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Molecular Physics Early Career Researcher Prize

Created 01 Jan 2009| Updated 06 Jun 2024 | 34 articles

The Editors of Molecular Physics may award a number of Early Career Researcher Prizes at their discretion to nominated early career authors who deserve special mention.

We hope these prizes will highlight and inspire high quality work from the next generation of researchers.

Prize Winners

  • 2023: I. Popov, J. Witek, K. Arriola Gonzalez

  • 2022: A. Ghosal, A. Roy

  • 2022: G. Silva, X. Liang, G. Kontogeorgis

  • 2021: P. Bryan Changala

  • 2021: Tarak Karmakar

  • 2020: Isabel Bejenke

  • 2020: Thomas Bernet

  • 2019: J.E. Palmer

  • 2019: Jan-Christoph Eichler

  • 2018: Luuk Metselaar, Amin Doostmohammadi & Julia M. Yeomans

  • 2018: Bo Peng & Karol Kowalski

  • 2017: R. Puthumpally-Joseph et al.

  • 2017: Takeshi Yanai, et al.

  • 2017: Kevin S. Silmore, Michael P. Howard & Athanassios Z. Panagiotopoulos

  • 2016: Alejandro J. Garza et al.

  • 2016: M. L. Niu et al.

  • 2015: N.S. Ramrattan, C. Avendaño, E.A. Müller & A. Galindo

  • 2015: Eduardo Carrascosa, Martin Stei, Martin A. Kainz & Roland Wester

  • 2014: Jiangchao Chen, Qingguo Meng, P. Stanley May, Mary T. Berry & Dmitri S. Kilin

  • 2014: Stephan Werth, Gabor Rutkai, Jadran Vrabec, Martin Horsch & Hans Hasse

  • 2013: Felix H.J. Hall, Mireille Aymar, Maurice Raoult, Olivier Dulieu & Stefan Willitsch

  • 2013: A.P. Jones, et al

  • 2012: Sondre K. Schnell, Thijs J.H. Vlugt, Jean-Marc Simon, Dick Bedeaux & Signe Kjelstrup

  • 2012: Miroslav Šulc & Jiří Vaníček

  • 2011: G.D. Dickenson et al.

  • 2011: Matthias Tröndle et al.

  • 2011: James D. Whitfield, Jacob Biamonte & Alán Aspuru-Guzik

Browse the winning papers below and view the Longuet-Higgins Early Career Prize

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Article
Effective hamiltonian of crystal field method for periodic systems containing transition metals
Ilya Popov, Evgeny Plekhanov, Andrei Tchougréeff & Elena Besley

Originally published in Molecular Physics, Volume: 121, Number: 9-10 (19 May 2023) Special Issue of Molecular Physics in Honor of Professor Peter M. W. Gill

Published online: 16 Aug 2022
AbstractforEffective hamiltonian of crystal field method for periodic systems containing transition metals | Full Text | References | PDF (2.1 MB) | EPUB
  • 1595 Views
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Open Access
Article
M-Chem: a modular software package for molecular simulation that spans scientific domains
Jagna Witek, Joseph P. Heindel, Xingyi Guan, Itai Leven, Hongxia Hao, Pavithra Naullage, Allen LaCour, Selim Sami, M. F. S. J. Menger, D. Vale Cofer-Shabica, Eric Berquist, Shirin Faraji, Evgeny Epifanovsky & Teresa Head-Gordon

Originally published in Molecular Physics, Volume: 121, Number: 9-10 (19 May 2023) Special Issue of Molecular Physics in Honor of Professor Peter M. W. Gill

Published online: 07 Oct 2022
AbstractforM-Chem: a modular software package for molecular simulation that spans scientific domains | Full Text | References | PDF (2.4 MB) | EPUB | Supplemental
  • 1703 Views
  • 1 CrossRef citations
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Open Access
Article
Quantum effects of hydrogen storage in ϵ and δ semicrystalline phases of syndiotactic polystyrene through adsorption
Kevin R. Arriola González, Alejandro Gil-Villegas & Susana Figueroa-Gerstenmaier

Originally published in Molecular Physics, Volume: 121, Number: 19-20 (18 Oct 2023) Thermodynamics 2022 Conference

