G. Schreckenbach

发表

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

S. C. Rogers, A. Turner, W. Thiel, 2003 .

The calculation of NMR shielding tensors based on density functional theory and the frozen‐core approximation

G. Schreckenbach, T. Ziegler, 1996 .

Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2− (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

Richard L. Martin, G. Schreckenbach, P. Hay, 1999 .

Substitution Effects on the Water Oxidation of Ruthenium Catalysts: A Quantum-Chemical Look

G. Schreckenbach, C. Berlinguette, Derek J. Wasylenko, 2015 .

Theoretical Studies of the Properties and Solution Chemistry of AnO22+and AnO2+Aquo Complexes for An = U, Np, and Pu

Richard L. Martin, G. Schreckenbach, P. Hay, 2000 .

Computational studies of the interactions of I− and I3− with TiO2 clusters: implications for dye-sensitized solar cells

G. Schreckenbach, A. Asaduzzaman, 2011 .

Achieved negative differential resistance behavior of Si/B-substituted into a C6 chain sandwiched between capped carbon nanotube junctions

G. Schreckenbach, S. Noorizadeh, Z. Mahdavifar, 2022, RSC advances.

Oxo-functionalization and reduction of the uranyl ion through lanthanide-element bond homolysis: synthetic, structural, and bonding analysis of a series of singly reduced uranyl-rare earth 5f1-4f(n) complexes.

G. Schreckenbach, R. Caciuffo, N. Magnani, 2013, Journal of the American Chemical Society.

Proton aﬃnities of pertechnetate (TcO 4 (cid:2) ) and perrhenate (ReO 4 (cid:2) ) †

Rebecca L. Davis, G. Schreckenbach, W. Lukens, 2020 .

DFT study of oxo-functionalized pentavalent dioxouranium complexes: structure, bonding, ligand exchange, dimerization, and U(V)/U(IV) reduction of OUOH and OUOSiH3 complexes.

G. Schreckenbach, S. Odoh, 2013, Inorganic chemistry.

Oxygen exchange in uranyl hydroxide via two "nonclassical" ions.

G. Schreckenbach, M. Bühl, 2010, Inorganic chemistry.

Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell.

G. Schreckenbach, A. Asaduzzaman, 2011, Physical chemistry chemical physics : PCCP.

Environmental Mercury Chemistry - In Silico.

Sarah J. Cooper, Jerry M. Parks, Jeremy C. Smith, 2019, Accounts of chemical research.

Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO.

G. Schreckenbach, Craig A. Peeples, 2016, Journal of chemical theory and computation.

Computational study of the ground state properties of iodine and polyiodide ions

G. Schreckenbach, A. Asaduzzaman, 2009 .

Theoretical Study of p- and n-Doping of Polythiophene- and Polypyrrole-Based Conjugated Polymers

G. Schreckenbach, W. Jayasundara, W. S. Jayasundara, 2020 .

Diels-Alder reaction of tetraarylcyclopentadienones with benzo[b]thiophene S,S-dioxides: an unprecedented de-oxygenation vs. sulfur dioxide extrusion.

G. Schreckenbach, A. Mohanakrishnan, P. Manikandan, 2020, Chemical communications.

A Reassessment of the First Metal-Carbonyl Dissociation Energy in M(CO)4 (M = Ni, Pd, Pt), M(CO)5 (M = Fe, Ru, Os), and M(CO)6 (M = Cr, Mo, W) by a Quasirelativistic Density Functional Method

G. Schreckenbach, T. Ziegler, Jian Li, 1995 .

Characterising lone-pair activity of lead(II) by 207Pb solid-state NMR spectroscopy: coordination polymers of [N(CN)2]- and [Au(CN)2]- with terpyridine ancillary ligands.

G. Schreckenbach, V. Michaelis, S. Kroeker, 2011, Chemistry.

The calculation of 77Se chemical shifts using gauge including atomic orbitals and density functional theory

G. Schreckenbach, Y. Ruiz-Morales, T. Ziegler, 1996 .

3,4–Dimethyl diphenyldithiophosphate of mononuclear cobalt(II) with N-donor ligands: Synthesis, structural characterization, DFT and antibacterial studies

G. Schreckenbach, Sandeep Kumar, S. Jaglan, 2017 .

Synthesis, characterization and structures of methylmercury complexes with selenoamino acids.

G. Schreckenbach, Feiyue Wang, Mohammad A. K. Khan, 2009, Dalton transactions.

Topological phase in oxidized zigzag stanene nanoribbons

G. Schreckenbach, M. Modarresi, M. R. Roknabadi, 2016, 1610.08443.

Interaction potential energy surface between superatoms.

