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2020 JCP Emerging Investigators Special Collection

The 2020 JCP Emerging Investigators Special Collection is a highly selective collection of JCP papers by emerging investigators encompassing the entire scope of the journal. The papers accepted into the collection are considered for one of two Best Paper by an Emerging Investigator Awards.

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EDITORIALS
2020 JCP Emerging Investigator Special Collection
Michele Ceriotti; Lasse Jensen; David E. Manolopoulos; Todd J. Martinez; Angelos Michaelides; Jennifer P. Ogilvie; David R. Reichman; Qiang Shi; John E. Straub; Carlos Vega; Lai-Sheng Wang; Emily Weiss; Xiaoyang Zhu; Jennifer L. Stein; Tianquan Lian
https://doi.org/10.1063/5.0078934
Materials, Surfaces, and Interfaces
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On-surface formation of metal–organic coordination networks with C⋯Ag⋯C and C=O⋯Ag interactions assisted by precursor self-assembly
Jeremy F. Schultz; Bing Yang; Nan Jiang
https://doi.org/10.1063/5.0038559
COMMUNICATIONS
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Full-frequency GW without frequency
Sylvia J. Bintrim; Timothy C. Berkelbach
https://doi.org/10.1063/5.0035141
Materials, Surfaces, and Interfaces
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On the happiness of ferroelectric surfaces and its role in water dissociation: The example of bismuth ferrite
Ipek Efe; Nicola A. Spaldin; Chiara Gattinoni
https://doi.org/10.1063/5.0033897
Theoretical Methods and Algorithms
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How to quantify and avoid finite size effects in computational studies of crystal nucleation: The case of heterogeneous ice nucleation
Sarwar Hussain; Amir Haji-Akbari
https://doi.org/10.1063/5.0026355
Atoms, Molecules, and Clusters
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Hydration motifs of ammonium bisulfate clusters show complex temperature dependence
John J. Kreinbihl; Nicoline C. Frederiks; Christopher J. Johnson
https://doi.org/10.1063/5.0037965
Theoretical Methods and Algorithms
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Variational design principles for nonequilibrium colloidal assembly
Avishek Das; David T. Limmer
https://doi.org/10.1063/5.0038652
Polymers and Soft Matter
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Simplicity in mean-field phase behavior of two-component miktoarm star copolymers
Wei Li; Yi-Xin Liu
https://doi.org/10.1063/5.0037979
Theoretical Methods and Algorithms
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Attenuating the fermion sign problem in path integral Monte Carlo simulations using the Bogoliubov inequality and thermodynamic integration
Tobias Dornheim; Michele Invernizzi; Jan Vorberger; Barak Hirshberg
https://doi.org/10.1063/5.0030760
Theoretical Methods and Algorithms
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Mean-field density matrix decompositions
Janus J. Eriksen
https://doi.org/10.1063/5.0030764
Materials, Surfaces, and Interfaces
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The color center singlet state of oxygen vacancies in TiO2
Ji Chen; Nikolay A. Bogdanov; Denis Usvyat; Wei Fang; Angelos Michaelides; Ali Alavi
https://doi.org/10.1063/5.0030658
Theoretical Methods and Algorithms
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Estimating reciprocal partition functions to enable design space sampling
Alex Albaugh; Todd R. Gingrich
https://doi.org/10.1063/5.0025358
Theoretical Methods and Algorithms
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Reconstruction of protein structures from single-molecule time series
Maximilian Topel; Andrew L. Ferguson
https://doi.org/10.1063/5.0024732
COMMUNICATIONS
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IR multiple photon dissociation spectroscopy of MO2+ (M = V, Nb, Ta)
Frank J. Wensink; Maximilian G. Münst; Jakob Heller; Milan Ončák; Joost M. Bakker; Christian van der Linde
https://doi.org/10.1063/5.0024675
Liquids, Glasses, and Crystals
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Effect of particle size distribution on polydisperse hard disks
Pablo Sampedro Ruiz; Ran Ni
https://doi.org/10.1063/5.0026910
Materials, Surfaces, and Interfaces
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Macroscopic surface charges from microscopic simulations
Thomas Sayer; Stephen J. Cox
https://doi.org/10.1063/5.0022596
Theoretical Methods and Algorithms
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A self-consistent field formulation of excited state mean field theory
Tarini S. Hardikar; Eric Neuscamman
https://doi.org/10.1063/5.0019557
Atoms, Molecules, and Clusters
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Unimolecular fragmentation and radiative cooling of isolated PAH ions: A quantitative study
Mark H. Stockett; James N. Bull; Jack T. Buntine; Eduardo Carrascosa; MingChao Ji; Naoko Kono; Henning T. Schmidt; Henning Zettergren
https://doi.org/10.1063/5.0027773
COMMUNICATIONS
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Network analysis reveals how lipids and other cofactors influence membrane protein allostery
Annie M. Westerlund; Oliver Fleetwood; Sergio Pérez-Conesa; Lucie Delemotte
https://doi.org/10.1063/5.0020974
COMMUNICATIONS
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The effects of monovalent metal cations on the crystal and electronic structures of Cs2MBiCl6 (M = Ag, Cu, Na, K, Rb, and Cs) perovskites
Wenwu Shi; Tong Cai; Zhiguo Wang; Ou Chen
https://doi.org/10.1063/5.0021238

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