DNA base stacking: The stacked uracil/uracil and thymine/thymine minima

How Flexible are DNA Constituents? The Quantum-Mechanical Study

(2012) T. Yu. Nikolaienko et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Intramolecular CH…O Hydrogen Bonds in the AI and BI DNA-like Conformers of Canonical Nucleosides and their Watson-Crick Pairs. Quantum Chemical and AIM Analysis

(2012) Yevgen P. Yurenko et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study

(2012) Alla G. Ponomareva et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stacking and H-bonding patterns of dGpdC and dGpdCpdG: Performance of the M05-2X and M06-2X Minnesota density functionals for the single strand DNA

(2011) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

Modelling Zwitterions in Solution: 3-Fluoro-γ-aminobutyric Acid (3F-GABA)

(2011) Jie Cao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

The nature of base stacking: a Monte Carlo study

(2011) Vladimir V. Dailidonis et al.   THEORETICAL CHEMISTRY ACCOUNTS

A study of nucleic acid base-stacking by the Monte Carlo method: Extended cluster approach

(2011) Victor Danilov et al.   Open Chemistry

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Improved interaction energy benchmarks for dimers of biological relevance

(2010) Rafał Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]

(2009) Tanja van Mourik   CHEMICAL PHYSICS LETTERS

Reply to ‘Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]’

(2009) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description

(2009) Claudio A. Morgado et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster

(2009) Victor I. Danilov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Carbohydrate–aromatic π interactions: a test of density functionals and the DFT-D method

(2009) Rajesh K. Raju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A DFT study of uracil and 5-bromouracil in nanodroplets

(2009) Tanja van Mourik et al.   THEORETICAL CHEMISTRY ACCOUNTS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers

(2008) Jiande Gu et al.   CHEMICAL PHYSICS LETTERS

Highly Accurate CCSD(T) and DFT-SAPT Stabilization Energies of H-Bonded and Stacked Structures of the Uracil Dimer

(2008) Michal Pitoňák et al.   CHEMPHYSCHEM

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions

(2008) Tanja van Mourik   Journal of Chemical Theory and Computation

Assessment of New Meta and Hybrid Meta Density Functionals for Predicting the Geometry and Binding Energy of a Challenging System: The Dimer of H2S and Benzene

(2008) Hannah R. Leverentz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The observed and energetically feasible crystal structures of 5-substituted uracils

(2008) Sarah A. Barnett et al.   NEW JOURNAL OF CHEMISTRY

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

(2008) Oliver Marchetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nature and magnitude of aromatic stacking of nucleic acid bases

(2008) Jiří Šponer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Comprehensive Conformational Analysis of 2‘-Deoxyuridine, the Biologically Significant DNA Minor Nucleoside, and Reconstruction of Its Low-Temperature Matrix Infrared Spectrum

(2007) Yevgen P. Yurenko et al.   JOURNAL OF PHYSICAL CHEMISTRY B