Results 261 to 270 of about 352,010 (293)

A benchmark for non-covalent interactions in solids

The Journal of Chemical Physics, 2012
A benchmark for non-covalent interactions in solids (C21) based on the experimental sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and zero-point effects are carefully accounted for and reference lattice energies and thermal pressures are provided, which allow dispersion-corrected density functionals to be assessed
A, Otero-de-la-Roza, Erin R, Johnson
openaire   +2 more sources

Impact of non-covalent interactions on FT-IR spectrum and properties of 4-methylbenzylammonium nitrate. A DFT and molecular docking study

Heliyon, 2021
Noureddine Issaoui, Silvia Brandán, Omar M Al-Dossary   +2 more
exaly  

Atomic-scale insights into the role of non-covalent interactions in electrocatalytic hydrogen evolution reaction

Nano Energy, 2022
Qianling Zhang, Xueliang Sun
exaly  

Non-covalent interactions of graphene surface: Mechanisms and applications

CheM, 2022
Jing Zhan, Yong Zhang
exaly  

Modification of structural and functional characteristics of casein treated with quercetin via two interaction modes: Covalent and non-covalent interactions

Food Hydrocolloids, 2023
Chuxin Ke, Olayemi Dudu
exaly  

The Role of Non‐Covalent Interactions on Cluster Formation: Pentamer, Hexamers and Heptamer of Difluoromethane

Angewandte Chemie - International Edition, 2021
Camilla Calabrese, Berhane Temelso, Imanol Usabiaga   +2 more
exaly  

The Conversation on Non-Covalent Interactions: an introduction

Journal of Molecular Modeling, 2022
Tim, Clark, Tore, Brinck
openaire   +2 more sources

Non covalent interactions and molecular docking studies on morphine compound

Journal of King Saud University - Science, 2021
Noureddine Issaoui, Omar M Al-Dossary, Aleksandr S Kazachenko   +2 more
exaly  

Non‐Covalent Interactions between Polyvinyl Chloride and Conjugated Polymers Enable Excellent Mechanical Properties and High Stability in Organic Solar Cells

Angewandte Chemie - International Edition, 2023
Chengyi Xiao, Chao Wang, Weiwei Li
exaly  

Non-covalent interactions in dimethylsulfoxide (DMSO) clusters and DFT benchmarking

Journal of Molecular Liquids, 2022
Alhadji Malloum, Jeanet Conradie
exaly