G. Schreckenbach, W. Xie, Yang Gao, 2020, Chemical communications.

Uranium(iv) alkyl cations: synthesis, structures, comparison with thorium(iv) analogues, and the influence of arene-coordination on thermal stability and ethylene polymerization activity

P. Ayers, G. Schreckenbach, J. Britten, 2022, Chemical science.

Advancing the Am Extractant Design through the Interplay among Planarity, Preorganization, and Substitution Effects.

G. Schreckenbach, E. Batista, Jing Su, 2022, Inorganic chemistry.

Actinium coordination chemistry: A density functional theory study with monodentate and bidentate ligands

G. Schreckenbach, Josef Tomeček, Ceng Li, 2022, J. Comput. Chem..

Theoretical study of the structural properties of plutonium(IV) and (VI) complexes.

G. Schreckenbach, S. Odoh, 2011, The journal of physical chemistry. A.

First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects

G. Schreckenbach, T. Ziegler, Jian Li, 1994 .

Polythiophene: From Fundamental Perspectives to Applications

G. Schreckenbach, M. Freund, T. P. Kaloni, 2017 .

Stabilization of hydrated AcIII cation: the role of superatom states in actinium-water bonding

G. Schreckenbach, Yang Gao, Payal Grover, 2021, Chemical science.

Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT Investigation.

G. Schreckenbach, Qingjiang Pan, Hong-Bo Zhao, 2017, Inorganic chemistry.

Adsorption of uranyl species onto the rutile (110) surface: a periodic DFT study.

G. Schreckenbach, Qingjiang Pan, S. Odoh, 2012, Chemistry.

Interdisciplinary Round-Robin Test on Molecular Spectroscopy of the U(VI) Acetate System

N. Washton, N. Rösch, J. Platts, 2019, ACS omega.

Theoretical study of the reduction of uranium(VI) aquo complexes on titania particles and by alcohols.

Georg Schreckenbach, Feiyue Wang, Qing-Jiang Pan, 2012, Chemistry.

Oxo-exchange of gas-phase uranyl, neptunyl, and plutonyl with water and methanol.

G. Schreckenbach, Jing Zhao, S. Odoh, 2014, Inorganic chemistry.

Cation-cation interactions in [(UO2)2(OH)n](4-n) complexes.

N. Govind, W. D. de Jong, G. Schreckenbach, 2013, Inorganic chemistry.

DFT study of uranyl peroxo complexes with H2O, F-, OH-, CO3(2-), and NO3(-).

G. Schreckenbach, S. Odoh, 2013, Inorganic chemistry.

Strongly coupled binuclear uranium-oxo complexes from uranyl oxo rearrangement and reductive silylation.

G. Schreckenbach, N. Magnani, J. Love, 2012, Nature chemistry.

Neptunium(VII) in high-ionic-strength alkaline solutions — [NpO2(OH)4]1– or [NpO4(OH)2]3–?

G. Schreckenbach, John E. C. Wren, 2009 .

Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells.

Georg Schreckenbach, G. Schreckenbach, Abu Md Asaduzzaman, 2010, Physical chemistry chemical physics : PCCP.

Conformational preference of fused carbohydrate-templated proline analogues--a computational study.

G. Schreckenbach, S. Wetmore, F. Schweizer, 2013, The journal of physical chemistry. B.

Density functional calculations of NMR chemical shifts and ESR g-tensors

G. Schreckenbach, T. Ziegler, 1998 .

Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding.

G. Schreckenbach, Wei Jiang, Liu-Pan Yang, 2018, Journal of the American Chemical Society.

Structural and spectroscopic impact of tuning the stereochemical activity of the lone pair in lead(II) cyanoaurate coordination polymers via ancillary ligands.

Michael J. Katz, Haiyan Lu, G. Schreckenbach, 2008, Inorganic chemistry.

Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

G. Schreckenbach, S. Odoh, E. Batista, 2013 .

Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle.

N. Bell, G. Schreckenbach, J. Love, 2016, Dalton transactions.

The implementation of analytical energy gradients based on a quasi‐relativistic density functional method: The application to metal carbonyls

Georg Schreckenbach, Jian Li, Tom Ziegler, 1995 .

Origin of the Hydridic 1H NMR Chemical Shift in Low-Valent Transition-Metal Hydrides

G. Schreckenbach, Y. Ruiz-Morales, T. Ziegler, 1996 .

Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

G. Schreckenbach, T. Ziegler, 1995 .

Differential uranyl(v) oxo-group bonding between the uranium and metal cations from groups 1, 2, 4, and 12; a high energy resolution X-ray absorption, computational, and synthetic study

G. Schreckenbach, N. Magnani, J. Love, 2019, Chemical science.

Theoretical study of structural, spectroscopic and reaction properties of trans-bis(imido) uranium(VI) complexes.

