Hiroshi Ishikita

发表

α-Helices direct excitation energy flow in the Fenna–Matthews–Olson protein

B. Rabenstein, E. Knapp, T. Renger, 2007, Proceedings of the National Academy of Sciences.

Structural Factors That Alter the Redox Potential of Quinones in Cyanobacterial and Plant Photosystem I.

Hiroshi Ishikita, Keisuke Kawashima, 2017, Biochemistry.

Protein conformational gating of enzymatic activity in xanthine oxidoreductase.

Takeshi Nishino, Emil F. Pai, E. Pai, 2012, Journal of the American Chemical Society.

Release of a Proton and Formation of a Low-Barrier Hydrogen Bond between Tyrosine D and D2-His189 in Photosystem II

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2022, ACS physical chemistry Au.

Redox potentials of ubiquinone, menaquinone, phylloquinone, and plastoquinone in aqueous solution

Yuki Kato, Hiroshi Ishikita, Keisuke Saito, 2017, Photosynthesis Research.

Conformational Changes and H-Bond Rearrangements during Quinone Release in Photosystem II

Hiroshi Ishikita, Keisuke Saito, Y. Sugo, 2022, Biochemistry.

Release of Electrons and Protons from Substrate Water Molecules at the Oxygen-Evolving Complex in Photosystem II

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2022, Journal of the Physical Society of Japan.

Requirement of Chloride for the Downhill Electron Transfer Pathway from the Water-Splitting Center in Natural Photosynthesis.

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2021, The journal of physical chemistry. B.

Long-Range Electron Tunneling from the Primary to Secondary Quinones in Photosystem II Enhanced by Hydrogen Bonds with a Nonheme Fe Complex.

H. Tamura, Hiroshi Ishikita, Keisuke Saito, 2021, The journal of physical chemistry. B.

Role of redox-inactive metals in controlling the redox potential of heterometallic manganese–oxido clusters

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2021, Photosynthesis Research.

Two Distinct Oxygen-Radical Conformations in the X-ray Free Electron Laser Structures of Photosystem II.

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2021, The journal of physical chemistry letters.

Dependence of the chlorophyll wavelength on the orientation of a charged group: Why does the accessory chlorophyll have a low site energy in photosystem II?

Hiroshi Ishikita, Keisuke Saito, Koji Mitsuhashi, 2020 .

Proton transfer pathway from the oxygen-evolving complex in photosystem II substantiated by extensive mutagenesis.

Hiroshi Ishikita, Keisuke Kawashima, Yuichiro Takahashi, 2020, Biochimica et biophysica acta. Bioenergetics.

Redox potentials along the redox-active low-barrier H-bonds in electron transfer pathways.

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2020, Physical chemistry chemical physics : PCCP.

Acquirement of water-splitting ability and alteration of the charge-separation mechanism in photosynthetic reaction centers

H. Tamura, Hiroshi Ishikita, Keisuke Saito, 2020, Proceedings of the National Academy of Sciences.

Quenching of Singlet Oxygen by Carotenoids via Ultrafast Super-Exchange Dynamics.

H. Tamura, Hiroshi Ishikita, 2020, The journal of physical chemistry. A.

Redox Potential of the Oxygen-Evolving Complex in the Electron Transfer Cascade of Photosystem II.

Hiroshi Ishikita, Keisuke Kawashima, Keisuke Saito, 2019, The journal of physical chemistry letters.

pKa of ubiquinone, menaquinone, phylloquinone, plastoquinone, and rhodoquinone in aqueous solution

Hiroshi Ishikita, Keisuke Saito, R. Hasegawa, 2017, Photosynthesis Research.

Structurally conserved channels in cyanobacterial and plant photosystem II

Hiroshi C. Watanabe, Hiroshi Ishikita, T. Ikeda, 2017, Photosynthesis Research.

Mechanism of proton-coupled quinone reduction in Photosystem II

A. Rutherford, Hiroshi Ishikita, Keisuke Saito, 2012, Proceedings of the National Academy of Sciences.

Computational Analysis of the Light-induced Electron Transfer Reactions in Photosynthetic Reaction Centers

Hiroshi Ishikita, 2010 .

