Themed collection PCCP 25th Anniversary Issue
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“Nano-egg” superstructures of hydrophobic nanocrystals dispersed in water
In this feature article, we use hydrophobic ferrite (Fe3O4) nanocrystal shells filled with Au nanocrystals self-assembled into 3D superlattices and dispersed in water.
Phys. Chem. Chem. Phys., 2024,26, 16931-16941
https://doi.org/10.1039/D4CP01299B
Quantum-centric high performance computing for quantum chemistry
Quantum-centric high performance computing (QCHPC), which combines the strengths of quantum computing and high performance computing, is anticipated to significantly enhance computational capabilities for solving challenging problems in quantum chemistry.
Phys. Chem. Chem. Phys., 2024,26, 15831-15843
https://doi.org/10.1039/D4CP00436A
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First-principles mode-specific reaction dynamics
We describe a first-principles vibrational and rotational mode-specific reaction dynamics approach and its applications for several neutral and anionic systems with positive and negative barriers.
Phys. Chem. Chem. Phys., 2024,26, 15818-15830
https://doi.org/10.1039/D4CP00417E
Structure, stability, reactivity and bonding in noble gas compounds
Most commonly acknowledged as the least reactive element group in the periodic table, noble gases can form complexes under nearly ambient conditions. This Perspective spans their theoretical prediction and bonding categories.
Phys. Chem. Chem. Phys., 2024,26, 9856-9866
https://doi.org/10.1039/D3CP06321F
Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
A detailed chemical understanding of H2 interactions with binding sites in the nanoporous crystalline structure of metal–organic frameworks (MOFs) can lay a sound basis for the design of new sorbent materials.
Phys. Chem. Chem. Phys., 2024,26, 6490-6511
https://doi.org/10.1039/D3CP05540J
Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials
We show how NRT analysis can be modified to unify Pauling-type resonance-theoretic description of electronic interactions from the localized Lewis-structural “molecular” limit to the extreme delocalized limit of supramolecular “soft-matter” aggregation.
Phys. Chem. Chem. Phys., 2024,26, 2815-2822
https://doi.org/10.1039/D3CP04790C
An environmental impact statement for molecular anions
Diabatic and adiabatic energy surfaces for rotation-induced electron detachment.
Phys. Chem. Chem. Phys., 2024,26, 1564-1586
https://doi.org/10.1039/D3CP04842J
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Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics
Molecular machines are evolved through changing their field of activity while maintaining their basic functions. Finally, their active field even includes the interface of living organisms.
Phys. Chem. Chem. Phys., 2024,26, 13532-13560
https://doi.org/10.1039/D4CP00724G
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Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type
Ternary oil–water–surfactant systems can give rise to an O/W microemulsion in equilibrium with excess oil, a W/O microemulsion in equilibrium with excess water, or a bicontinuous microemulsion in equilibrium with excess oil and water.
Phys. Chem. Chem. Phys., 2024,26, 3699-3710
https://doi.org/10.1039/D3CP04730J
Rashba effect: a chemical physicist's approach
Understanding the mechanisms underlying the emergence of giant spin splitting (GSS) is fundamental in the pursuit of more robust strategies for designing materials with desired spin splitting.
Phys. Chem. Chem. Phys., 2023,25, 30099-30115
https://doi.org/10.1039/D3CP04242A
Modulating Molecular Plasmons in Naphthalene via Intermolecular Interactions and Strong Light-Matter Coupling
Phys. Chem. Chem. Phys., 2024, Accepted Manuscript
https://doi.org/10.1039/D4CP01816H
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Tracking the surface structure and the influence of cations and anions on the double-layer region of a Au(111) electrode
Electric double-layer capacitance plots on Au(111) are studied to better understand the role of water, cations, and anions, coupled with in situ scanning tunnelling microscopy under electrochemical conditions (ECSTM) to track the mobile surface.
Phys. Chem. Chem. Phys., 2024,26, 21419-21428
https://doi.org/10.1039/D4CP02133A
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Analysis of bonding motifs in unusual molecules I: planar hexacoordinated carbon atoms
The bonding structures of CO3Li3+ and CS3Li3+ are studied by means of oriented quasi-atomic orbitals (QUAOs) to assess the possibility of these molecules being planar hexacoordinated carbon (phC) systems.
