Kevin E. Riley

发表

Evaluation of the performance of post‐Hartree‐Fock methods in terms of intermolecular distance in noncovalent complexes

Pavel Hobza, Jan Rezác, Kevin E. Riley, 2012, J. Comput. Chem..

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

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2011, Journal of chemical theory and computation.

Comparative analysis of electrostatic potential maxima and minima on molecular surfaces, as determined by three methods and a variety of basis sets

Kevin E. Riley, Peter Politzer, Jane S. Murray, 2016, J. Comput. Sci..

σ-Holes, π-holes and electrostatically-driven interactions

Kevin E. Riley, J. Murray, P. Politzer, 2012, Journal of Molecular Modeling.

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

Kevin E. Riley, P. Hobza, J. Řezáč, 2011 .

Strength and Character of Halogen Bonds in Protein–Ligand Complexes

Pavel Hobza, Kevin E. Riley, P. Hobza, 2011 .

Noncovalent interactions in biochemistry

Pavel Hobza, Kevin E. Riley, P. Hobza, 2011 .

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

Karel Berka, Pavel Hobza, Kevin E. Riley, 2008 .

Directional Weak Intermolecular Interactions: σ-Hole Bonding

Timothy Clark, Kevin E. Riley, Peter Politzer, 2010 .

Perspectives on halogen bonding and other σ-hole interactions: Lex parsimoniae (Occam’s Razor)

Kevin E. Riley, Peter Politzer, Jane S. Murray, 2012 .

What is the best density functional to describe water clusters: evaluation of widely used density functionals with various basis sets for (H2O)n (n = 1–10)

Kevin E. Riley, Lu Wang, Fengyu Li, 2011 .

Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds

Jindřich Fanfrlík, Kevin E. Riley, Peter Politzer, 2013, Journal of Molecular Modeling.

Comparison of hydrogen bonds, halogen bonds, CH⋯π interactions, and CX⋯π interactions using high-level ab initio methods

Kevin E. Riley, C. Ford, Kamirah Demouchet, 2015 .

On the importance and origin of aromatic interactions in chemistry and biodisciplines.

Kevin E. Riley, P. Hobza, 2013, Accounts of chemical research.

Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods.

Kevin E. Riley, J. Platts, P. Hobza, 2013, Journal of chemical theory and computation.

Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers

Kevin E. Riley, P. Hobza, J. Řezáč, 2013, Journal of Molecular Modeling.

The performance of MP2.5 and MP2.X methods for nonequilibrium geometries of molecular complexes.

Kevin E. Riley, P. Hobza, J. Řezáč, 2012, Physical chemistry chemical physics : PCCP.

Investigations into the Nature of Halogen Bonding Including Symmetry Adapted Perturbation Theory Analyses.

Pavel Hobza, Kevin E. Riley, Kevin E Riley, 2008, Journal of chemical theory and computation.

Critical comparison of R X⋯Y and R H⋯Y directionality in halogen and hydrogen bonds using modern computational chemistry methods

Kevin E. Riley, 2020 .

Strength, character, and directionality of halogen bonds involving cationic halogen bond donors.

Kevin E. Riley, Khanh-An Tran, 2017, Faraday discussions.

Strength and Character of R–X···π Interactions Involving Aromatic Amino Acid Sidechains in Protein-Ligand Complexes Derived from Crystal Structures in the Protein Data Bank

Kevin E. Riley, Khanh-An Tran, 2017 .

Exploring the (Very Flat) Potential Energy Landscape of R-Br⋅⋅⋅π Interactions with Accurate CCSD(T) and SAPT Techniques.

Kevin E. Riley, Khanh-An Tran, M. Vazquez, 2016, Chemistry.

Nature and magnitude of aromatic stacking of nucleic acid bases.

Kevin E. Riley, J. Šponer, P. Hobza, 2008, Physical chemistry chemical physics : PCCP.

Ortho-Methylarylamines as Time-Dependent Inhibitors of Cytochrome P450 1A1 Enzyme.

Kevin E. Riley, J. Sridhar, Jiawang Liu, 2017, Drug metabolism letters.

Effects of fluorine substitution on the edge-to-face interaction of the benzene dimer.

Kevin E. Riley, K. Merz, 2005, The journal of physical chemistry. B.

Osteoinductive effects of glyceollins on adult mesenchymal stromal/stem cells from adipose tissue and bone marrow.

Kevin E. Riley, Ryan S. Hunter, J. Sridhar, 2017, Phytomedicine : international journal of phytotherapy and phytopharmacology.

Role of solvation in the energy stabilization inside the hydrophobic core of the protein rubredoxin.

Kevin E. Riley, K. Merz, 2006, The journal of physical chemistry. B.

C-D Vibration at C-2 Position of Imidazolium Cation as a Probe of the Ionic Liquid Microenvironment.

Kevin E. Riley, S. Dutta, Layla N Qasim, 2019, The journal of physical chemistry. A.

Highly Selective Electrochemical Synthesis of Urea Derivatives Initiated from Oxygen Reduction in Ionic Liquids

Kevin E. Riley, Pinghua Ling, Qi Zhao, 2022, ACS omega.

Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metals.

Kevin E. Riley, Kenneth M Merz, Kevin E Riley, 2007, The journal of physical chemistry. A.

Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine

Jindřich Fanfrlík, Kevin E. Riley, Peter Politzer, 2011, Journal of molecular modeling.

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules.

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2012, Journal of chemical theory and computation.

Polarization-induced σ-holes and hydrogen bonding

Timothy Clark, Kevin E. Riley, Matthias Hennemann, 2012, Journal of Molecular Modeling.

Two red salts derived from yellow 4-cyano-1-methylpyridinium iodide: 1,1′,1″-trimethyl-4,4′,4″-(1,3,5-triazin-2,4,6-triyl)tripyridinium trisiodide and 4-cyano-1-methylpyridinium triiodide

Kevin E. Riley, Cameron A. McCormick, J. Mague, 2016 .

Ionic Liquids as “Green Solvent and/or Electrolyte” for Energy Interface

Kevin E. Riley, Shu-ang He, Zhe Wang, 2020 .

Assessment of the MP2 method, along with several basis sets, for the computation of interaction energies of biologically relevant hydrogen bonded and dispersion bound complexes.

Pavel Hobza, Kevin E. Riley, Kevin E Riley, 2007, The journal of physical chemistry. A.

Br···O Complexes as Probes of Factors Affecting Halogen Bonding: Interactions of Bromobenzenes and Bromopyrimidines with Acetone.

Pavel Hobza, Kevin E. Riley, Peter Politzer, 2009, Journal of chemical theory and computation.

Ligands of Therapeutic Utility for the Liver X Receptors

Kevin E. Riley, J. Sridhar, Shilong Zheng, 2017, Molecules.

Point-of-Care Determination of Acetaminophen Levels with Multi-Hydrogen Bond Manipulated Single-Molecule Recognition (eMuHSiR).

Kevin E. Riley, Zhongyuan Huang, Zhe Wang, 2018, Analytical chemistry.

Nature and magnitude of aromatic stacking of nucleic acid bases.

Kevin E. Riley, J. Šponer, P. Hobza, 2008, Physical chemistry chemical physics : PCCP.

Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures.

Karel Berka, Pavel Hobza, Kevin E. Riley, 2009, Journal of chemical theory and computation.

A new variational Monte Carlo trial wavefunction with directional Jastrow functions

Kevin E. Riley, James B. Anderson, 2002 .

Accurate Atomic and Molecular Calculations without Gradient Corrections: Scaled SVWNV Density Functional.

Kevin E. Riley, Kenneth M Merz, Edward N Brothers, 2005, Journal of chemical theory and computation.

MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration.

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets.

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2011, Physical chemistry chemical physics : PCCP.

Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest.

Kevin E. Riley, J. Vondrášek, P. Hobza, 2007, Physical chemistry chemical physics : PCCP.

Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.

Pavel Hobza, Kevin E. Riley, Michal Pitonák, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Ab initio studies of the characteristics of hydrogen bonds involving aromatically bound hydroxyl and amino groups and the effects of aromatic fluorine substitution on these interactions

Kevin E. Riley, 2009 .

Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties.

Kevin E. Riley, Kenneth M Merz, Kevin E Riley, 2007, Journal of chemical theory and computation.

Assessment of the performance of MP2 and MP2 variants for the treatment of noncovalent interactions.

Pavel Hobza, Kevin E. Riley, James A Platts, 2012, The journal of physical chemistry. A.

A self-consistent method for the generation of configuration interaction coefficients using variational Monte Carlo

Kevin E. Riley, James B. Anderson, 2003 .

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

Pavel Hobza, Kevin E. Riley, Jan Řezáč, 2014, Journal of chemical theory and computation.

Reference Quantum Chemical Calculations on RNA Base Pairs Directly Involving the 2'-OH Group of Ribose.

Kevin E. Riley, J. Šponer, J. Šponer, 2009, Journal of chemical theory and computation.

Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories.

Pavel Hobza, Kevin E. Riley, Petr Jurecka, 2010, Chemical reviews.

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

Pavel Hobza, Kevin E. Riley, Jiří Černý, 2010, Journal of chemical theory and computation.

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds.

Pavel Hobza, Kevin E. Riley, Kevin E Riley, 2013, Physical chemistry chemical physics : PCCP.

Pairwise decomposition of residue interaction energies using semiempirical quantum mechanical methods in studies of protein-ligand interaction.

Kevin E. Riley, Lance M. Westerhoff, Kenneth M Merz, 2005, Journal of the American Chemical Society.

Insights into the strength and origin of halogen bonding: the halobenzene-formaldehyde dimer.

Kevin E. Riley, Kenneth M Merz, Kevin E Riley, 2007, The journal of physical chemistry. A.

A DFT-D investigation of the mechanisms for activation of the wild-type and S810L mutated mineralocorticoid receptor by steroid hormones.

Kevin E. Riley, P. Hobza, 2008, Journal of Physical Chemistry B.

Complete Basis Set Extrapolation and Hybrid Schemes for Geometry Gradients of Noncovalent Complexes.

Pavel Hobza, Kevin E. Riley, Jiří Černý, 2011, Journal of chemical theory and computation.

What is the preferred structure of the Meisenheimer-Wheland complex between sym-triaminobenzene and 4,6-dinitrobenzofuroxan?

Kevin E. Riley, D. Lenoir, P. Schleyer, 2010, The Journal of organic chemistry.