Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules
Authors
Keywords
-
Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume -, Issue -, Pages -
Publisher
American Chemical Society (ACS)
Online
2021-03-11
DOI
10.1021/acs.jpca.1c00971
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Towards a converged strategy for including microsolvation in reaction mechanism calculations
- (2021) Rebecca Sure et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
- (2021) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics
- (2021) Sebastian Spicher et al. Journal of Chemical Theory and Computation
- Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods
- (2020) Diana Yepes et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems
- (2020) Sebastian Spicher et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules
- (2020) Sebastian Spicher et al. Journal of Physical Chemistry Letters
- Extended tight‐binding quantum chemistry methods
- (2020) Christoph Bannwarth et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation
- (2020) Sergio Decherchi et al. CHEMICAL REVIEWS
- Simplified time-dependent density functional theory (sTD-DFT) for molecular optical rotation
- (2020) Marc de Wergifosse et al. JOURNAL OF CHEMICAL PHYSICS
- Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra
- (2020) Philipp Pracht et al. Journal of Chemical Theory and Computation
- ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules
- (2020) Anikó Udvarhelyi et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- autodE: Automated Calculation of Reaction Energy Profiles— Application to Organic and Organometallic Reactions
- (2020) Tom A. Young et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Oxidation Under Reductive Conditions: From Benzylic Ethers to Acetals with Perfect Atom‐Economy by Titanocene(III) Catalysis
- (2020) Pierre Funk et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Efficient Calculation of Small Molecule Binding in Metal–Organic Frameworks and Porous Organic Cages
- (2020) Sebastian Spicher et al. Journal of Physical Chemistry C
- GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions
- (2019) Christoph Bannwarth et al. Journal of Chemical Theory and Computation
- Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations
- (2019) Stefan Grimme Journal of Chemical Theory and Computation
- Predicting Octanol–Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods?
- (2019) Varun Kundi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods
- (2019) David van der Spoel et al. ACS Omega
- COSMO-RS based predictions for the SAMPL6 logP challenge
- (2019) Christoph Loschen et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Exploring Energy Landscapes
- (2018) David J. Wales Annual Review of Physical Chemistry
- B97-3c: A revised low-cost variant of the B97-D density functional method
- (2018) Jan Gerit Brandenburg et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set
- (2018) Jan Řezáč et al. Journal of Chemical Theory and Computation
- High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge
- (2018) Philipp Pracht et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A Robust and Cost‐Efficient Scheme for Accurate Conformational Energies of Organic Molecules
- (2018) Dmitry I. Sharapa et al. CHEMPHYSCHEM
- An automated framework for NMR chemical shift calculations of small organic molecules
- (2018) Yasemin Yesiltepe et al. Journal of Cheminformatics
- Conformation Generation: The State of the Art
- (2017) Paul C. D. Hawkins Journal of Chemical Information and Modeling
- A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
- (2017) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
- (2016) Jan Řezáč et al. CHEMICAL REVIEWS
- Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules
- (2016) Yi-Pei Li et al. Journal of Chemical Theory and Computation
- Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
- (2016) Art D. Bochevarov et al. Journal of Chemical Theory and Computation
- Calculation of Solvation Free Energies with DCOSMO-RS
- (2015) Andreas Klamt et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Predicting accurate absolute binding energies in aqueous solution: thermodynamic considerations for electronic structure methods
- (2015) Jan H. Jensen PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The SAMPL4 host–guest blind prediction challenge: an overview
- (2014) Hari S. Muddana et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Blind Prediction of Binding Affinities for Charged Supramolecular Host–Guest Systems: Achievements and Shortcomings of DFT-D3
- (2014) Rebecca Sure et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Anion Binding Modes in meso-Substituted Hexapyrrolic Calix[4]pyrrole Isomers
- (2014) Kai-Chi Chang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Direct methods for computing single-molecule entropies from molecular simulations
- (2014) Dimas Suárez et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Turbomole
- (2013) Filipp Furche et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Last Globally Stable Extended Alkane
- (2012) Nils O. B. Lüttschwager et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
- (2012) Stefan Grimme CHEMISTRY-A EUROPEAN JOURNAL
- Improving Generalized Born Models by Exploiting Connections to Polarizable Continuum Models. I. An Improved Effective Coulomb Operator
- (2012) Adrian W. Lange et al. Journal of Chemical Theory and Computation
- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
- (2012) James J. P. Stewart JOURNAL OF MOLECULAR MODELING
- Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- The COSMO and COSMO-RS solvation models
- (2011) Andreas Klamt Wiley Interdisciplinary Reviews-Computational Molecular Science
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More