Phys. Chem. Chem. Phys., 2024,26, 21395-21406
https://doi.org/10.1039/D4CP01800A
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Analysis of bonding motifs in unusual molecules II: infinitene
The bonding structures of infinitene, the Chemical and Engineering News 2021 Molecule of the Year, is studied by means of oriented quasi-atomic orbitals (QUAOs) to assess the degree of aromaticity within the molecule.
Phys. Chem. Chem. Phys., 2024,26, 21407-21418
https://doi.org/10.1039/D4CP01802H
Permeability of TB drugs through the mycolic acid monolayer: a tale of two force fields
Thermodynamic free energy barrier offered by mycolic acid monolayer for tuberculosis drugs.
Phys. Chem. Chem. Phys., 2024,26, 21429-21440
https://doi.org/10.1039/D4CP02659D
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The effect of ionic association on the electrochemistry of redox mediators for Li–O2 batteries: developing a theoretical framework
The kinetics and thermodynamics of the electrochemical reactions of redox mediators for lithium–air batteries depend on ionic association strength with Li+ ions and on specific pathways, potentially affecting the energetic efficiency of devices.
Phys. Chem. Chem. Phys., 2024, Advance Article
https://doi.org/10.1039/D4CP01488J
Effect of the protein environment on the excited state phenomena in a bacteriophytochrome
The excited state processes of a bacteriophytochrome are studied using high-level multireference methods.
Phys. Chem. Chem. Phys., 2024,26, 20875-20882
https://doi.org/10.1039/D4CP02112F
Rotational spectroscopy of 2,4,6-cycloheptatriene-1-carbonitrile: facilitating the search for complex cyclic molecules in the ISM
Cycloheptratriene-1-carbonitrile represents a natural next step in the complexity of detected CN-substituted molecules in space. We provide a comprehensive rotational spectroscopy analysis to facilitate its detection in the interstellar medium.
Phys. Chem. Chem. Phys., 2024,26, 20828-20836
https://doi.org/10.1039/D4CP01899K
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Rate coefficients for the O + H2 and O + D2 reactions: how well ring polymer molecular dynamics accounts for tunelling
Comparison of the kinetic isotope effect using QM, RPMD and QCT with experimental data.
Phys. Chem. Chem. Phys., 2024,26, 20947-20961
https://doi.org/10.1039/D4CP01711K
The electronic structure of diatomic nickel oxide
High level calculations at the MRCI+Q and CCSD(T) levels were used to predict the spectroscopic properties and bond dissociation energy of NiO. A range of DFT functionals were tested and most did not provide good agreement.
Phys. Chem. Chem. Phys., 2024,26, 19646-19657
https://doi.org/10.1039/D4CP01796J
Computational design of boron-free triangular molecules with inverted singlet–triplet energy gap
Chemical modifications of triangular boron–carbon–nitride (BCN) molecules that remove the central boron atom, but conserve electronic conjugation along the molecular rim, retain the singlet–triplet inversion in these systems.
Phys. Chem. Chem. Phys., 2024,26, 19130-19137
https://doi.org/10.1039/D4CP01658K
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Stereodynamical control of cold HD + D2 collisions
Using full-dimensional quantum scattering calculations we show strong alignment effects in rotational quenching of HD in cold collisions with D2.
Phys. Chem. Chem. Phys., 2024,26, 18368-18381
https://doi.org/10.1039/D4CP01737D
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Exploring the effect of molecular size and framework functionalisation on transport in metal–organic frameworks using pulsed-field gradient nuclear magnetic resonance
Molecular transport is an important aspect in metal–organic frameworks (MOFs) as it affects many of their applications, such as adsorption/separation, drug delivery and catalysis.
Phys. Chem. Chem. Phys., 2024,26, 18276-18284
https://doi.org/10.1039/D4CP00447G
Designing barrier-free metal/MoS2 contacts through electrene insertion
DFT calculations show that Ca2N is the most favourable electrene to insert to eliminate Schottky and tunnelling barriers across Au/MoS2 or Cu/MoS2 interfaces.
Phys. Chem. Chem. Phys., 2024,26, 16947-16954
https://doi.org/10.1039/D3CP06112D
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A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters
Our manuscript presents a convenient method for estimating the strength of argentophilic (Ag⋯Ag) and aurophilic (Au⋯Au) interactions using QTAIM parameters.
