Literature DB >> 26579890

Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions.

Lori A Burns1, Michael S Marshall1, C David Sherrill1.   

Abstract

Year:  2013        PMID： 26579890     DOI： 10.1021/ct400149j

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


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  10 in total

1.  A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives.

Authors:  Lijuan Zhang; Dazhi Li
Journal:  J Mol Model       Date:  2019-11-07       Impact factor: 1.810

2.  The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

Authors:  Lori A Burns; John C Faver; Zheng Zheng; Michael S Marshall; Daniel G A Smith; Kenno Vanommeslaeghe; Alexander D MacKerell; Kenneth M Merz; C David Sherrill
Journal:  J Chem Phys       Date:  2017-10-28       Impact factor: 3.488

3.  Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy.

Authors:  Teobald Kupka; Aneta Buczek; Małgorzata A Broda; Adrianna Mnich; Tapas Kar
Journal:  J Mol Model       Date:  2019-09-12       Impact factor: 1.810

4.  A Minimum Quantum Chemistry CCSD(T)/CBS Data Set of Dimeric Interaction Energies for Small Organic Functional Groups: Heterodimers.

Authors:  Hsing-Hsiang Huang; Yi-Siang Wang; Sheng D Chao
Journal:  ACS Omega       Date:  2022-05-31

5.  The KDEL trafficking receptor exploits pH to tune the strength of an unusual short hydrogen bond.

Authors:  Zhiyi Wu; Simon Newstead; Philip C Biggin
Journal:  Sci Rep       Date:  2020-10-09       Impact factor: 4.379

6.  Behavior of counterpoise correction in many-body molecular clusters of organic compounds: Hartree-Fock interaction energy perspective.

Authors:  Anh L P Nguyen; Ekaterina I Izgorodina
Journal:  J Comput Chem       Date:  2022-02-08       Impact factor: 3.672

7.  Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database.

Authors:  Nisha Mehta; Jan M L Martin
Journal:  J Chem Theory Comput       Date:  2022-09-13       Impact factor: 6.578

8.  Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene.

Authors:  Piotr Matczak
Journal:  J Mol Model       Date:  2016-08-15       Impact factor: 1.810

9.  Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations on Torpedo Californica Acetylcholinesterase Join Forces with the Chemist's Intuition.

Authors:  Nitai Sylvetsky
Journal:  Sci Rep       Date:  2020-06-08       Impact factor: 4.379

10.  Canonical and DLPNO-Based Composite Wavefunction Methods Parametrized against Large and Chemically Diverse Training Sets. 2: Correlation-Consistent Basis Sets, Core-Valence Correlation, and F12 Alternatives.

Authors:  Emmanouil Semidalas; Jan M L Martin
Journal:  J Chem Theory Comput       Date:  2020-11-17       Impact factor: 6.006
  10 in total

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