G. Schreckenbach, Qingjiang Pan, Yuanru Guo, 2013, Inorganic chemistry.

Highly valence-diversified binuclear uranium complexes of a schiff-base polypyrrolic macrocycle: prediction of unusual structures, electronic properties, and formation reactions.

G. Schreckenbach, Qingjiang Pan, Junming Yao, 2015, Inorganic chemistry.

Proton affinities of pertechnetate (TcO4-) and perrhenate (ReO4-).

Rebecca L. Davis, G. Schreckenbach, W. Lukens, 2020, Physical chemistry chemical physics : PCCP.

Co-linear, double-uranyl coordination by an expanded Schiff-base polypyrrole macrocycle.

G. Schreckenbach, J. Love, Qingjiang Pan, 2012, Dalton transactions.

Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes.

G. Schreckenbach, J. Love, Qingjiang Pan, 2012, Dalton transactions.

Chalcogenophilicity of mercury.

G. Schreckenbach, A. Asaduzzaman, 2011, Inorganic chemistry.

Theoretical predictions of cofacial bis(actinyl) complexes of a stretched Schiff-base calixpyrrole ligand.

G. Schreckenbach, J. Love, Qingjiang Pan, 2011, Chemical communications.

The 57Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

Georg Schreckenbach, G. Schreckenbach, 1999 .

A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium(IV), (V) and (VI).

Georg Schreckenbach, G. Schreckenbach, Grigory A Shamov, 2007, Chemistry.

Theoretical actinide molecular science.

Georg Schreckenbach, G. Schreckenbach, Grigory A Shamov, 2010, Accounts of chemical research.

Theoretical investigation of low-valent uranium and transuranium complexes of a flexible small-cavity macrocycle: structural, formation reaction and redox properties.

G. Schreckenbach, Qingjiang Pan, Z. Bao, 2016, Dalton transactions.

Mixed uranium chloride fluorides UF6-nCln and methoxyuranium fluorides UF6-n(OCH3)n: a theoretical study of equilibrium geometries, vibrational frequencies, and the role of the f orbitals.

G. Schreckenbach, 2000, Inorganic chemistry.

Theoretical investigation of U(i) arene complexes: is the elusive monovalent oxidation state accessible?

G. Schreckenbach, Qingjiang Pan, Yuanru Guo, 2019, New Journal of Chemistry.

Could new U(ii) complexes be accessible via tuning hybrid heterocalix[4]arene? A theoretical study of redox and structural properties.

G. Schreckenbach, Qingjiang Pan, Hong-Bo Zhao, 2018, Dalton transactions.

Highly Diverse Bonding between Two U3+ Ions When Ligated by a Flexible Polypyrrolic Macrocycle

G. Schreckenbach, Qingjiang Pan, Dong-Mei Su, 2015 .

Binuclear hexa- and pentavalent uranium complexes with a polypyrrolic ligand: a density functional study of water- and hydronium-induced reactions.

G. Schreckenbach, Qingjiang Pan, 2010, Inorganic chemistry.

Binuclear uranium(VI) complexes with a "pacman" expanded porphyrin: computational evidence for highly unusual bis-actinyl structures.

G. Schreckenbach, Qingjiang Pan, G. Shamov, 2010, Chemistry.

Ab initio study of strain and electric field dependent variation in electronic and thermoelectric properties of PdS2

G. Schreckenbach, Sohail Ahmad, 2020 .

A computational investigation of polypyrrolic macrocyclic actinyl complexes: effects of explicit solvent coordination on structure, vibrational spectra and redox property

G. Schreckenbach, Qingjiang Pan, Yuting Zhong, 2016, Theoretical Chemistry Accounts.

Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes

Georg Schreckenbach, Tom Ziegler, G. Schreckenbach, 1997 .

Subtle Interactions and Electron Transfer between U(III) , Np(III) , or Pu(III) and Uranyl Mediated by the Oxo Group.

G. Schreckenbach, R. Caciuffo, N. Magnani, 2016, Angewandte Chemie.

NMR Shielding Calculations across the Periodic Table: Diamagnetic Uranium Compounds. 1. Methods and Issues

G. Schreckenbach, T. Ziegler, S. Wolff, 2000 .

Relativistic density functional theory study of dioxoactinide(VI) and -(V) complexation with alaskaphyrin and related Schiff-base macrocyclic ligands.