Control of quinone redox potentials in photosystem II: Electron transfer and photoprotection.

E. Knapp, Hiroshi Ishikita, 2005, Journal of the American Chemical Society.

Proton-mediated photoprotection mechanism in photosystem II

Hiroshi Ishikita, Y. Sugo, 2022, Frontiers in Plant Science.

Oxidation of the non-heme iron complex in photosystem II.

E. Knapp, Hiroshi Ishikita, 2005, Biochemistry.

Mechanism of Mixed-Valence Fe2.5+···Fe2.5+ Formation in Fe4S4 Clusters in the Ferredoxin Binding Motif

Hiroshi Ishikita, Keisuke Saito, Tomoki Kanda, 2022, The journal of physical chemistry. B.

ZBTB2 links p53 deficiency to HIF‐1‐mediated hypoxia signaling to promote cancer aggressiveness

G. Semenza, Y. Tabuchi, H. Date, 2022, EMBO reports.

Rubredoxin Function: Redox Behavior from Electrostatics.

E. Knapp, Hiroshi Ishikita, Gernot Kieseritzky, 2011, Journal of chemical theory and computation.

Protonation states of ammonia/ammonium in the hydrophobic pore of ammonia transporter protein AmtB.

E. Knapp, Hiroshi Ishikita, 2007, Journal of the American Chemical Society.

Proton transfer and conformational changes along the hydrogen bond network in heliorhodopsin

Hiroshi Ishikita, Keisuke Saito, Masaki Tsujimura, 2022, Communications Biology.

Mechanism of Absorption Wavelength Shift of Bacteriorhodopsin During Photocycle.

Hiroshi Ishikita, Tomoyasu Noji, 2022, The journal of physical chemistry. B.

Buffer-assisted proton-coupled electron transfer in a model rhenium-tyrosine complex.

A. Soudackov, Hiroshi Ishikita, S. Hammes‐Schiffer, 2007, Journal of the American Chemical Society.

Nature of Asymmetric Electron Transfer in the Symmetric Pathways of Photosystem I.

H. Tamura, Hiroshi Ishikita, Keisuke Saito, 2021, The journal of physical chemistry. B.

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

Hiroshi C. Watanabe, B. Mizaikoff, T. Kubař, 2017, Physical chemistry chemical physics : PCCP.

Formation of an unusually short hydrogen bond in photoactive yellow protein.

Hiroshi Ishikita, Keisuke Saito, 2013, Biochimica et biophysica acta.

Origin of the pK a shift of the catalytic lysine in acetoacetate decarboxylase

Hiroshi Ishikita, 2010, FEBS letters.

Proton transfer reactions and hydrogen-bond networks in protein environments

Keisuke Saito, Hiroshi Ishikita, Hiroshi Ishikita, 2014, Journal of The Royal Society Interface.

Theoretical Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to Bioenergetics.

Sharon Hammes-Schiffer, Jonathan H Skone, Elizabeth Hatcher, 2008, Coordination chemistry reviews.

D139N mutation of PsbP enhances the oxygen-evolving activity of photosystem II through stabilized binding of a chloride ion

T. Noguchi, K. Ifuku, Hiroshi Ishikita, 2022, PNAS nexus.

Energetics of ionized water molecules in the H-bond network near the Ca2+ and Cl- binding sites in photosystem II.

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2020, Biochemistry.

The Existence of an Isolated Hydronium Ion in the Interior of Proteins

Hiroshi Ishikita, Keisuke Saito, T. Ikeda, 2017, Angewandte Chemie.

Existence of isolated H3O+ in the protein interior

Hiroshi Ishikita, Keisuke Saito, T. Ikeda, 2017 .

Insights into the Protein Functions and Absorption Wavelengths of Microbial Rhodopsins.

Hiroshi Ishikita, Masaki Tsujimura, 2020, The journal of physical chemistry. B.

Redox potential of quinones in photosynthetic reaction centers from Rhodobacter sphaeroides: dependence on protonation of Glu-L212 and Asp-L213.

E. Knapp, G. Morra, Hiroshi Ishikita, 2003, Biochemistry.

Exploring the Retinal Binding Cavity of Archaerhodopsin-3 by Replacing the Retinal Chromophore With a Dimethyl Phenylated Derivative

Hiroshi Ishikita, Keiichi Kojima, Y. Sudo, 2021, Frontiers in Molecular Biosciences.