Published online: 14 Aug 2023
AbstractforQuantum effects of hydrogen storage in ϵ and δ semicrystalline phases of syndiotactic polystyrene through adsorption | Full Text | References | PDF (2.6 MB) | EPUB | Supplemental
  • 77 Views
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Free Access
Article
Thermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects
Sondre K. Schnell, Thijs J.H. Vlugt, Jean-Marc Simon, Dick Bedeaux & Signe Kjelstrup

Originally published in Molecular Physics, Volume: 110, Number: 11-12 (10 Jun 2012) Thermodynamics 2011 Conference

Published online: 12 Dec 2011
AbstractforThermodynamics of small systems embedded in a reservoir: a detailed analysis of finite size effects | Full Text | References | PDF (482.2 KB)
  • 991 Views
  • 61 CrossRef citations
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Article
Single molecule studies of quantum dot fluorescence intermittency: evidence for both dark and light-assisted blinking dynamics
Thomas A. Baker, Jessica L. Rouge & David J. Nesbitt

Originally published in Molecular Physics, Volume: 107, Number: 18 (20 Sep 2009) Special Issue on Spectral Dynamics and Related Topics

Published online: 04 Sep 2009
AbstractforSingle molecule studies of quantum dot fluorescence intermittency: evidence for both dark and light-assisted blinking dynamics | Full Text | References | PDF (1.1 MB)
  • 359 Views
  • 9 CrossRef citations
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Article
A corresponding-states framework for the description of the Mie family of intermolecular potentials
N.S. Ramrattan, C. Avendaño, E.A. Müller & A. Galindo

Originally published in Molecular Physics, Volume: 113, Number: 9-10 (19 May 2015) Special Issue in Honour of Tomas Boublik, Ivo Nezbeda, the Czech School of Statistical Mechanics and the Liblice Conference

Published online: 01 Apr 2015
AbstractforA corresponding-states framework for the description of the Mie family of intermolecular potentials | Full Text | References | PDF (426 KB)
  • 2576 Views
  • 63 CrossRef citations
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Open Access
Article
Accelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation
Miroslav Šulc & Jiří Vaníček

Originally published in Molecular Physics, Volume: 110, Number: 9-10 (10 May 2012) Quantum Molecular Dynamics: A Festschrift in Honour of William H. Miller

Published online: 05 Apr 2012
AbstractforAccelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation | Full Text | References | PDF (573.5 KB)
  • 290 Views
  • 17 CrossRef citations
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Article
Vibronic mean-field and perturbation theory for Jahn-Teller and pseudo-Jahn-Teller molecules
P. Bryan Changala

Originally published in Molecular Physics, Volume: 119, Number: 21-22 (17 Nov 2021) Special Issue of Molecular Physics in Honour of John Stanton

Published online: 02 Aug 2021
AbstractforVibronic mean-field and perturbation theory for Jahn-Teller and pseudo-Jahn-Teller molecules | Full Text | References | PDF (2 MB) | EPUB
  • 241 Views
  • 1 CrossRef citations
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Article
Matter-wave interferometry with atoms in high Rydberg states
J. E. Palmer & S. D. Hogan

Originally published in Molecular Physics, Volume: 117, Number: 21 (02 Nov 2019) New Horizons in Chemical Physics: A Special Edition in Honour of Tim Softley, FRS

Published online: 24 Apr 2019
AbstractforMatter-wave interferometry with atoms in high Rydberg states | Full Text | References | PDF (1.8 MB) | EPUB
  • 500 Views
  • 5 CrossRef citations
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Article
Electronically coarse-grained molecular dynamics using quantum Drude oscillators
A.P. Jones, J. Crain, F.S. Cipcigan, V.P. Sokhan, M. Modani & G.J. Martyna

Originally published in Molecular Physics, Volume: 111, Number: 22-23 (01 Dec 2013) Special Issue in Honour of Giovanni Ciccotti on the Occasion of his 70th Birthday

Published online: 08 Oct 2013
AbstractforElectronically coarse-grained molecular dynamics using quantum Drude oscillators | Full Text | References | PDF (657 KB)
  • 412 Views
  • 15 CrossRef citations
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Article
Long-range correction for multi-site Lennard-Jones models and planar interfaces
Stephan Werth, Gabor Rutkai, Jadran Vrabec, Martin Horsch & Hans Hasse

Originally published in Molecular Physics, Volume: 112, Number: 17 (02 Sep 2014) Thermodynamics 2013 Conference

