| 2018 - Longuet-Higgins Prize | Thinh Bui et al. | Spectral analyses of trans- and cis-DOCO transients via comb spectroscopy | 116 | 5-6 |
| 2017 - Longuet-Higgins Prize | Bruno Senjean, Masahisa Tsuchiizu, Vincent Robert & Emmanuel Fromager | Local density approximation in site-occupation embedding theory | 115 | 1-2 |
| 2017 - Early Career Researcher Prize | R. Puthumpally-Joseph et al. | Laser-induced electron diffraction: inversion of photo-electron spectra for molecular orbital imaging | 115 | 15-16 |
| 2017 - Early Career Researcher Prize | Takeshi Yanai, et al | Influence of the choice of projection manifolds in the CASPT2 implementation | 115 | 17-18 |
| 2017 - Early Career Researcher Prize | Kevin S. Silmore, Michael P. Howard & Athanassios Z. Panagiotopoulos | Vapour–liquid phase equilibrium and surface tension of fully flexible Lennard–Jones chains | 115 | 3 |
| 2016 - Longuet-Higgins Prize | Timothy J. H. Hele | On the relation between thermostatted ring-polymer molecular dynamics and exact quantum dynamics | 114 | 9 |
| 2016 - Early Career Researcher Prize | Alejandro J. Garza et al. | Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions | 114 | 7-8 |
| 2016 - Early Career Researcher Prize | M. L. Niu et al. | Spectroscopy and perturbation analysis of the CO A1Π −X1Σ+ (2,0), (3,0) and (4,0) bands | 114 | 5 |
| 2016 - Early Career Researcher Prize | M. L. Niu et al. | Spectroscopy and perturbation analysis of the A1π (v=0) state of 13 C16 O | 114 | 19 |
| 2015 - Longuet-Higgins Prize | H. van Aggelen & G.K.-L. Chan | Single-particle energies and density of states in density functional theory | 113 | 13-14 |
| 2015 - Early Career Researcher Prize | N.S. Ramrattan, C. Avendaño, E.A. Müller & A. Galindo | A corresponding-states framework for the description of the Mie family of intermolecular potentialss | 113 | 9-10 |
| 2015 - Early Career Researcher Prize | Eduardo Carrascosa, Martin Stei, Martin A. Kainz & Roland Wester | Isomer-specific product formation in the proton transfer reaction of HOCO+ with CO | 113 | 24 |
| 2014 - Longuet-Higgins Prize | George H. Booth, Simon D. Smart & Ali Alavi | Linear-scaling and parallelisable algorithms for stochastic quantum chemistry | 112 | 14 |
| 2014 - Early Career Researcher Prize | Jiangchao Chen, Qingguo Meng, P. Stanley May, Mary T. Berry & Dmitri S. Kilin | Time-dependent excited-state molecular dynamics of photodissociation of lanthanide complexes for laser-assisted metal-organic chemical vapour deposition | 112 | 3-4 |
| 2014 - Early Career Researcher Prize | Stephan Werth, Gabor Rutkai, Jadran Vrabec, Martin Horsch & Hans Hasse | Long-range correction for multi-site Lennard-Jones models and planar interfaces | 112 | 17 |
| 2013 - Longuet-Higgins Prize | Łukasz Walewski , Harald Forbert & Dominik Marx | Interaction-induced localisation of protons in hydrogen bonds at superfluid helium temperatures | 111 | 16-17 |
| 2013 - Early Career Researcher Prize | Felix H.J. Hall , Mireille Aymar , Maurice Raoult , Olivier Dulieu & Stefan Willitsch | Light-assisted cold chemical reactions of barium ions with rubidium atoms | 111 | 12-13 |
| 2013 - Early Career Researcher Prize | A.P. Jones, et al | Electronically coarse-grained molecular dynamics using quantum Drude oscillators | 111 | 22-23 |
| 2012 - Longuet-Higgins Prize | A.W. Wiederkehr , H. Schmutz , M. Motsch & F. Merkt | Velocity-tunable slow beams of cold O2 in a single spin-rovibronic state with full angular-momentum orientation by multistage Zeeman deceleration | 110 | 15-6 |
| 2012 - Early Career Researcher Prize | Sondre K. Schnell , Thijs J.H. Vlugt , Jean-Marc Simon , Dick Bedeaux & Signe Kjelstrup | Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects | 110 | 11-12 |
| 2012 - Early Career Researcher Prize | Miroslav Šulc & Jiří Vaníček | Accelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation | 110 | 9-10 |
| 2011 - Longuet-Higgins Prize | Niels Boon & René van Roij | ‘Blue energy’ from ion adsorption and electrode charging in sea and river water | 109 | 7-10 |
| 2011 - Early Career Researcher Prize | G.D. Dickenson et al. | VUV Spectroscopic Study of the D 1Π u State of Molecular Deuterium | 109 | 22 |
| 2011 - Early Career Researcher Prize | Matthias Tröndle et al. | Trapping colloids near chemical stripes via critical Casimir forces | 109 | 7-10 |
| 2011 - Early Career Researcher Prize | James D. Whitfield , Jacob Biamonte & Alán Aspuru-Guzik | Simulation of electronic structure Hamiltonians using quantum computers | 109 | 5 |
| 2010 - Longuet-Higgins Prize | David Case & Frederick R. Manby | The Ornstein–Zernike equation in molecular electronic structure theory | 108 | 3-4 |
| 2010 - Early Career Researcher Prize | Zhifeng Xue & Martin A. Suhm | Adding more weight to a molecular recognition unit: the low-frequency modes of carboxylic acid dimers | 108 | 17 |
| 2010 - Early Career Researcher Prize | Markus Koch , Carlo Callegari & Wolfgang E. Ernst | Alkali-metal electron spin density shift induced by a helium nanodroplet | 108 | 7-9 |
| 2009 - Longuet-Higgins Prize | B.L. Bhargava & Michael L. Klein | Formation of micelles in aqueous solutions of a room temperature ionic liquid: a study using coarse grained molecular dynamics | 107 | 4-6 |
| 2009 - Early Career Researcher Prize | Jing Zhu , Zhen Huang & Sabre Kais | Simulated quantum computation of global minima | 107 | 19 |
| 2009 - Early Career Researcher Prize | Thomas A. Baker , Jessica L. Rouge & David J. Nesbitt | Single molecule studies of quantum dot fluorescence intermittency: evidence for both dark and light-assisted blinking dynamics | 107 | 18 |