A sublethal ATP11A mutation associated with neurological deterioration causes aberrant phosphatidylcholine flipping in plasma membranes.

W. Shoji, K. Segawa, M. Suematsu, 2021, The Journal of clinical investigation.

A Single Amino Acid Mutation Converts (R)-5-Diphosphomevalonate Decarboxylase into a Kinase*

H. Kawaide, H. Hemmi, T. Yoshimura, 2016, The Journal of Biological Chemistry.

Correlation between C=O Stretching Vibrational Frequency and pKa Shift of Carboxylic Acids

Hiroshi Ishikita, Keisuke Saito, Tianyang Xu, 2022, The journal of physical chemistry. B.

Structural basis for high selectivity of a rice silicon channel Lsi1

Jian-Ren Shen, Hiroshi Ishikita, N. Yamaji, 2021, Nature Communications.

Mechanism of protonation of the over-reduced Mn4CaO5 cluster in photosystem II.

Hiroshi Ishikita, Keisuke Saito, 2019, Biochimica et biophysica acta. Bioenergetics.

Energetics of proton release on the first oxidation step in the water-oxidizing enzyme

A. Rutherford, Hiroshi Ishikita, Keisuke Saito, 2015, Nature Communications.

Mechanism of Asparagine-Mediated Proton Transfer in Photosynthetic Reaction Centers.

Hiroshi Ishikita, Y. Sugo, 2023, Biochemistry.

Energetic Diversity in the Electron-Transfer Pathways of Type I Photosynthetic Reaction Centers.

Hiroshi Ishikita, Tomoki Kanda, 2023, Biochemistry.

Energetics of the Electron Transfer Pathways in the Homodimeric Photosynthetic Reaction Center.

Hiroshi Ishikita, Tomoki Kanda, 2022, Biochemistry.

Rigidly hydrogen-bonded water molecules facilitate proton transfer in photosystem II.

Hiroshi Ishikita, Keisuke Saito, Naoki Sakashita, 2020, Physical chemistry chemical physics : PCCP.

Origins of Water Molecules in the Photosystem II Crystal Structure.

Hiroshi C. Watanabe, Hiroshi Ishikita, Keisuke Saito, 2017, Biochemistry.

The Nature of the Short Oxygen-Oxygen Distance in the Mn4CaO6 Complex of Photosystem II Crystals.

Hiroshi Ishikita, Keisuke Saito, M. Mandal, 2020, The journal of physical chemistry letters.

Function of redox-active tyrosine in photosystem II.

E. Knapp, Hiroshi Ishikita, 2006, Biophysical journal.

Energetics of Proton Transfer Pathways in Reaction Centers from Rhodobacter sphaeroides

E. Knapp, Hiroshi Ishikita, 2005, Journal of Biological Chemistry.

Electron Acceptor-Donor Iron Sites in the Iron-Sulfur Cluster of Photosynthetic Electron-Transfer Pathways.

Hiroshi Ishikita, Keisuke Saito, Tomoki Kanda, 2021, The journal of physical chemistry letters.

Function of two β-carotenes near the D1 and D2 proteins in photosystem II dimers

E. Knapp, W. Saenger, A. Zouni, 2007 .

Redox potential difference between Desulfovibrio vulgaris and Clostridium beijerinckii flavodoxins.

Hiroshi Ishikita, 2008, Biochemistry.

Influence of the Protein Environment on the Redox Potentials of Flavodoxins from Clostridium beijerinckii*

Hiroshi Ishikita, 2007, Journal of Biological Chemistry.

Proton-Binding Sites of Acid-Sensing Ion Channel 1

Hiroshi Ishikita, 2011, PloS one.

The origin of unidirectional charge separation in photosynthetic reaction centers: nonadiabatic quantum dynamics of exciton and charge in pigment–protein complexes†

H. Tamura, Hiroshi Ishikita, Keisuke Saito, 2021, Chemical science.

Energetic insights into two electron transfer pathways in light-driven energy-converting enzymes† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc00424b

Hiroshi Ishikita, Keisuke Kawashima, 2018, Chemical science.