Phys. Chem. Chem. Phys., 2024,26, 16550-16560
https://doi.org/10.1039/D4CP00410H
Linear spectral unmixing analysis in single-molecule FRET spectroscopy for fluorophores with large spectral overlap
An algorithmic method of spectral unmixing was devised to extract FRET values of spectrally overlapping dye pairs for single-molecule spectroscopy.
Phys. Chem. Chem. Phys., 2024,26, 16561-16566
https://doi.org/10.1039/D4CP00736K
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Simulating transient X-ray photoelectron spectra of Fe(CO)5 and its photodissociation products with multireference algebraic diagrammatic construction theory
Accurate simulations of transient X-ray photoelectron spectra (XPS) provide unique opportunities to bridge the gap between theory and experiment in understanding the photoactivated dynamics in molecules and materials.
Phys. Chem. Chem. Phys., 2024,26, 15927-15938
https://doi.org/10.1039/D4CP00801D
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Code generation in ORCA: progress, efficiency and tight integration
An improved version of ORCA's automated generator environment is presented, which is capable of producing well-performing code for highly complex methods, such as multireference coupled-cluster and analytic nuclear gradients for correlation methods.
Phys. Chem. Chem. Phys., 2024,26, 15205-15220
https://doi.org/10.1039/D4CP00444B
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Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT
Fukui function for nucleophilic attack on H2CO in a parallel magnetic field showing a significantly reduced Bürgi–Dunitz angle.
Phys. Chem. Chem. Phys., 2024,26, 15156-15180
https://doi.org/10.1039/D4CP00799A
A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame
In this paper, we propose a new two-step strategy for computing ro-vibrational energy levels and wavefunctions of a triatomic molecule and apply it to CO2.
Phys. Chem. Chem. Phys., 2024,26, 15181-15191
https://doi.org/10.1039/D4CP00655K
Metal–ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory
An exploration of group two ansa-metallocenes for solvent effects, interannular bridges, and quantitative bond strength through local mode analysis.
Phys. Chem. Chem. Phys., 2024,26, 15143-15155
https://doi.org/10.1039/D4CP00225C
Big data benchmarking: how do DFT methods across the rungs of Jacob's ladder perform for a dataset of 122k CCSD(T) total atomization energies?
Assesses the performance of DFT for atomization energies using a big-data set of 122 000 small drug-like molecules relative to CCSD(T) reference values. B3LYP emerges as the best performer (MAD = 4.1 kcal mol−1) followed by M06-L (MAD = 6.2 kcal mol−1).
Phys. Chem. Chem. Phys., 2024,26, 14594-14606
https://doi.org/10.1039/D4CP00387J
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Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures
The electronically excited states of dopamine and dopamine-o-quinone adsorbed on graphene-type nanostructures present different charge transfer behaviours, first shows molecule-to-surface, while for the second, surface-to-molecule character.
Phys. Chem. Chem. Phys., 2024,26, 14937-14947
https://doi.org/10.1039/D4CP00432A
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Strongly facet-dependent activity of iron-doped β-nickel oxyhydroxide for the oxygen evolution reaction
Hybrid DFT predicts that Fe-doping of NiOOH changes the OER activity from insensitive to highly sensitive to crystal facet.
Phys. Chem. Chem. Phys., 2024,26, 14721-14733
https://doi.org/10.1039/D4CP00315B
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The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations
We present a benchmark set of dimerization energies of “inorganic benzenes” composed of all non-carbon p-block elements of main groups III to VI up to polonium representing a challenge to contemporary quantum chemical methods.
Phys. Chem. Chem. Phys., 2024,26, 13884-13908
https://doi.org/10.1039/D3CP06217A
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Hysteresis in memristors produces conduction inductance and conduction capacitance effects
Memristors display hysteresis effects in the form of self-crossing looping current–voltage curves. We show intrinsic dynamic inductor-like (conduction inductance) and capacitance-like (conduction capacitance) behaviours.
Phys. Chem. Chem. Phys., 2024,26, 13804-13813
https://doi.org/10.1039/D4CP00586D
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Nature of Li2O2 and its relationship to the mechanisms of discharge/charge reactions of lithium–oxygen batteries
Online mass spectrometry of lithium oxygen batteries during linear voltage sweep charge after discharge revealed that LiOH and Li2CO3 are generated during discharge in addition to two types of Li2O2 which are oxidized in low and high charge voltages.
Phys. Chem. Chem. Phys., 2024,26, 13655-13666
https://doi.org/10.1039/D4CP00428K
Extreme ultraviolet time-resolved photoelectron spectroscopy of adenine, adenosine and adenosine monophosphate in a liquid flat jet
Ultrafast UV photophysics of adenine and its derivatives are interrogated by XUV-TRPES with a gas-dynamic flat liquid jet.
Phys. Chem. Chem. Phys., 2024,26, 13106-13117
https://doi.org/10.1039/D4CP00856A
Phenalenyl growth reactions and implications for prenucleation chemistry of aromatics in flames
Phenalenyl growth reactions were studied theoretically. Application of the computed rate constants to all π radicals revealed that the PAH growth proceeds via alternating and sterically diverse acetylene and methyl HACA additions.
Phys. Chem. Chem. Phys., 2024,26, 13034-13048
https://doi.org/10.1039/D4CP00096J
Systematic analysis of electronic barrier heights and widths for concerted proton transfer in cyclic hydrogen bonded clusters: (HF)n, (HCl)n and (H2O)n where n = 3, 4, 5
Strong correlations identified between barrier heights/widths for concerted proton transfer in cyclic hydrogen bonded clusters and properties of minima (dissociation energies/frequency shifts).
Phys. Chem. Chem. Phys., 2024,26, 12483-12494
https://doi.org/10.1039/D4CP00422A
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A wealth of structures for the Ge2H2+ radical cation: comparison of theory and experiment
From left to right and top to bottom, the five Ge2H2+ structures are shown: trans, monobridged, butterfly, germylidene, and linear.
Phys. Chem. Chem. Phys., 2024,26, 12444-12452
https://doi.org/10.1039/D3CP06098E
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Unravelling ionic liquid solvent effects for a non-polar Cope rearrangement reaction
The impact of ionic liquids (ILs) on polar reactions is well recognised, however the impact of ILs on non-polar reactions is less well understood or explored.
Phys. Chem. Chem. Phys., 2024,26, 12453-12466
https://doi.org/10.1039/D4CP00156G
The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study
Most QM-cluster models of enzymes are constructed based on X-ray crystal structures, which limits comparison to in vivo structure and mechanism. This work introduces an MD to QM-cluster model workflow.
Phys. Chem. Chem. Phys., 2024,26, 12467-12482
https://doi.org/10.1039/D3CP06100K
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Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representation
Through calculations of the energy transfer rate using structures from a thermal ensemble, we show that the standard Förster resonance energy transfer theory is capable of describing energy transfer in orthogonally arranged systems.
Phys. Chem. Chem. Phys., 2024,26, 12299-12305
https://doi.org/10.1039/D4CP00420E
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A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation
The reaction of nitrogen, boron, phosphorus and aluminium doped nanographenes (NGs) with CO2 in the absence/presence of Na+ is studied. The Al3P3-NG system is the most suitable one for the activation/sequestration of up to three CO2 molecules.
Phys. Chem. Chem. Phys., 2024,26, 12433-12443
https://doi.org/10.1039/D4CP00496E
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Quantum simulation of conical intersections
We explore the simulation of conical intersections (CIs) on quantum devices, setting the groundwork for potential applications in nonadiabatic quantum dynamics within molecular systems.
Phys. Chem. Chem. Phys., 2024,26, 11491-11497
https://doi.org/10.1039/D4CP00391H
Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators
We find kinetic energy operator (KEO) models based on n-mode expansions to be flexible, systematically improvable and accurate KEO representations in vibrationally correlated calculations in curvilinear coordinate systems.
Phys. Chem. Chem. Phys., 2024,26, 11469-11481
https://doi.org/10.1039/D4CP00423J
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Reverse intersystem crossing mechanisms in doped triangulenes
Electronic structure calculations suggest that reverse intersystem crossing in B and N-doped triangulenes can occur via both direct (spin–orbit coupling) and mediated (spin–vibronic coupling) mechanisms.
