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Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16633685%20AND%20SRC:MED&resulttype=core&format=json

19 January 2020

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs (English)

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16633685%20AND%20SRC:MED&resulttype=core&format=json

19 January 2020

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19 January 2020

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19 January 2020

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19 January 2020

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Petr Jurecka

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19 January 2020

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7 March 2006

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19 January 2020

Physical Chemistry Chemical Physics

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19 January 2020

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19 January 2020

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19 January 2020

1985-1993

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19 January 2020

Noncovalent Interactions: A Challenge for Experiment and Theory

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21 January 2018

Unexpectedly strong energy stabilization inside the hydrophobic core of small protein rubredoxin mediated by aromatic residues: correlated ab initio quantum chemical calculations

1 reference

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Ab initio calculations of structures and interaction energies of toluene dimers including CCSD(T) level electron correlation correction

1 reference

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Substituent effects in pi-pi interactions: sandwich and T-shaped configurations.

1 reference

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Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: NonempiricalAb InitioCalculations

1 reference

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21 January 2018

CCSDT and CCSD(T) calculations on model H-bonded and stacked complexes

1 reference

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21 January 2018

Are the hydrogen bonds of RNA (AU) stronger than those of DNA (AT)? A quantum mechanics study.

1 reference

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21 January 2018

True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison w

1 reference

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21 January 2018

Accurate Interaction Energies of Hydrogen-Bonded Nucleic Acid Base Pairs

1 reference

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21 January 2018

Potential Energy Surface of the Cytosine Dimer: MP2 Complete Basis Set Limit Interaction Energies, CCSD(T) Correction Term, and Comparison with the AMBER Force Field

1 reference

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21 January 2018

Stabilization energies of the hydrogen-bonded and stacked structures of nucleic acid base pairs in the crystal geometries of CG, AT, and AC DNA steps and in the NMR geometry of the 5'-d(GCGAAGC)-3' hairpin: Complete basis set calculations at the MP2

1 reference

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21 January 2018

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations

1 reference

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21 January 2018

Basis-set convergence in correlated calculations on Ne, N2, and H2O

1 reference

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21 January 2018

Basis-set extrapolation

1 reference

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21 January 2018

Infinite basis limits in electronic structure theory

1 reference

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21 January 2018

On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds

1 reference

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21 January 2018

On geometries of stacked and H-bonded nucleic acid base pairs determined at various DFT, MP2, and CCSD(T) levels up to the CCSD(T)/complete basis set limit level

1 reference

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21 January 2018

RI-MP2: optimized auxiliary basis sets and demonstration of efficiency

1 reference

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21 January 2018

Electronic structure calculations on workstation computers: The program system turbomole

1 reference

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21 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

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21 January 2018

Structure and IR spectrum of phenylalanyl-glycyl-glycine tripetide in the gas-phase: IR/UV experiments, ab initio quantum chemical calculations, and molecular dynamic simulations.

1 reference

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21 January 2018

Experimental studies of molecular interactions between nitrogen bases of nucleic acids

1 reference

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21 January 2018

Small Representative Benchmarks for Thermochemical Calculations

1 reference

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21 January 2018

Databases for Transition Element Bonding: Metal−Metal Bond Energies and Bond Lengths and Their Use To Test Hybrid, Hybrid Meta, and Meta Density Functionals and Generalized Gradient Approximations

1 reference

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21 January 2018

How well can new-generation density functional methods describe stacking interactions in biological systems?

1 reference

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21 January 2018

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

1 reference

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21 January 2018

Infinite-basis calculations of binding energies for the hydrogen bonded and stacked tetramers of formic acid and formamide and their use for validation of hybrid DFT and ab initio methods.

1 reference

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21 January 2018

Accurate description of van der Waals complexes by density functional theory including empirical corrections

1 reference

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21 January 2018

Identifiers

10.1039/B600027D

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16633685%20AND%20SRC:MED&resulttype=core&format=json

19 January 2020

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:16633685%20AND%20SRC:MED&resulttype=core&format=json

19 January 2020

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