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Physical Chemistry Chemical Physics : PCCP|November 6, 2009
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionalsNicholas A Besley, Michael J G Peach, David J Tozer
Physical Chemistry Chemical Physics : PCCP|August 8, 2019
Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theoryDonghai Yu, Thijs Stuyver, Chunying Rong, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|April 15, 2014
Integrating 31P DOSY NMR spectroscopy and molecular mechanics as a powerful tool for unraveling the chemical structures of polyoxomolybdate-based amphiphilic nanohybrids in aqueous solutionPavletta Shestakova, Gregory Absillis, Francisco J Martin-Martinez, et al.
Chemical Science|December 1, 2025
Switching on photoreactivity in Ti4-oxo clusters by increasing the size of 1,n-alkane diolate bridging ligandsAshwani Chikara, Alexander R Veale, Stephen E Brown, et al.
The Journal of Organic Chemistry|May 23, 2020
Stereoselective Reductions of 3-Substituted Cyclobutanones: A Comparison between Experiment and TheoryXavier Deraet, Lauren Voets, Ruben Van Lommel, et al.
The Journal of Chemical Physics|February 6, 2008
Excitation energies in density functional theory: an evaluation and a diagnostic testMichael J G Peach, Peter Benfield, Trygve Helgaker, et al.
The Journal of Chemical Physics|April 17, 2012
On the evaluation of the non-interacting kinetic energy in density functional theoryMichael J G Peach, David G J Griffiths, David J Tozer
Molecules (Basel, Switzerland)|January 21, 2023
The Halogen Bond in Weakly Bonded Complexes and the Consequences for Aromaticity and Spin-Orbit CouplingAna V Cunha, Remco W A Havenith, Jari van Gog, et al.
Chemical Science|January 21, 2026
Interplay between diradical character, aromaticity and conductance in oligothiophenesLouis Van Nyvel, Irene Casademont-Reig, Jochen Eeckhoudt, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|February 24, 2004
Ring currents as probes of the aromaticity of inorganic monocycles : P5-, As5-, S2N2, S3N3-, S4N3+, S4N42+, S5N5+, S42+ and Se42+Frank De Proft, Patrick W Fowler, Remco W A Havenith, et al.
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