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Physical Chemistry Chemical Physics : PCCP|June 10, 2025
Dynamical insights into denitrogenation of 1-pyrazoline: exploring pathways via transition states and a second-order saddleRenuka Pradhan, Upakarasamy LourderajPhysical Chemistry Chemical Physics : PCCP|June 9, 2025
Molecular dynamics-driven drug discoveryDengjie Yan, Yue Ma, Xiang Chen, et al.Physical Chemistry Chemical Physics : PCCP|June 9, 2025
A study on the thermodynamic performance of nano-silicide filled epoxy resin composite materialsHang Zhang, Zhijin Zhang, Chao Liu, et al.Physical Chemistry Chemical Physics : PCCP|June 18, 2025
Molecular dynamics insights into tetrahydrofuran-assisted formation of CH4, CO2, and H2 gas hydratesRamkhelavan Kanaujiya, Atanu K Metya, Nilesh Choudhary, et al.Physical Chemistry Chemical Physics : PCCP|June 16, 2025
Modeling nitric oxide and its dimer: force field development and thermodynamics of dimerizationTijin H G Saji, Thijs J H Vlugt, Sofia Calero, et al.Physical Chemistry Chemical Physics : PCCP|June 12, 2025
Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kineticsXiao Liu, Kevin A Spiekermann, Angiras Menon, et al.Physical Chemistry Chemical Physics : PCCP|June 12, 2025
Proposing explainable descriptors towards enhanced N2 reduction performance on the two-dimensional bismuthine nanosheets modified by p-block element-based electrocatalystsDengning Sun, Xiaokun Du, Jing Chen, et al.Physical Chemistry Chemical Physics : PCCP|June 11, 2025
Ion exchange: an essential piece in the fabrication of zeolite adsorbentsChenxin Li, Tiesen Li, Qingyan Cui, et al.Physical Chemistry Chemical Physics : PCCP|May 12, 2025
Systematic improvement of redox potential calculation of Fe(III)/Fe(II) complexes using a three-layer micro-solvation modelHassan Harb, Rajeev Surendran AssaryPhysical Chemistry Chemical Physics : PCCP|May 12, 2025
Stability of multi-cage water structuresMikhail V KirovPageof 4,898