Stepwise on-surface synthesis of thiophene-based polymeric ribbons by coupling reactions and the carbon–fluorine bond cleavage

JOURNAL ARTICLE published 2022 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (22172055) | Natural Science Foundation of Guangdong Province (2018A030313452)

Authors: Liqian Liu | Hengqi Zou | Xinrui Miao | Hin-Lap Yip | Wenli Deng | Yong Cao

Structures of the kinetically trapped i-motif DNA intermediates

JOURNAL ARTICLE published 2016 in Physical Chemistry Chemical Physics

Research funded by National Institute of General Medical Sciences (R00GM106414)

Authors: Alyssa Garabedian | David Butcher | Jennifer L. Lippens | Jaroslava Miksovska | Prem P. Chapagain | Daniele Fabris | Mark E. Ridgeway | Melvin A. Park | Francisco Fernandez-Lima

A DFT study on a borophene/boron nitride interface for its application as an electrode

JOURNAL ARTICLE published 2020 in Physical Chemistry Chemical Physics

Authors: Muhammad Isa Khan | Abdul Majid | Naveed Ashraf | Irslan Ullah

Transport effects in the oxygen reduction reaction on nanostructured, planar glassy carbon supported Pt/GC model electrodes

JOURNAL ARTICLE published 2008 in Physical Chemistry Chemical Physics

Authors: A. Schneider | L. Colmenares | Y. E. Seidel | Z. Jusys | B. Wickman | B. Kasemo | R. J. Behm

Effects of stearyl alcohol monolayer on the structure, dynamics and vibrational sum frequency generation spectroscopy of interfacial water

JOURNAL ARTICLE published 2022 in Physical Chemistry Chemical Physics

Authors: Banshi Das | Amalendu Chandra

Relations between the aromaticity and magnetic dipole transitions in the electronic spectra of hetero[8]circulenes

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Research funded by Suomen Akatemia (The Academy of Finland/275845,297304) | Russian Science Foundation (17-73-20012)

Authors: R. R. Valiev | G. V. Baryshnikov | D. Sundholm

Photochemistry and UV/vis spectroscopy of hydrated vanadium cations, V⁺(H₂O)_n, n = 1–41, a model system for photochemical hydrogen evolution

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Austrian Science Fund (P29174,W1259-N27)

Authors: Jakob Heller | Tobias F. Pascher | Dominik Muß | Christian van der Linde | Martin K. Beyer | Milan Ončák

The growth of a large GdPO₄ crystal guided by theoretical simulation and the study of its phonon properties

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (21921001,22031009,22075282,51772290,61874122)

Authors: Zhongmin Yang | Xinghong Gong | Yujin Chen | Jianhua Huang | Yanfu Lin | Zundu Luo | Shuiquan Deng | Yidong Huang

Decomposition of nitrous oxide in hydrated cobalt(i) clusters: a theoretical insight into the mechanistic roles of ligand-binding modes

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Research Grants Council, University Grants Committee (11304519,11305420)

Authors: Ephrem G. Demissie | Wing Ka Lam | Hayden Thompson | Wai Kit Tang | Chi-Kit Siu

Understanding the broadband near-infrared luminescence in a highly distorted garnet Ca₄HfGe₃O₁₂:Cr³⁺ phosphor

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Authors: Zurong Liao | Jiyou Zhong | Chaojie Li | Huan Jiang | Weiren Zhao

Data-driven approach for benchmarking DFTB-approximate excited state methods

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Research funded by Agencia Nacional de Promoción Científica y Tecnológica (PICT 2017-1506) | Consejo Nacional de Investigaciones Científicas y Técnicas (PIP 112-2017-0100892CO)

Authors: Andrés I. Bertoni | Cristián G. Sánchez

Rotation-tunneling spectrum of the water dimer from instanton theory

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Research funded by Engineering and Physical Sciences Research Council (EP/L010518/1)

Authors: Christophe L. Vaillant | Marko T. Cvitaš

Breakdown of the Stokes–Einstein relation in supercooled water: the jump-diffusion perspective

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Science and Engineering Research Board (ECR/2017/002335)

Authors: Vikas Dubey | Shivam Dueby | Snehasis Daschakraborty

Bareversusprotected tetrairidium clusters by density functional theory

JOURNAL ARTICLE published 2018 in Physical Chemistry Chemical Physics

Research funded by Conselho Nacional de Desenvolvimento Científico e Tecnológico (305161/2015-6) | Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (0082/2015,88881.068346/2014-01) | Fundação de Amparo à Pesquisa do Estado de São Paulo (2011/07623-8,2017/04138-8)

Authors: Maurício J. Piotrowski | Glaucio R. Nagurniak | Eder H. da Silva | Renato L. T. Parreira

Charge-transfer electronic states in organic solar cells: a TDDFT study

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by Universidad Nacional Autónoma de México (SC16-1-IG-37) | Consejo Nacional de Ciencia y Tecnología (245754)

Authors: Andres F. Marmolejo-Valencia | Zaahel Mata-Pinzón | Carlos Amador-Bedolla

Heterogeneity in the microstructure and dynamics of tetraalkylammonium hydroxide ionic liquids: insight from classical molecular dynamics simulations and Voronoi tessellation analysis

JOURNAL ARTICLE published 2020 in Physical Chemistry Chemical Physics

Research funded by Science for Equity, Empowerment and Development Division (EEQ/2018/000494)

Authors: Th. Dhileep N. Reddy | Bhabani S. Mallik

Excited-state dynamics and efficient triplet formation in phenylthiophene compounds

JOURNAL ARTICLE published 2012 in Physical Chemistry Chemical Physics

Authors: Igor L. Zheldakov | Jenna M. Wasylenko | Christopher G. Elles

Two-dimensional AlB₄/Al₂B₂: high-performance Dirac anode materials for sodium-ion batteries

JOURNAL ARTICLE published 2023 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (11974355,61974068)

Authors: Ru-Feng Zou | Xiao-Juan Ye | Xiao-Hong Zheng | Ran Jia | Chun-Sheng Liu

Symmetry-breaking charge transfer in the excited state of directly linked push–pull porphyrin arrays

JOURNAL ARTICLE published 2017 in Physical Chemistry Chemical Physics

Authors: Taeyeon Kim | Jinseok Kim | Hirotaka Mori | Seongchul Park | Manho Lim | Atsuhiro Osuka | Dongho Kim

Formation and topological structure of three-dimensional disordered graphene networks

JOURNAL ARTICLE published 2021 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (11802302,11872063) | Chinese Academy of Sciences (XDB22040402) | University of Science and Technology of China (YD2480002002)

Authors: YongChao Wang | YinBo Zhu | HengAn Wu