Phys. Chem. Chem. Phys., 2024,26, 11459-11468
https://doi.org/10.1039/D4CP00304G
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Doubly charged dimers and trimers of heavy noble gases
Long-lived doubly charged dimers and trimers of krypton and xenon are formed by sequential ionization of doped helium nanodroplets.
Phys. Chem. Chem. Phys., 2024,26, 11482-11490
https://doi.org/10.1039/D4CP00465E
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Homochiral vs. heterochiral preference in chiral self-recognition of cyclic diols
Substitution of the transiently chiral cis-1,2-cyclohexanediol (cis-CD) by a phenyl results in (S,S)-(+)-1-phenylcyclohexane-cis-1,2-diol (cis-PCD) and modifies the hydrogen bond pattern in its dimer. The heterochiral preference observed in cis-CD changes for homochiral in cis-PCD.
Phys. Chem. Chem. Phys., 2024,26, 10610-10621
https://doi.org/10.1039/D4CP00351A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Magic cluster sizes of cationic and anionic sodium chloride clusters explained by statistical modeling of the complete phase space
Sodium chloride clusters show rich structural diversity. Magic cluster sizes like the (NaCl)4Na+ cluster are not always energetically favoured. Their high abundance in mass spectra is explained by their kinetic stability against dissociation.
Phys. Chem. Chem. Phys., 2024,26, 10904-10918
https://doi.org/10.1039/D4CP00357H
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Near-infrared spectroscopy of H3O+⋯Xn (X = Ar, N2, and CO, n = 1–3)
The OH stretching overtone region of micro-solvated hydronium ions was explored by NIR spectroscopy and anharmonic vibrational simulations.
Phys. Chem. Chem. Phys., 2024,26, 10757-10768
https://doi.org/10.1039/D4CP00458B
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
CO2 electroreduction on single atom catalysts: the role of the DFT functional
Impact of the adopted DFT functional on the activation of CO2 on a set of single-atom catalysts.
Phys. Chem. Chem. Phys., 2024,26, 10746-10756
https://doi.org/10.1039/D4CP00175C
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Two-dimensional fullerene-based monolayer materials assembled by C80 and Sc3N@C80
C80 and Sc3N@Ih–C80 can be used as building blocks to assemble stable 2D lattices. These materials possess desired physical properties, including unique electronic band structures, appreciable carrier mobility, strong optical absorption, and anisotropic optical behavior.
Phys. Chem. Chem. Phys., 2024,26, 10841-10849
https://doi.org/10.1039/D3CP04028C
New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores
Ab initio electron-propagator calculations continue to be useful companions to experimental investigations of electronic structure in molecular anions.
Phys. Chem. Chem. Phys., 2024,26, 9915-9930
https://doi.org/10.1039/D4CP00441H
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IR spectroscopic characterization of 3d transition metal carbene cations, FeCH2+ and CoCH2+: periodic trends and a challenge for DFT approaches
A combination of IR multiple-photon dissociation (IRMPD) action spectroscopy and quantum chemical calculations was employed to investigate the [M,C,2H]+ (M = Fe and Co) species.
Phys. Chem. Chem. Phys., 2024,26, 9948-9962
https://doi.org/10.1039/D4CP00026A
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
Due to its sensitivity to the local electronic structure, nuclear spin-induced circular dichroism can be used to gain insight into properties of excited states. New computational tools for its calculation are presented.
Phys. Chem. Chem. Phys., 2024,26, 9179-9196
https://doi.org/10.1039/D3CP02547K
Implications for new particle formation in air of the use of monoethanolamine in carbon capture and storage
This study reports on the high yield of new particle formation (NPF) from the reaction of an alkanolamine commonly used in carbon capture and storage technology, monoethanolamine, with strong atmospherically relevant acid, methanesulfonic acid.
Phys. Chem. Chem. Phys., 2024,26, 9005-9020
https://doi.org/10.1039/D4CP00316K
Disentangling the molecular polarizability and first hyperpolarizability of methanol–air interfaces
Modeling the interfacial selective first hyperpolarizability at methanol–air interfaces was successfully achieved using the sequential molecular dynamics and quantum chemistry approach.