Electron transfer pathways in a multiheme cytochrome MtrF

Hiroshi C. Watanabe, Hiroshi Ishikita, Yukihide Yamashita, 2017, Proceedings of the National Academy of Sciences.

Proton transfer pathway in anion channelrhodopsin-1

Hiroshi Ishikita, Keiichi Kojima, Masaki Tsujimura, 2021, eLife.

Mechanism of absorption wavelength shifts in anion channelrhodopsin-1 mutants.

Hiroshi Ishikita, Keiichi Kojima, Tomoyasu Noji, 2020, Biochimica et biophysica acta. Bioenergetics.

Green-Sensitive, Long-Lived, Step-Functional Anion Channelrhodopsin-2 Variant as a High-Potential Neural Silencing Tool.

A. Yamanaka, Hiroshi Ishikita, Keiichi Kojima, 2020, The journal of physical chemistry letters.

Structure-guided design enables development of a hyperpolarized molecular probe for the detection of aminopeptidase N activity in vivo

Y. Takakusagi, Yohei Kondo, S. Sando, 2022, Science advances.

Absorption wavelength along chromophore low-barrier hydrogen bonds

H. Tamura, Hiroshi Ishikita, Keisuke Saito, 2022, iScience.

Identification of intermediate conformations in the photocycle of the light-driven sodium-pumping rhodopsin KR2

Hiroshi Ishikita, Masaki Tsujimura, 2021, The Journal of biological chemistry.

pK(a) of a Proton-Conducting Water Chain in Photosystem II.

Hiroshi Ishikita, Keisuke Saito, Naoki Sakashita, 2016, The journal of physical chemistry letters.

Contributions of the protein environment to the midpoint potentials of the A1 phylloquinones and the Fx iron-sulfur cluster in photosystem I.

E. Knapp, J. Golbeck, Hiroshi Ishikita, 2007, Biochemistry.

Redox potentials of chlorophylls in the photosystem II reaction center.

E. Knapp, W. Saenger, B. Loll, 2005, Biochemistry.

Absorption-energy calculations of chlorophyll a and b with an explicit solvent model

Hiroshi Ishikita, Keisuke Saito, Takumi Suzuki, 2017 .

Factors That Differentiate the H-bond Strengths of Water Near the Schiff Bases in Bacteriorhodopsin and Anabaena Sensory Rhodopsin*

H. Kandori, Hiroshi Ishikita, Keisuke Saito, 2012, The Journal of Biological Chemistry.

Mechanism of the formation of proton transfer pathways in photosynthetic reaction centers

Hiroshi Ishikita, Keisuke Saito, Y. Sugo, 2021, Proceedings of the National Academy of Sciences.

Energetics of the Proton Transfer Pathway for Tyrosine D in Photosystem II

Hiroshi Ishikita, Keisuke Saito, Naoki Sakashita, 2016 .

Cationic state distribution over the chlorophyll d-containing P(D1)/P(D2) pair in photosystem II.

Jian-Ren Shen, Hiroshi Ishikita, Keisuke Saito, 2012, Biochimica et biophysica acta.

Redox Potential of Quinones in Both Electron Transfer Branches of Photosystem I*

E. Knapp, Hiroshi Ishikita, 2003, Journal of Biological Chemistry.

Electron Transfer Route between Quinones in Type-II Reaction Centers

H. Tamura, Hiroshi Ishikita, Y. Sugo, 2022, The journal of physical chemistry. B.

How does the QB site influence propagate to the QA site in photosystem II?

K. Hasegawa, T. Noguchi, Hiroshi Ishikita, 2011, Biochemistry.

Redox potential of the non-heme iron complex in bacterial photosynthetic reaction center.

E. Knapp, Hiroshi Ishikita, A. Galstyan, 2007, Biochimica et biophysica acta.

Mutational analysis of the conserved carboxylates of anion channelrhodopsin-2 (ACR2) expressed in Escherichia coli and their roles in anion transport

Hiroshi C. Watanabe, Hiroshi Ishikita, Keiichi Kojima, 2018, Biophysics and physicobiology.

