A Revival of Molecular Surface Electrostatic Potential Statistical Quantities: Ionic Solids and Liquids DOI Creative Commons
Jane S. Murray, Kevin E. Riley, Tore Brinck

и другие.

Crystals, Год журнала: 2024, Номер 14(11), С. 995 - 995

Опубликована: Ноя. 17, 2024

In this paper, we focus on surface electrostatic potentials and a variety of statistically derived quantities defined in terms the potentials. These have been shown earlier to be meaningful describing features these utilized understand interactive tendencies molecules condensed phases. Our current emphasis is ionic salts liquids instead neutral molecules. Earlier work has reviewed. Presently, our results are for singly charged cations anions that can combine form solids or liquids. approach computational, using density functional B3PW91/6-31G(d,p) procedure all calculations. We find consistently average positive negative decrease with size ion, as noted earlier. A model computed statistical allowed us put melting points both together, covering range from 993 °C 11 °C.

Язык: Английский

No Boundaries and Naturally‐Defined Boundaries Obtained via the Electrostatic Potential DOI Open Access
Goedele Roos, Danny E. P. Vanpoucke, Jane S. Murray

и другие.

ChemPhysChem, Год журнала: 2025, Номер unknown

Опубликована: Фев. 13, 2025

Abstract This paper discusses the use of electrostatic potential in both recent and older literature, with an emphasis upon a 2022 Molecular Physics article by Politzer Murray entitled ”Atoms do exist molecules: analysis using potentials at nuclei”. We discuss nuclei how they easily lead to atoms molecules, without physically separating individual atoms. further summarize work group on definitions atomic radii means potential. The earlier studies began 1970’s continued through 1990’s. Unfortunately, access these publications is often limited, cfr . digital libraries limit authorized until certain publication year, papers are not cited current publications. Although still being highly interesting relevant, this literature danger lost. Digging into thus opens up new views. Our feeling that Peter passed ‘on’ vision boundaries between but some useful meaningful can be obtained molecules.

Язык: Английский

Процитировано

1
Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei DOI
Jane S. Murray

Structural Chemistry, Год журнала: 2024, Номер 35(5), С. 1355 - 1364

Опубликована: Авг. 15, 2024

Язык: Английский

Процитировано

4
Halogen Bonds Formed by Halogen’s p/π-Hole in Molecules Help Shape Crystalline Materials DOI
Pradeep R. Varadwaj, Helder M. Marques, Ireneusz Grabowski

и другие.

Crystal Growth & Design, Год журнала: 2025, Номер unknown

Опубликована: Апрель 24, 2025

Язык: Английский

Процитировано

0
Defining the refractory bond: exploring the nature and possibility of titanophilic, zirconophilic, and hafnophilic non-covalent interactions DOI
Pradeep R. Varadwaj, Helder M. Marques, Manuel A. Fernandes

и другие.

CrystEngComm, Год журнала: 2025, Номер unknown

Опубликована: Янв. 1, 2025

Refractory bonds: a new family of σ-/π-hole interactions with group 4 metals (Ti, Zr, Hf) as electrophiles. These halogen bond-like forces may enable strategies in crystallography, catalysis, and supramolecular designs.

Язык: Английский

Процитировано

0
A Revival of Molecular Surface Electrostatic Potential Statistical Quantities: Ionic Solids and Liquids DOI Creative Commons
Jane S. Murray, Kevin E. Riley, Tore Brinck

и другие.

Crystals, Год журнала: 2024, Номер 14(11), С. 995 - 995

Опубликована: Ноя. 17, 2024

In this paper, we focus on surface electrostatic potentials and a variety of statistically derived quantities defined in terms the potentials. These have been shown earlier to be meaningful describing features these utilized understand interactive tendencies molecules condensed phases. Our current emphasis is ionic salts liquids instead neutral molecules. Earlier work has reviewed. Presently, our results are for singly charged cations anions that can combine form solids or liquids. approach computational, using density functional B3PW91/6-31G(d,p) procedure all calculations. We find consistently average positive negative decrease with size ion, as noted earlier. A model computed statistical allowed us put melting points both together, covering range from 993 °C 11 °C.

Язык: Английский

Процитировано

2