G. Schreckenbach, G. Shamov, 2006, The journal of physical chemistry. A.

Calculation of125Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory

Yosadara Ruiz-Morales, Georg Schreckenbach, Tom Ziegler, 1997 .

Conformation/Tautomerization effect on the pKa values of lumazine and 6‐thienyllumazine

G. Schreckenbach, A. T. Afaneh, 2014 .

Intramolecular hydrogen bond-controlled prolyl amide isomerization in glucosyl 3'(S)-hydroxy-5'-hydroxymethylproline hybrids: influence of a C-5'-hydroxymethyl substituent on the thermodynamics and kinetics of prolyl amide cis/trans isomerization.

G. Schreckenbach, S. Wetmore, F. Schweizer, 2009, The Journal of organic chemistry.

Understanding the Coordination Chemistry of AmIII/CmIII in the DOTA Cavity: Insights from Energetics and Electronic Structure Theory.

G. Schreckenbach, Yang Gao, E. Varathan, 2023, Inorganic chemistry.

Crown ether inclusion complexes of the early actinide elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: a relativistic density functional study.

G. Schreckenbach, P. Hay, G. Shamov, 2008, Inorganic chemistry.

Pteridine-based fluorescent pH sensors designed for physiological applications

G. Schreckenbach, Na’il Saleh, Yaseen A. Al-Soud, 2012 .

Prediction of beryllium clusters (Ben; n = 3-25) from first principles.

G. Schreckenbach, Yang Gao, Zabiollah Mahdavifar, 2021, Physical chemistry chemical physics : PCCP.

Simple computational screening of potential singlet fission molecules

G. Schreckenbach, Christophe Match, Jeffery Perkins, 2018, Theoretical Chemistry Accounts.

Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+

G. Schreckenbach, Feiyue Wang, A. T. Afaneh, 2012, Theoretical Chemistry Accounts.

2d Mg2m2x5 (M= B, Al, Ga, in, Tl; X=S, Se, Te) Monolayers: Novel Stable Semiconductors for Water Splitting Photocatalysts

G. Schreckenbach, Zabiollah Mahdavifar, Behnaz Abyaz, 2023, SSRN Electronic Journal.

Band gap modulation in polythiophene and polypyrrole-based systems

G. Schreckenbach, M. Freund, T. P. Kaloni, 2016, Scientific Reports.

Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study.

G. Schreckenbach, M. Bühl, G. Wipff, 2009, Inorganic chemistry.

Theoretical study of the oxygen exchange in uranyl hydroxide. An old riddle solved?

G. Schreckenbach, G. Shamov, 2008, Journal of the American Chemical Society.

Comparative Study of a Decadentate Acyclic Chelate, HOPO-O10, and Its Octadentate Analogue, HOPO-O8, for Radiopharmaceutical Applications.

G. Schreckenbach, H. Yang, Yang Gao, 2023, Inorganic chemistry.

Current developments in silicene and germanene

G. Schreckenbach, M. Freund, T. P. Kaloni, 2015, 1512.06300.

Electrically Engineered Band Gap in Two-Dimensional Ge, Sn, and Pb: A First-Principles and Tight-Binding Approach

G. Schreckenbach, M. Freund, M. Modarresi, 2015, 1504.04601.

Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine-Based Mercury Sensor.

Georg Schreckenbach, G. Schreckenbach, Akef T Afaneh, 2015, The journal of physical chemistry. A.

Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)

G. Schreckenbach, Feiyue Wang, A. Asaduzzaman, 2012 .

Adsorption of Na and Hg on the Ice(Ih) Surface: A Density-Functional Study

G. Schreckenbach, A. Asaduzzaman, 2010 .

The Structural and Electronic Properties of Pristine and Doped Polythiophene: Periodic Versus Molecular Calculations

G. Schreckenbach, M. Freund, T. P. Kaloni, 2015, 1501.04113.

Density functional calculations of 19F and 235U NMR chemical shifts in uranium (VI) chloride fluorides UF6−nCln: Influence of the relativistic approximation and role of the exchange‐correlation functional

G. Schreckenbach, 2005 .

Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

G. Schreckenbach, M. Freund, T. P. Kaloni, 2014, 1409.5356.

Adsorption of Actinide (U-Pu) Complexes on the Silicene and Germanene Surface - a Theoretical Study.

G. Schreckenbach, Laura S. Ferch, Payal Grover, 2020, Journal of Physical Chemistry A.

Density functional studies of actinyl aquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method.

G. Schreckenbach, G. Shamov, 2005, The journal of physical chemistry. A.

Differential Solvation.

