Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

Regium bonds formed by MX (M═Cu, Ag, Au; X═F, Cl, Br) with phosphine-oxide/phosphinous acid: comparisons between oxygen-shared and phosphine-shared complexes

(2019) Baishu Zheng et al.   MOLECULAR PHYSICS

A theoretical investigation on Cu/Ag/Au bonding in XH2P⋯MY(X = H, CH3, F, CN, NO2; M = Cu, Ag, Au; Y = F, Cl, Br, I) complexes

(2018) Zhaoxu Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Investigations of Stacked DNA Base-Pair Steps: Highly Accurate Stacking Interaction Energies, Energy Decomposition, and Many-Body Stacking Effects

(2018) Holger Kruse et al.   Journal of Chemical Theory and Computation

Theoretical study on the interactions of halogen-bonds and pnicogen-bonds in phosphine derivatives with Br2 , BrCl, and BrF

(2017) Yinchun Jiao et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

MD and QM/MM Study of the Quaternary HutP Homohexamer Complex with mRNA, l-Histidine Ligand, and Mg2+

(2017) Pavlína Pokorná et al.   Journal of Chemical Theory and Computation

Electron Density Errors and Density-Driven Exchange-Correlation Energy Errors in Approximate Density Functional Calculations

(2017) Pál D. Mezei et al.   Journal of Chemical Theory and Computation

Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability

(2017) Robert M. Parrish et al.   Journal of Chemical Theory and Computation

Natural Bond Orbitals and the Nature of the Hydrogen Bond

(2017) Anthony J. Stone   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory is straying from the path toward the exact functional

(2017) Michael G. Medvedev et al.   SCIENCE

Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications

(2016) Jan Řezáč et al.   CHEMICAL REVIEWS

Estimating the energy of intramolecular hydrogen bonds from 1H NMR and QTAIM calculations

(2016) Andrei V. Afonin et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

(2014) Trent M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

A Molecular Electrostatic Potential Analysis of Hydrogen, Halogen, and Dihydrogen Bonds

(2014) Neetha Mohan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding

(2014) Abhishek Shahi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavefunction and reactivity study of benzo[a]pyrene diol epoxide and its enantiomeric forms

(2014) Tian Lu et al.   STRUCTURAL CHEMISTRY

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory

(2013) Alston J. Misquitta   Journal of Chemical Theory and Computation

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

(2013) Lori A. Burns et al.   Journal of Chemical Theory and Computation

Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H2)2, (N2)2, and (H2)(N2)

(2013) Tian Lu et al.   JOURNAL OF MOLECULAR MODELING

Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

(2013) Tian Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

What Is the Covalency of Hydrogen Bonding?

(2011) Sławomir Janusz Grabowski   CHEMICAL REVIEWS

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

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

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions

(2011) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Characteristics of X-H···π Interactions: Ab Initio and QTAIM Studies

(2011) Sławomir J. Grabowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron Density Characteristics in Bond Critical Point (QTAIM) versus Interaction Energy Components (SAPT): The Case of Charge-Assisted Hydrogen Bonding

(2011) Barbara Bankiewicz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Subshell Fitting of Relativistic Atomic Core Electron Densities for Use in QTAIM Analyses of ECP-Based Wave Functions

(2011) Todd A. Keith et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics

(2011) Franck Fuster et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Definition of the hydrogen bond (IUPAC Recommendations 2011)

(2011) Elangannan Arunan et al.   PURE AND APPLIED CHEMISTRY

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS