Pressure-stabilized hexafluorides of first-row transition metals

Jianyan Lin, Qiuping Yang, Xing Li, Xiaohua Zhang, Fei Li and Guochun Yang

Phys. Chem. Chem. Phys., 2022, 24, 1736
DOI: 10.1039/D1CP04446J

Predicting band gaps of ABN3 perovskites: an account from machine learning and first-principle DFT studies

Swarup Ghosh and Joydeep Chowdhury

RSC Adv., 2024, 14, 6385
DOI: 10.1039/D4RA00402G

In‐Situ Electronegativity and the Bridging of Chemical Bonding Concepts

Stefano Racioppi and Martin Rahm

Chemistry A European J, 2021, 27, 18156
DOI: 10.1002/chem.202103477

Crystals of Organic Acid–Base Complexes Defy the ΔpKa Rule Under Compression

Shovan Das, Saied Md Pratik and Ayan Datta

J. Phys. Chem. C, 2024, 128, 17175
DOI: 10.1021/acs.jpcc.4c05301

Electronic structure of mono-, di- and tri-fluorides: Hybrid functional and modified Becke–Johnson potential calculations

Hazem Abu-Farsakh, Mohammed S. Abu-Jafar and Abdallah Qteish

Computational Materials Science, 2024, 237, 112911
DOI: 10.1016/j.commatsci.2024.112911

A Scale of Atomic Electronegativity Based on Floating Spherical Gaussian Orbital Approach

Hiteshi Tandon, Martín Labarca and Tanmoy Chakraborty

ChemistrySelect, 2021, 6, 5622
DOI: 10.1002/slct.202101142

Studying and exploring potential energy surfaces of compressed molecules: A fresh theory from the extreme pressure polarizable continuum model

Roberto Cammi and Bo Chen

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0104269

Deciphering Atomic Polarizability: The Absolute Radii and Orbital Contributions Visited

Richa Khatiwada and Pengfei Li

J. Phys. Chem. A, 2025, 129, 5118
DOI: 10.1021/acs.jpca.5c02786

First-Principles Insights into Pressure-Induced Structural Transformations in Molecular Solids

Pranab Gain, Shovan Das and Ayan Datta

J Indian Inst Sci, 2025
DOI: 10.1007/s41745-025-00483-7

Computation of atomic electronegativity values using atomic and covalent potential: a FSGO based study

Saloni, Dimple Kumari, Hiteshi Tandon, Martín Labarca and Tanmoy Chakraborty

J Math Chem, 2022, 60, 1505
DOI: 10.1007/s10910-022-01376-1

Effect of disorder on thermodynamic instability of binary Rare-earth – Nickel – Palladium compounds

Prashant Singh, Tyler Del Rose and Yaroslav Mudryk

Acta Materialia, 2022, 238, 118205
DOI: 10.1016/j.actamat.2022.118205

Navigating materials chemical space to discover new battery electrodes using machine learning

Mukhtar Lawan Adam, Oyawale Adetunji Moses, Jonathan Pradana Mailoa, Chang-Yu Hsieh, Xue-Feng Yu, Hao Li and Haitao Zhao

Energy Storage Materials, 2024, 65, 103090
DOI: 10.1016/j.ensm.2023.103090

High-Pressure Electrides: A Quantum Chemical Perspective

Stefano Racioppi and Eva Zurek

Annual Review of Materials Research, 2025, 55, 421
DOI: 10.1146/annurev-matsci-080423-124050

From Electronegativity towards Reactivity—Searching for a Measure of Atomic Reactivity

Sture Nordholm

Molecules, 2021, 26, 3680
DOI: 10.3390/molecules26123680

Bond Lengths and Dipole Moments of Diatomic Molecules under Isotropic Pressure with the XP-PCM and GOSTSHYP Models

Jochen Eeckhoudt, Mercedes Alonso, Paul Geerlings and Frank De Proft

J. Chem. Theory Comput., 2024, 20, 7430
DOI: 10.1021/acs.jctc.4c00665

Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime

Felix Zeller, Chieh‐Min Hsieh, Wilke Dononelli and Tim Neudecker

WIREs Comput Mol Sci, 2024, 14
DOI: 10.1002/wcms.1708

Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

Prashant Singh, Tyler Del Rose, Guillermo Vazquez, Raymundo Arroyave and Yaroslav Mudryk

Acta Materialia, 2022, 229, 117759
DOI: 10.1016/j.actamat.2022.117759

Short-to-medium range atomic order of Zr-Cu metallic glasses under compression

Przemyslaw Dziegielewski, Georgos Evangelakis and Jerzy Antonowicz

Computational Materials Science, 2022, 208, 111345
DOI: 10.1016/j.commatsci.2022.111345

Compression Produces a Square-Planar Iron Tetracarbonyl

Pranab Gain, Shovan Das and Ayan Datta

Inorg. Chem., 2022, 61, 9055
DOI: 10.1021/acs.inorgchem.2c00346

The potentials of Si-doped magnesium oxide nanotubes for decontamination of pollutants

Yahaya Saadu Itas, Amina Mohammad Danmadami, Razif Razali and Mayeen Uddin Khandaker

Phys. Scr., 2023, 98, 125946
DOI: 10.1088/1402-4896/ad0941

Enhanced electrochemistry stability of oxygen doped Li6PS5Cl argyrodite solid electrolyte by liquid-phase synthesis

Radian Febi Indrawan, Reiko Matsuda, Kazuhiro Hikima and Atsunori Matsuda

Solid State Ionics, 2023, 401, 116344
DOI: 10.1016/j.ssi.2023.116344

Nitrogen-doped carbon nanoframes modified Li3V2(PO4)3 derived from phytic acid with ultra-high rate performance for rechargeable Li ion batteries

Tao Huanga, Lifeng Guan, Shuai Jin, Dehui Zhang, Wangwen Liao, Xiangyang Zhou, Xingxing Liu, Chen Wu and Wei Zeng

Applied Surface Science, 2025, 680, 161399
DOI: 10.1016/j.apsusc.2024.161399

Electronegativity Equilibration

Francesco Sessa and Martin Rahm

J. Phys. Chem. A, 2022, 126, 5472
DOI: 10.1021/acs.jpca.2c03814

Electron Shells of Periodic Table Elements Visualized by Localized Orbital Locator: Analyzing the Atom’s Structure and Properties

Andrei V. Afonin, Valentin A. Semenov and Alexander V. Vashchenko

Inorg. Chem., 2025, 64, 16096
DOI: 10.1021/acs.inorgchem.5c02518

Pressure Induced Alteration and Stabilization of Intermolecular Stacking in Square‐planar Osmium tetracarbonyl

Shovan Das, Arun K. Pal and Ayan Datta

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202300720

Assessment of Al3+ Ion Selectivity Coefficient (Kij) in Polyurethane Membranes Derived from Castor Oil (Ricinus communis. L) via Separated Solution Method

Firaihanil Jannah, Rinaldi Idroes, Nazaruddin Nazaruddin, Nasrullah Idris, Eka Safitri and Nor Diyana Md Sani

Grimsa J. Sci. Eng. Technol., 2023, 1, 78
DOI: 10.61975/gjset.v1i2.18

Systematic Study of Hard-Wall Confinement-Induced Effects on Atomic Electronic Structure

Hugo Åström and Susi Lehtola

J. Phys. Chem. A, 2025, 129, 2791
DOI: 10.1021/acs.jpca.4c05641

Hydrogen and value-added products yield from hybrid water electrolysis: A critical review on recent developments

Krishnan Veeramani, Gnanaprakasam Janani, Joonyoung Kim, Subramani Surendran, Jaehyoung Lim, Sebastian Cyril Jesudass, Shivraj Mahadik, Hyunjung lee, Tae-Hoon Kim, Jung Kyu Kim and Uk Sim

Renewable and Sustainable Energy Reviews, 2023, 177, 113227
DOI: 10.1016/j.rser.2023.113227

Electronegativity at the Shock Front

Martin Rahm

Propellants Explo Pyrotec, 2023, 48
DOI: 10.1002/prep.202100306