Published online: 29 Nov 2013
AbstractforLong-range correction for multi-site Lennard-Jones models and planar interfaces | Full Text | References | PDF (736.8 KB)
  • 413 Views
  • 27 CrossRef citations
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Article
Laser-induced electron diffraction: inversion of photo-electron spectra for molecular orbital imaging
R. Puthumpally-Joseph, J. Viau-Trudel, M. Peters, T. T. Nguyen-Dang, O. Atabek & E. Charron

Originally published in Molecular Physics, Volume: 115, Number: 15-16 (18 Aug 2017) Special Issue in honour of André D. Bandrauk

Published online: 09 Mar 2017
AbstractforLaser-induced electron diffraction: inversion of photo-electron spectra for molecular orbital imaging | Full Text | References | PDF (745.2 KB)
  • 325 Views
  • 8 CrossRef citations
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Article
Two-dimensional, blue phase tactoids
Luuk Metselaar, Amin Doostmohammadi & Julia M. Yeomans

Originally published in Molecular Physics, Volume: 116, Number: 21-22 (17 Nov 2018) Daan Frenkel – An entropic career

Published online: 10 Jul 2018
AbstractforTwo-dimensional, blue phase tactoids | Full Text | References | PDF (2.8 MB) | Supplemental
  • 408 Views
  • 6 CrossRef citations
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Article
Isomer-specific product formation in the proton transfer reaction of HOCO+ with CO
Eduardo Carrascosa, Martin Stei, Martin A. Kainz & Roland Wester

Originally published in Molecular Physics, Volume: 113, Number: 24 (17 Dec 2015) Atomic and Molecular Collision Mechanisms

Published online: 12 Sep 2015
AbstractforIsomer-specific product formation in the proton transfer reaction of HOCO+ with CO | Full Text | References | PDF (555.2 KB)
  • 414 Views
  • 9 CrossRef citations
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Article
Emergent biaxiality in nematic microflows illuminated by a laser beam
Jan-Christoph Eichler, Robert A. Skutnik, Anupam Sengupta, Marco G. Mazza & Martin Schoen

Originally published in Molecular Physics, Volume: 117, Number: 23-24 (17 Dec 2019) Peter Cummings – A Pillar in the Field of Statistical Mechanics and Molecular Simulation

Published online: 16 Sep 2019
AbstractforEmergent biaxiality in nematic microflows illuminated by a laser beam | Full Text | References | PDF (3.9 MB) | EPUB | Supplemental
  • 211 Views
  • 8 CrossRef citations
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Article
Properties of advanced coupled-cluster Green's function
Bo Peng & Karol Kowalski

Originally published in Molecular Physics, Volume: 116, Number: 5-6 (19 Mar 2018) 57th Sanibel Symposium Proceedings

Published online: 25 Jul 2017
AbstractforProperties of advanced coupled-cluster Green's function | Full Text | References | PDF (456.4 KB)
  • 265 Views
  • 16 CrossRef citations
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Article
Alkali-metal electron spin density shift induced by a helium nanodroplet
Markus Koch, Carlo Callegari & Wolfgang E. Ernst

Originally published in Molecular Physics, Volume: 108, Number: 7-9 (10 Apr 2010) A Special Issue on Spectroscopy and Dynamics in Honour of Richard N. Zare

Published online: 09 Apr 2010
AbstractforAlkali-metal electron spin density shift induced by a helium nanodroplet | Full Text | References | PDF (368.6 KB)
  • 99 Views
  • 9 CrossRef citations
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Article
Collective variables for the study of crystallisation
Tarak Karmakar, Michele Invernizzi, Valerio Rizzi & Michele Parrinello

Originally published in Molecular Physics, Volume: 119, Number: 19-20 (18 Oct 2021) Special Issue in honour of Michael L. Klein FRS

Published online: 01 Mar 2021
AbstractforCollective variables for the study of crystallisation | Full Text | References | PDF (1.8 MB) | EPUB | Supplemental
  • 1581 Views
  • 25 CrossRef citations
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Article
Simulated quantum computation of global minima
Jing Zhu, Zhen Huang & Sabre Kais

Originally published in Molecular Physics, Volume: 107, Number: 19 (10 Oct 2009)