Long-Range Exciton Diffusion via Singlet Revival Mechanism.

H. Tamura, Hiroshi Ishikita, Koki Azumaya, 2019, The journal of physical chemistry letters.

Mechanism of Radical Formation in the H-Bond Network of D1-Asn298 in Photosystem II.

Hiroshi Ishikita, Keisuke Kawashima, Keisuke Saito, 2018, Biochemistry.

Mechanism of tyrosine D oxidation in Photosystem II

A. Rutherford, Hiroshi Ishikita, Keisuke Saito, 2013, Proceedings of the National Academy of Sciences.

Influence of the axial ligand on the cationic properties of the chlorophyll pair in photosystem II from Thermosynechococcus vulcanus.

Jian-Ren Shen, Hiroshi Ishikita, Keisuke Saito, 2012, Biophysical journal.

Short hydrogen bond between redox-active tyrosine Y(Z) and D1-His190 in the photosystem II crystal structure.

Jian-Ren Shen, Toyokazu Ishida, Hiroshi Ishikita, 2011, Biochemistry.

Distribution of the cationic state over the chlorophyll pair of the photosystem II reaction center.

N. Kamiya, Jian-Ren Shen, M. Sugiura, 2011, Journal of the American Chemical Society.

How photosynthetic reaction centers control oxidation power in chlorophyll pairs P680, P700, and P870.

E. Knapp, W. Saenger, B. Loll, 2006, Proceedings of the National Academy of Sciences of the United States of America.

Cationic state of accessory chlorophyll and electron transfer through pheophytin to plastoquinone in photosystem II.

E. Knapp, W. Saenger, B. Loll, 2006, Angewandte Chemie.

Energetics of a possible proton exit pathway for water oxidation in photosystem II.

E. Knapp, W. Saenger, B. Loll, 2006, Biochemistry.

Light-induced Hydrogen Bonding Pattern and Driving Force of Electron Transfer in AppA BLUF Domain Photoreceptor*

Hiroshi Ishikita, 2008, Journal of Biological Chemistry.

Redox potentials of chlorophylls and beta-carotene in the antenna complexes of photosystem II.

E. Knapp, Hiroshi Ishikita, 2005, Journal of the American Chemical Society.

Redox potential of cytochrome c550 in the cyanobacterium Thermosynechococcus elongates

E. Knapp, Hiroshi Ishikita, 2005, FEBS letters.

Tuning electron transfer by ester‐group of chlorophylls in bacterial photosynthetic reaction center

E. Knapp, W. Saenger, B. Loll, 2005, FEBS letters.

Vectorial Proton Transport Mechanism of RxR, a Phylogenetically Distinct and Thermally Stable Microbial Rhodopsin

Hiroshi Ishikita, Susumu Yoshizawa, Keiichi Kojima, 2020, Scientific Reports.

Cationic state distribution over the P700 chlorophyll pair in photosystem I.

Hiroshi Ishikita, Keisuke Saito, 2011, Biophysical journal.

Electrostatic influence of PsaC protein binding to the PsaA/PsaB heterodimer in photosystem I.

E. Knapp, J. Golbeck, Hiroshi Ishikita, 2006, Biophysical journal.

Electron-Transfer Route in the Early Oxidation States of the Mn4CaO5 Cluster in Photosystem II

H. Tamura, Hiroshi Ishikita, Keisuke Saito, 2022, The journal of physical chemistry. B.

Protonation structure of the closed-cubane conformation of the O2-evolving complex in photosystem II

Hiroshi Ishikita, Keisuke Saito, H. Mino, 2022, PNAS nexus.

H atom positions and nuclear magnetic resonance chemical shifts of short H bonds in photoactive yellow protein.

Keisuke Saito, Hiroshi Ishikita, Hiroshi Ishikita, 2012, Biochemistry.

Deformation of chlorin rings in the Photosystem II crystal structure.

N. Kamiya, Jian-Ren Shen, Y. Umena, 2012, Biochemistry.

Redox potentials of ubiquinone, menaquinone, phylloquinone, and plastoquinone in aqueous solution

Yuki Kato, Hiroshi Ishikita, Keisuke Saito, 2017, Photosynthesis Research.

