach spectroscopic accuracy without any empirical parameter, providing optimized geometries and equilibrium rotational constants. The accuracy of the new tool is comparable to state-of-the-art composite wave function methods for small semirigid molecules.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2023)

Review Chemistry, Physical

Gas-Phase Computational Spectroscopy: The Challenge of the Molecular Bricks of Life

Vincenzo Barone et al.

Summary: This review focuses on the current status and perspectives of predicting the spectral signatures of medium-sized molecules in the gas phase, with a special emphasis on rotational and vibrational spectroscopies of molecular bricks of life. It highlights the challenges posed by the scaling of quantum-chemical models with molecular size and large-amplitude internal motions.

ANNUAL REVIEW OF PHYSICAL CHEMISTRY (2023)

Article Chemistry, Physical

DFT Meets Wave-Function Composite Methods for Characterizing Cytosine Tautomers in the Gas Phase

Vincenzo Barone

Summary: A general strategy for accurate computation of biomolecule building blocks in gas phase, with a special focus on tautomeric equilibria, has been improved with the use of cc-pVTZ-F12 basis set, inclusion of core-valence correlation, and complete basis set extrapolation at MP2-F12 level. The resulting model chemistry is applied to cytosine tautomers and shows remarkable agreement with experimental spectroscopic parameters, enabling unbiased interpretation in terms of structure and thermochemical features. This composite method provides accurate investigations of other molecular bricks of life at reasonable cost without any empirical parameter.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

Article Chemistry, Physical

Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications

Laszlo Gyevi-Nagy et al.

Summary: The study combines improved FNO and NAF cost-reducing methods with CCSD(T) implementations, achieving outstanding performance and expanding the applicability of the method to larger molecular systems, providing high-quality results.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Physical

Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry

Giorgia Ceselin et al.

Summary: Accurately determining equilibrium molecular structures is crucial for understanding molecular properties, with quantum chemical computations providing precise results for small molecules and more effective approaches needed for larger ones. The SE100 database now includes important fragments containing various atoms. Linear regression can improve geometries optimized by PW6B95 and rev-DSDPBEP86 functionals, paving the way for accurate structures of large molecules with small deviations between computed and experimental results. The nano-LEGO tool has been developed to implement this approach and applied to challenging case studies.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

Article Chemistry, Multidisciplinary

Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures

Amir Karton et al.

Summary: The study examines the performance of 52 contemporary DFT methods for obtaining structures of 122 species, focusing on the impact of geometry selection on energetic properties and the accuracy of DFT methods.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2021)

Article Chemistry, Physical

Extension of the Cheap Composite Approach to Noncovalent Interactions: The jun-ChS Scheme

Silvia Alessandrini et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations

Ahmet Altun et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

Article Chemistry, Physical

Accurate Intermolecular Interaction Energies Using Explicitly Correlated Local Coupled Cluster Methods [PNO-LCCSD(T)-F12]

Qianli Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

Article Chemistry, Physical

Development and Implementation of Advanced Fitting Methods for the Calculation of Accurate Molecular Structures

Marco Mendolicchio et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

Article Chemistry, Physical

Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules

Eric Bremond et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

Accurate Equilibrium Structures for Piperidine and Cyclohexane

Jean Demaison et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Article Chemistry, Medicinal

Rings in Drugs

Richard D. Taylor et al.

JOURNAL OF MEDICINAL CHEMISTRY (2014)

Article Chemistry, Physical

Femtosecond Rotational Raman Coherence Spectroscopy of Cyclohexane in a Pulsed Supersonic Jet

Georges Bruegger et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Review Chemistry, Physical

Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy

Cristina Puzzarini et al.

INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2010)

Article Chemistry, Physical

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Kirk A. Peterson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Physical

Anharmonic vibrational properties by a fully automated second-order perturbative approach

V Barone

JOURNAL OF CHEMICAL PHYSICS (2005)