Published online: 21 Sep 2009
AbstractforSimulated quantum computation of global minima | Full Text | References | PDF (2.1 MB)
  • 122 Views
  • 4 CrossRef citations
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Article
Light-assisted cold chemical reactions of barium ions with rubidium atoms
Felix H.J. Hall, Mireille Aymar, Maurice Raoult, Olivier Dulieu & Stefan Willitsch

Originally published in Molecular Physics, Volume: 111, Number: 12-13 (01 Jul 2013) Manipulating Molecules via EM Fields: A Festschrift for Bretislav Friedrich

Published online: 13 Jun 2013
AbstractforLight-assisted cold chemical reactions of barium ions with rubidium atoms | Full Text | References | PDF (544.9 KB)
  • 617 Views
  • 54 CrossRef citations
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Article
A 3D non-local density functional theory for any pore geometry
Thomas Bernet, Manuel M. Piñeiro, Frédéric Plantier & Christelle Miqueu

Originally published in Molecular Physics, Volume: 118, Number: 9-10 (01 Jun 2020) Thermodynamics 2019 Conference

Published online: 21 May 2020
AbstractforA 3D non-local density functional theory for any pore geometry | Full Text | References | PDF (3.1 MB) | EPUB
  • 822 Views
  • 8 CrossRef citations
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Article
Simulation of electronic structure Hamiltonians using quantum computers
James D. Whitfield, Jacob Biamonte & Alán Aspuru-Guzik

Originally published in Molecular Physics, Volume: 109, Number: 5 (10 Mar 2011)

Published online: 03 Mar 2011
AbstractforSimulation of electronic structure Hamiltonians using quantum computers | Full Text | References | PDF (526.8 KB)
  • 5573 Views
  • 308 CrossRef citations
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Article
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
Alejandro J. Garza, Ireneusz W. Bulik, Ana G. Sousa Alencar, Jianwei Sun, John P. Perdew & Gustavo E. Scuseria

Originally published in Molecular Physics, Volume: 114, Number: 7-8 (17 Apr 2016) Special Issue in honour of Andreas Savin

Published online: 21 Dec 2015
AbstractforCombinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions | Full Text | References | PDF (1 MB)
  • 945 Views
  • 23 CrossRef citations
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Article
On the derivations of the Debye–Hückel equations
Gabriel M. Silva, Xiaodong Liang & Georgios M. Kontogeorgis

Originally published in Molecular Physics, Volume: 120, Number: 10 (19 May 2022)

Published online: 28 Apr 2022
AbstractforOn the derivations of the Debye–Hückel equations | Full Text | References | PDF (3.8 MB) | EPUB
  • 1153 Views
  • 11 CrossRef citations
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Free Access
Article
Spectroscopy and perturbation analysis of the CO A1Π −X1Σ+ (2,0), (3,0) and (4,0) bands
M. L. Niu, E. J. Salumbides, A. N. Heays, N. de Oliveira, R. W. Field & W. Ubachs

Originally published in Molecular Physics, Volume: 114, Number: 5 (03 Mar 2016)

Published online: 24 Nov 2015
AbstractforSpectroscopy and perturbation analysis of the CO A1Π −X1Σ+ (2,0), (3,0) and (4,0) bands | Full Text | References | PDF (1,013.4 KB)
  • 319 Views
  • 17 CrossRef citations
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Article
VUV Spectroscopic Study of the D1Πu State of Molecular Deuterium
G.D. Dickenson, T.I. Ivanov, W. Ubachs, M. Roudjane, N. de Oliveira, D. Joyeux, L. Nahon, W.-Ü.L. Tchang-Brillet, M. Glass-Maujean, H. Schmoranzer, A. Knie, S. Kübler & A. Ehresmann

Originally published in Molecular Physics, Volume: 109, Number: 22 (20 Nov 2011)

Published online: 10 Nov 2011
AbstractforVUV Spectroscopic Study of the D1Πu State of Molecular Deuterium | Full Text | References | PDF (1.1 MB) | Supplemental
  • 231 Views
  • 19 CrossRef citations
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Article
A self-consistent systematic optimisation of range-separated hybrid functionals from first principles
Abhisek Ghosal & Amlan K. Roy

Originally published in Molecular Physics, Volume: 120, Number: 3 (01 Feb 2022)