Characterization of Tryptophan Oxidation Affecting D1 Degradation by FtsH in the Photosystem II Quality Control of Chloroplasts

W. Sakamoto, M. Hippler, M. Scholz, 2023, bioRxiv.

O2 evolution and recovery of the water-oxidizing enzyme

Hiroshi Ishikita, Keisuke Kawashima, Keisuke Saito, 2018, Nature Communications.

Reply to Breuer et al.: Molecular dynamics simulations do not provide functionally relevant values of redox potential in MtrF

Hiroshi C. Watanabe, Hiroshi Ishikita, Yukihide Yamashita, 2017, Proceedings of the National Academy of Sciences.

Basicity of N5 in semiquinone enhances the rate of respiratory electron outflow in Shewanella oneidensis MR-1

A. Okamoto, K. Nealson, K. Hashimoto, 2019, bioRxiv.

Characterization of tryptophan oxidation affecting D1 degradation by FtsH in the photosystem II quality control of chloroplasts

W. Sakamoto, M. Hippler, M. Scholz, 2023, bioRxiv.

Insights into the protonation state and spin structure for the g = 2 multiline electron paramagnetic resonance signal of the oxygen-evolving complex

Hiroshi Ishikita, Keisuke Saito, H. Mino, 2023, PNAS nexus.

Structural and energetic insights into Mn-to-Fe substitution in the oxygen-evolving complex

Hiroshi Ishikita, M. Saito, Keisuke Saito, 2023, iScience.

Identification of the protonation and oxidation states of the oxygen-evolving complex in the low-dose X-ray crystal structure of photosystem II

Hiroshi Ishikita, S. Nakao, Keisuke Saito, 2023, Frontiers in Plant Science.

pKa of the ligand water molecules in the oxygen-evolving Mn4CaO5 cluster in photosystem II

Hiroshi Ishikita, Keisuke Saito, Minesato Nakagawa, 2020, Communications Chemistry.

Tyrosine Deprotonation and Associated Hydrogen Bond Rearrangements in a Photosynthetic Reaction Center

Hiroshi Ishikita, 2011, PloS one.

Influence of the Ca(2+) ion on the Mn4Ca conformation and the H-bond network arrangement in Photosystem II.

Hiroshi Ishikita, Keisuke Saito, 2014, Biochimica et biophysica acta.

Predicting drug-resistant mutations of HIV protease.

A. Warshel, Hiroshi Ishikita, 2008, Angewandte Chemie.

Vectorial Proton Transport Mechanism of RxR, a Phylogenetically Distinct and Thermally Stable Microbial Rhodopsin

Hiroshi Ishikita, Susumu Yoshizawa, Keiichi Kojima, 2020, Scientific Reports.

Absence of electron-transfer-associated changes in the time-dependent X-ray free-electron laser structures of the photosynthetic reaction center

Hiroshi Ishikita, Keisuke Saito, Y. Sugo, 2023, eLife.

Cation solvation with quantum chemical effects modeled by a size-consistent multi-partitioning quantum mechanics/molecular mechanics method.

Hiroshi C. Watanabe, B. Mizaikoff, T. Kubař, 2017, Physical chemistry chemical physics : PCCP.

Interplay of two low-barrier hydrogen bonds in long-distance proton-coupled electron transfer for water oxidation

Hiroshi Ishikita, Keisuke Saito, Shunya Nishio, 2023, PNAS nexus.

Origins of Water Molecules in the Photosystem II Crystal Structure.

Hiroshi C. Watanabe, Hiroshi Ishikita, Keisuke Saito, 2017, Biochemistry.

Energetics of short hydrogen bonds in photoactive yellow protein

Hiroshi Ishikita, Keisuke Saito, 2011, Proceedings of the National Academy of Sciences.

ZBTB7A forms a heterodimer with ZBTB2 and inhibits ZBTB2 homodimerization required for full activation of HIF-1.

Hiroshi Ishikita, Minoru Kobayashi, S. Koyasu, 2024, Biochemical and biophysical research communications.

Redox Potentials of Iron–Sulfur Clusters in Type I Photosynthetic Reaction Centers

Hiroshi Ishikita, Tomoki Kanda, 2023, The journal of physical chemistry. B.