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2023 JCP Emerging Investigators Special Collection

The 2023 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. For details and how to submit see https://publishing.aip.org/publications/journals/special-topics/jcp/2023-jcp-emerging-investigators-special-collection/

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Theoretical Methods and Algorithms
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Development of a universal method for vibrational analysis of the terminal alkyne C≡C stretch
Kristina Streu; Sara Hunsberger; Jeanette Patel; Xiang Wan; Clyde A. Daly, Jr.
https://doi.org/10.1063/5.0185580
Liquids, Glasses, and Crystals
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Pressure dependent structure of amorphous magnesium aluminosilicates: The effect of replacing magnesia by alumina at the enstatite composition
Hesameddin Mohammadi; Anita Zeidler; Randall E. Youngman; Henry E. Fischer; Philip S. Salmon
https://doi.org/10.1063/5.0189392
COMMUNICATIONS
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Sampling the reciprocal Coulomb potential in finite anisotropic cells
Tobias Schäfer; William Z. Van Benschoten; James J. Shepherd; Andreas Grüneis
https://doi.org/10.1063/5.0182729
Theoretical Methods and Algorithms
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Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra
Thomas Sayer; Andrés Montoya-Castillo
https://doi.org/10.1063/5.0185578
Theoretical Methods and Algorithms
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Performance of periodic EOM-CCSD for bandgaps of inorganic semiconductors and insulators
Ethan A. Vo; Xiao Wang; Timothy C. Berkelbach
https://doi.org/10.1063/5.0187856
Theoretical Methods and Algorithms
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Computing equilibrium free energies through a nonequilibrium quench
Kangxin Liu; Grant M. Rotskoff; Eric Vanden-Eijnden; Glen M. Hocky
https://doi.org/10.1063/5.0176700
Atoms, Molecules, and Clusters
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Energetic processing of thioacetamide in cryogenic matrices
Sándor Góbi; Barbara Keresztes; Anita Schneiker; Gopi Ragupathy; György Tarczay
https://doi.org/10.1063/5.0177587
Theoretical Methods and Algorithms
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Necessary and sufficient symmetries in Event-Chain Monte Carlo with generalized flows and application to hard dimers
Tristan Guyon; Arnaud Guillin; Manon Michel
https://doi.org/10.1063/5.0168077
Polymers and Soft Matter
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Stability and thinning of liquid jets in the presence of soluble surfactants
Jiayu Li; Harishankar Manikantan
https://doi.org/10.1063/5.0177956
COMMUNICATIONS
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Direct measurement of built-in electric field inside a 2D cavity
Li Li; Jinyang Ling; Dongxu Zhang; Nanyang Wang; Jiamin Lin; Zhonghua Xi; Weigao Xu
https://doi.org/10.1063/5.0180444
Polymers and Soft Matter
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Differential local ordering of mixed crowders determines effective size and stability of ss-DNA capped gold nanoparticle
Sibasankar Panigrahy; Divya Nayar
https://doi.org/10.1063/5.0179238
Polymers and Soft Matter
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Renormalized one-loop theory of correlations in disperse polymer blends
P. M. Rauscher
https://doi.org/10.1063/5.0183860
Advanced Experimental Techniques
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Rapid scan white light two-dimensional electronic spectroscopy with 100 kHz shot-to-shot detection
Asha S. Thomas; Vivek N. Bhat; Vivek Tiwari
https://doi.org/10.1063/5.0179474
Theoretical Methods and Algorithms
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Excited-state normal-mode analysis: The case of porphyrins
Pavel Rukin; Deborah Prezzi; Carlo Andrea Rozzi
https://doi.org/10.1063/5.0173336
Atoms, Molecules, and Clusters
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Strong coupling in mechanically flexible free-standing organic membranes
Kyriacos Georgiou; Modestos Athanasiou; Rahul Jayaprakash; David G. Lidzey; Grigorios Itskos; Andreas Othonos
https://doi.org/10.1063/5.0178144
Polymers and Soft Matter
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Auxetic polymer networks: The role of crosslinking, density, and disorder
Andrea Ninarello; José Ruiz-Franco; Emanuela Zaccarelli
https://doi.org/10.1063/5.0178409
Theoretical Methods and Algorithms
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Modeling nuclear quantum effects on long-range electrostatics in nonuniform fluids
Richard C. Remsing
https://doi.org/10.1063/5.0175808
Liquids, Glasses, and Crystals
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Mode-coupling theory of lattice dynamics for classical and quantum crystals
Aloïs Castellano; J. P. Alvarinhas Batista; Matthieu J. Verstraete
https://doi.org/10.1063/5.0174255
Theoretical Methods and Algorithms
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Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applications
Abdelazim M. A. Abdelgawwad; Daniel Roca-Sanjuán; Antonio Francés-Monerris
https://doi.org/10.1063/5.0170949
Biological Molecules and Networks
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Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopy
Madeline Harper; Uma Nudurupati; Riley J. Workman; Taras I. Lakoba; Nicholas Perez; Delaney Nelson; Yangguang Ou; David Punihaole
https://doi.org/10.1063/5.0177437

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