Published online: 27 Sep 2021
AbstractforA self-consistent systematic optimisation of range-separated hybrid functionals from first principles | Full Text | References | PDF (1.6 MB) | EPUB
  • 272 Views
  • 3 CrossRef citations
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Free Access
Article
Influence of the choice of projection manifolds in the CASPT2 implementation
Takeshi Yanai, Yuki Kurashige, Masaaki Saitow, Jakub Chalupský, Roland Lindh & Per-Åke Malmqvist

Originally published in Molecular Physics, Volume: 115, Number: 17-18 (17 Sep 2017) Molecular Quantum Mechanics, Uppsala, Sweden Meeting June 26 - 1 July 2016

Published online: 27 Dec 2016
AbstractforInfluence of the choice of projection manifolds in the CASPT2 implementation | Full Text | References | PDF (468.6 KB) | Supplemental
  • 496 Views
  • 4 CrossRef citations
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Article
Time-dependent excited-state molecular dynamics of photodissociation of lanthanide complexes for laser-assisted metal-organic chemical vapour deposition
Jiangchao Chen, Qingguo Meng, P. Stanley May, Mary T. Berry & Dmitri S. Kilin

Originally published in Molecular Physics, Volume: 112, Number: 3-4 (16 Feb 2014) Proceedings from the 53rd Sanibel Meeting

Published online: 16 Oct 2013
AbstractforTime-dependent excited-state molecular dynamics of photodissociation of lanthanide complexes for laser-assisted metal-organic chemical vapour deposition | Full Text | References | PDF (500.5 KB)
  • 455 Views
  • 26 CrossRef citations
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Article
Cross-polarisation ENDOR for spin-1 deuterium nuclei
Isabel Bejenke, Robert Zeier, Roberto Rizzato, Steffen J. Glaser & Marina Bennati

Originally published in Molecular Physics, Volume: 118, Number: 18 (16 Sep 2020)

Published online: 12 Jun 2020
AbstractforCross-polarisation ENDOR for spin-1 deuterium nuclei | Full Text | References | PDF (3.8 MB) | EPUB
  • 1138 Views
  • 1 CrossRef citations
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Open Access
Article
Trapping colloids near chemical stripes via critical Casimir forces
Matthias Tröndle, Olga Zvyagolskaya, Andrea Gambassi, Dominik Vogt, Ludger Harnau, Clemens Bechinger & Siegfried Dietrich

Originally published in Molecular Physics, Volume: 109, Number: 7-10 (30 Mar 2011) A Special Issue in Honour of Robert Evans

Published online: 08 Apr 2011
AbstractforTrapping colloids near chemical stripes via critical Casimir forces | Full Text | References | PDF (523.6 KB)
  • 330 Views
  • 39 CrossRef citations
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Article
Adding more weight to a molecular recognition unit: the low-frequency modes of carboxylic acid dimers
Zhifeng Xue & Martin A. Suhm

Originally published in Molecular Physics, Volume: 108, Number: 17 (10 Sep 2010) A Special Issue on a workshop from the Solvay Insitutes dealing with molecular complexes in our atmosphere and beyond. Brussels – April 2010

Published online: 06 Sep 2010
AbstractforAdding more weight to a molecular recognition unit: the low-frequency modes of carboxylic acid dimers | Full Text | References | PDF (1,009.9 KB) | Supplemental
  • 278 Views
  • 24 CrossRef citations
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Article
Spectroscopy and perturbation analysis of the A1π (v=0) state of 13 C16 O
M. L. Niu, R. Hakalla, T. Madhu Trivikram, A. N. Heays, N. de Oliveira, E. J. Salumbides & W. Ubachs

Originally published in Molecular Physics, Volume: 114, Number: 19 (01 Oct 2016) A Special Issue on High Resolution Molecular Spectroscopy

Published online: 24 Aug 2016
AbstractforSpectroscopy and perturbation analysis of the A1π (v=0) state of 13 C16 O | Full Text | References | PDF (1.4 MB)
  • 760 Views
  • 12 CrossRef citations
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Open Access
Article
Vapour–liquid phase equilibrium and surface tension of fully flexible Lennard–Jones chains
Kevin S. Silmore, Michael P. Howard & Athanassios Z. Panagiotopoulos

Originally published in Molecular Physics, Volume: 115, Number: 3 (01 Feb 2017)

Published online: 07 Dec 2016
AbstractforVapour–liquid phase equilibrium and surface tension of fully flexible Lennard–Jones chains | Full Text | References | PDF (676 KB)
  • 1617 Views
  • 64 CrossRef citations
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