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Special Collection in Honor of Women in Chemical Physics and Physical Chemistry

This issue will showcase the diverse and profoundly influential contributions that women have made to the fields of chemical physics and physical chemistry. It will do so in two ways: by featuring contributions from leading women researchers, and by providing a forum in which scientific authors from the entire chemical physics/physical chemistry community can dedicate a paper to any woman or group of women in the field, past or present. The honoree's contributions can be in the form of scientific or technical advances, science policy, education, mentoring, administration, or leadership. The honoree(s) can be of any station, such as colleagues, students, mentors, or historical figures.

Guest Editors: Patricia Thiel, Enge Wang, Geraldine Richmond, Regina de Vivie-Riedle with JCP Editors Emily Weiss, Jennifer Ogilvie, and Angelos Michaelides

Materials, Surfaces, and Interfaces
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Growth, phase transition, and island motion of Au on Ge(111) Free
J. A. Giacomo; C. H. Mullet; S. Chiang
https://doi.org/10.1063/5.0048882
Biological Molecules and Networks
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Atomistic insights into the structure of heptapeptide nanofibers Available to Purchase
Francesca Peccati; Mariona Sodupe
https://doi.org/10.1063/5.0048988
Biological Molecules and Networks
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Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables Available to Purchase
Fikret Aydin; Aleksander E. P. Durumeric; Gabriel C. A. da Hora; John D. M. Nguyen; Myong In Oh; Jessica M. J. Swanson
https://doi.org/10.1063/5.0055489
Materials, Surfaces, and Interfaces
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The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study Available to Purchase
Sarah I. Allec; Manh-Thuong Nguyen; Roger Rousseau; Vassiliki-Alexandra Glezakou
https://doi.org/10.1063/5.0048894
Atoms, Molecules, and Clusters
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Systematic study and uncertainty evaluation of P, T-odd molecular enhancement factors in BaF Available to Purchase
Pi A. B. Haase; Diewertje J. Doeglas; Alexander Boeschoten; Ephraim Eliav; Miroslav Iliaš; Parul Aggarwal; H. L. Bethlem; Anastasia Borschevsky; Kevin Esajas; Yongliang Hao; Steven Hoekstra; Virginia R. Marshall; Thomas B. Meijknecht; Maarten C. Mooij; Kees Steinebach; Rob G. E. Timmermans; Anno P. Touwen; Wim Ubachs; Lorenz Willmann; Yanning Yin; (NL-eEDM Collaboration)
https://doi.org/10.1063/5.0047344
Theoretical Methods and Algorithms
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Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre Available to Purchase
Saeed Moayedpour; Derek Dardzinski; Shuyang Yang; Andrea Hwang; Noa Marom
https://doi.org/10.1063/5.0051343
Biological Molecules and Networks
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Calculation of CYP450 protein–ligand binding and dissociation free energy paths Available to Purchase
Kuan-Hsuan Su; Chin-Teng Wu; Shang-Wei Lin; Seiji Mori; Wei-Min Liu; Hsiao-Ching Yang
https://doi.org/10.1063/5.0046169
Materials, Surfaces, and Interfaces
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Cisplatin uptake and release in pH sensitive zeolitic imidazole frameworks Open Access
Megan J. Thompson; Stephen A. Wells; Tina Düren
https://doi.org/10.1063/5.0046054
Atoms, Molecules, and Clusters
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Multireference calculations on the ground and lowest excited states and dissociation energy of LuF Available to Purchase
Nuno M. S. Almeida; Timothé R. L. Melin; Angela K. Wilson
https://doi.org/10.1063/5.0052312
Atoms, Molecules, and Clusters
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Mapping wave packet bifurcation at a conical intersection in CH3I by attosecond XUV transient absorption spectroscopy Available to Purchase
Kristina F. Chang; Han Wang; Sonia M. Poullain; David Prendergast; Daniel M. Neumark; Stephen R. Leone
https://doi.org/10.1063/5.0056299
Biological Molecules and Networks
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Macromolecular crowding effects on electrostatic binding affinity: Fundamental insights from theoretical, idealized models Available to Purchase
Rachel Kim; Mala L. Radhakrishnan
https://doi.org/10.1063/5.0042082
Materials, Surfaces, and Interfaces
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Mechanical properties of anionic asymmetric bilayers from atomistic simulations Available to Purchase
Wenjuan Jiang (江文娟); Yi-Chun Lin (林宜君); Yun Lyna Luo (罗蕴)
https://doi.org/10.1063/5.0048232
Materials, Surfaces, and Interfaces
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Heterogeneous assembly of water from the vapor phase—Physical experiments and simulations with binding trifunctional organosilanes at the vapor/solid interface Available to Purchase
D. I. I. Senadheera; Neepa M. K. Kuruppu Arachchige; Visal Subasinghege Don; Revati Kumar; Jayne C. Garno
https://doi.org/10.1063/5.0046210
Atoms, Molecules, and Clusters
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Multiwavelets applied to metal–ligand interactions: Energies free from basis set errors Available to Purchase
Anders Brakestad; Peter Wind; Stig Rune Jensen; Luca Frediani; Kathrin Helen Hopmann
https://doi.org/10.1063/5.0046023
Theoretical Methods and Algorithms
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Model protein excited states: MRCI calculations with large active spaces vs CC2 method Available to Purchase
Valérie Brenner; Thibaut Véry; Michael W. Schmidt; Mark S. Gordon; Sophie Hoyau; Nadia Ben Amor
https://doi.org/10.1063/5.0048146
Materials, Surfaces, and Interfaces
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Response of free-standing graphene monolayer exposed to ultrashort intense XUV pulse from free-electron laser Available to Purchase
N. Medvedev; H. Noei; S. Toleikis; B. Ziaja
https://doi.org/10.1063/5.0041261
Atoms, Molecules, and Clusters
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Photo-cycloreversion mechanism in diarylethenes revisited: A multireference quantum-chemical study at the ODM2/MRCI level Available to Purchase
J. Jankowska; M. Martyka; M. Michalski
https://doi.org/10.1063/5.0045830
Materials, Surfaces, and Interfaces
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Hydration of a small protein under carbon nanotube confinement: Adsorbed substates induce selective separation of the dynamical response Available to Purchase
Priti Roy; Neelanjana Sengupta
https://doi.org/10.1063/5.0047078
Theoretical Methods and Algorithms
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Chasing unphysical TD-DFT excited states in transition metal complexes with a simple diagnostic tool Available to Purchase
Federica Maschietto; Marco Campetella; Juan Sanz García; Carlo Adamo; Ilaria Ciofini
https://doi.org/10.1063/5.0050680
Theoretical Methods and Algorithms
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Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry Available to Purchase
E. Duboué-Dijon; J. Hénin
https://doi.org/10.1063/5.0046853
  • Online ISSN 1089-7690
  • Print ISSN 0021-9606

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