G. Schreckenbach, 2017, Chemistry.

Computational Characterization of AcIII-DOTA Complexes in Aqueous Solution.

G. Schreckenbach, Yang Gao, E. Varathan, 2021, Inorganic Chemistry.

Periodic Trends in the Stabilization of Actinyls in Their Higher Oxidation States Using Pyrrophen Ligands.

G. Schreckenbach, Yang Gao, E. Varathan, 2023, Inorganic chemistry.

Theoretical study of the formation of mercury (Hg2+) complexes in solution using an explicit solvation shell in implicit solvent calculations.

G. Schreckenbach, Feiyue Wang, A. T. Afaneh, 2014, The journal of physical chemistry. B.

Computational Studies of the Interaction between Ruthenium Dyes and X− and X2−, X = Br, I, At. Implications for Dye-Sensitized Solar Cells

G. Schreckenbach, Ching‐Han Hu, A. Asaduzzaman, 2010 .

Performance of relativistic effective core potentials in DFT calculations on actinide compounds.

G. Schreckenbach, S. Odoh, 2010, The journal of physical chemistry. A.

Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions.

G. Schreckenbach, P. Budzelaar, G. Shamov, 2010, Journal of chemical theory and computation.

Degradation mechanism of methyl mercury selenoamino acid complexes: a computational study.

G. Schreckenbach, A. Asaduzzaman, 2011, Inorganic chemistry.

Calculation of EPR g‐Tensors with Density Functional Theory

S. Patchkovskii, G. Schreckenbach, 2004 .

Theoretical Study of Stable Trans and Cis Isomers in [UO(2)(OH)(4)](2-) Using Relativistic Density Functional Theory.

G. Schreckenbach, P. Hay, R. L. Martin, 1998, Inorganic chemistry.

The Metal Carbon Double Bond in Fischer Carbenes: A Density Functional Study of the Importance of Nonlocal Density Corrections and Relativistic Effects

G. Schreckenbach, H. Jacobsen, T. Ziegler, 1994 .

Density functional study of lithium hexamethyldisilazide (LiHMDS) complexes: effects of solvation and aggregation.

G. Schreckenbach, R. C. Mawhinney, S. Popenova, 2007, Inorganic Chemistry.

Relativistic Effects on Metal-Ligand Bond Strengths in .pi.-Complexes: Quasi-Relativistic Density Functional Study of M(PH3)2X2 (M = Ni, Pd, Pt; X2 = O2, C2H2, C2H4) and M(CO)4(C2H4) (M = Fe, Ru, Os)

G. Schreckenbach, T. Ziegler, Jian Li, 1995 .

Materials properties of out-of-plane heterostructures of MoS$_2$-WSe$_2$ and WS$_2$-MoSe$_2$

G. Schreckenbach, M. Freund, T. P. Kaloni, 2016, 1602.00028.

Computational studies of structural, electronic, spectroscopic, and thermodynamic properties of methylmercury-amino acid complexes and their Se analogues.

G. Schreckenbach, Feiyue Wang, Mohammad A. K. Khan, 2010, Inorganic chemistry.

Theoretical study of the formation of mercury (Hg2+) complexes in solution using an explicit solvation shell in implicit solvent calculations.

G. Schreckenbach, Feiyue Wang, A. T. Afaneh, 2014, The journal of physical chemistry. B.

Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding.

G. Schreckenbach, Wei Jiang, Liu-Pan Yang, 2018, Journal of the American Chemical Society.

Relationship between dye–iodine binding and cell voltage in dye‐sensitized solar cells: A quantum‐mechanical look

Abu Md. Asaduzzaman, Guy A. G. Chappellaz, Georg Schreckenbach, 2012, J. Comput. Chem..

First-Principles Study of Adsorption of Actinide Complexes on Borophene

G. Schreckenbach, Meagan S. Oakley, Payal Grover, 2024, The Journal of Physical Chemistry C.

Intramolecular hydrogen bond-controlled prolyl amide isomerization in glucosyl 3(S)-hydroxy-5-hydroxymethylproline hybrids: a computational study.

G. Schreckenbach, S. Wetmore, F. Schweizer, 2010, The journal of physical chemistry. B.

Observing the Role of Electron Delocalization in Electronic Transport by Incorporating Actinides into Ligated Metal-Chalcogenide Superatoms.

G. Schreckenbach, Yang Gao, Zhiming Wang, 2024, Langmuir : the ACS journal of surfaces and colloids.

Methods for Interpreting the Partitioning and Fate of Petroleum Hydrocarbons in a Sea Ice Environment.

Durell S. Desmond, D. Barber, G. Schreckenbach, 2022, The journal of physical chemistry. A.