Unraveling the interplay of different contributions to the stability of the quinhydrone dimer

Theoretical Investigation of the Coupling between Hydrogen-Atom Transfer and Stacking Interaction in Adenine-Thymine Dimers

(2013) Giovanni Villani   CHEMPHYSCHEM

Selective Monoetherification of 1,4-Hydroquinone Promoted by NaNO2

(2013) Cristian Gambarotti et al.   CURRENT ORGANIC CHEMISTRY

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

The calculations of excited-state properties with Time-Dependent Density Functional Theory

(2012) Carlo Adamo et al.   CHEMICAL SOCIETY REVIEWS

An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

(2012) R. Julian Azar et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking the performance of time-dependent density functional methods

(2012) Sarom S. Leang et al.   JOURNAL OF CHEMICAL PHYSICS

Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?

(2012) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

An automated approach for the parameterization of accurate intermolecular force-fields: Pyridine as a case study

(2012) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

(2011) N. Helbig et al.   CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Rectifier Based on π–π Stacked Charge Transfer Complex

(2011) Yuta Tsuji et al.   Journal of Physical Chemistry C

Geometry Optimization of Large and Flexible van der Waals Dimers: A Fragmentation−Reconstruction Approach

(2010) Ivo Cacelli et al.   Journal of Chemical Theory and Computation

An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations

(2010) Álvaro Vázquez-Mayagoitia et al.   Journal of Chemical Theory and Computation

Stacking and Spreading Interaction in N-Heteroaromatic Systems†

(2010) Brijesh Kumar Mishra et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chemical and Structural Diversity in Eumelanins: Unexplored Bio-Optoelectronic Materials

(2009) Marco d'Ischia et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

Quinone–hydroquinone complexes as model components of humic acids: Theoretical studies of their structure, stability and Visible–UV spectra

(2009) J.A. Tossell   GEOCHIMICA ET COSMOCHIMICA ACTA

Evidence for Stabilization of DNA/RNA−Protein Complexes Arising from Nucleobase−Amino Acid Stacking and T-Shaped Interactions

(2009) Lesley R. Rutledge et al.   Journal of Chemical Theory and Computation

Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory

(2009) Michal Pitoňák et al.   Journal of Chemical Theory and Computation

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Nanoscale Forces and Their Uses in Self-Assembly

(2009) Kyle J. M. Bishop et al.   Small

Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution

(2008) Vincenzo Barone et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

Force-field modeling through quantum mechanical calculations: Molecular dynamics simulations of a nematogenic molecule in its condensed phases

(2008) Ivo Cacelli et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

(2008) Haydee Valdes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Substituent effects in parallel-displaced π–π interactions

(2008) Stephen A. Arnstein 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