Phys. Chem. Chem. Phys., 2024,26, 8658-8669
https://doi.org/10.1039/D4CP00043A
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Understanding the effects of targeted modifications on the 1 : 2 Choline And GEranate structure
Targeted modifications of the 1 : 2 Choline-and-geranate (CAGE) structure promote the formation of room-temperature ionic liquid crystals.
Phys. Chem. Chem. Phys., 2024,26, 8858-8872
https://doi.org/10.1039/D3CP05271K
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Enthalpies and entropies of hydration from Monte Carlo simulations
Changes in free energy, enthalpy, and entropy for transfer of a solute from the gas phase into solution are computed using Monte Carlo simulations in direct and van't Hoff approaches.
Phys. Chem. Chem. Phys., 2024,26, 8141-8147
https://doi.org/10.1039/D4CP00297K
[Ag(Sn9–Sn9)]5− and [(η4-Sn9)Ag(η1-Sn9)]7−, as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gathering
Formation of cluster-based materials requires a fundamental understanding of the resulting cluster aggregation processes.
Phys. Chem. Chem. Phys., 2024,26, 8419-8425
https://doi.org/10.1039/D3CP05394F
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Breaking the plane: B5H5 is a three-dimensional structure
Contrary to prior assumptions, the global minimum structure of B5H5 is not quasi-planar but rather an asymmetrical three-dimensional form.
Phys. Chem. Chem. Phys., 2024,26, 8089-8093
https://doi.org/10.1039/D4CP00029C
Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem
The axial–equatorial equilibrium in mono-substituted cyclohexanes, governed by the interplay of London dispersion and steric repulsion, is a textbook example that many density functional approximations cannot easily handle.
Phys. Chem. Chem. Phys., 2024,26, 8094-8105
https://doi.org/10.1039/D3CP06141H
Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach
DS-DN incorporated DNA bound to Taq.
Phys. Chem. Chem. Phys., 2024,26, 7287-7295
https://doi.org/10.1039/D3CP05571J
Investigation of dynamical flexibility of D5SIC-DNAM inside DNA duplex in aqueous solution: a systematic classical MD approach
Dynamical conformational change of DS–DN incorporated DNA forming both WCF and nWCF conformers with SYN and ANTI orientations.
Phys. Chem. Chem. Phys., 2024,26, 7435-7445
https://doi.org/10.1039/D3CP05572H
Economical quasi-Newton unitary optimization of electronic orbitals
State-of-the-art quasi-Newton unitary optimizer with trust-region (QUOTR) is nearly as efficient as the reference method for simple cases and is more robust for complex cases such as proteins with zero HOMO–LUMO gap in semilocal Kohn–Sham DFT.
Phys. Chem. Chem. Phys., 2024,26, 6557-6573
https://doi.org/10.1039/D3CP05557D
An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolites
The limited activation of O2 on Cu5 clusters supported on CHA zeolite favors the selective oxidation of methane to methanol.
Phys. Chem. Chem. Phys., 2024,26, 5914-5921
https://doi.org/10.1039/D3CP05802F
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Experimental and computational studies of the optical properties of 2,5,8-tris(phenylthiolato)heptazine with an inverted singlet–triplet gap
The calculated energy inversion of the first excited states of a heptazine phenylthiolate molecule is consistent with the intense blue fluorescence in the solid state and in toluene solution.
Phys. Chem. Chem. Phys., 2024,26, 5922-5931
https://doi.org/10.1039/D3CP05242G
![Open Access](https://www.rsc-cdn.org/pubs-core/2022.0.147/content/NewImages/open-access-icon-orange.png)
Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy
Conformations of organic radical–solvent complexes are vibrationally assigned by comparison to related closed-shell complexes.
Phys. Chem. Chem. Phys., 2024,26, 5822-5829
https://doi.org/10.1039/D3CP05668F
About this collection
With this issue, we mark 25 years since the very first issue of Physical Chemistry Chemical Physics was published.
Over the past 25 years we have been privileged that so many exceptional scientists have supported the journal through serving on our Editorial, Advisory and Ownership Boards, and additionally many authors and reviewers have greatly contributed to the success of the journal and our place in the community. We are delighted to bring together this very special issue containing articles by members of the physical chemistry community as well as past and present PCCP Board members, to mark and celebrate our first 25 years.
Guest Edited by: Henry "Fritz" Schaefer (University of Georgia) and Julie MacPherson (University of Warwick).