Themed collection PCCP 25th Anniversary Issue

44 items
Perspective

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.

Graphical abstract: Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
From the themed collection: 2024 PCCP HOT Articles
Perspective

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.

Graphical abstract: Natural resonance-theoretic conceptions of extreme electronic delocalization in soft materials
From the themed collection: PCCP 25th Anniversary Issue
Perspective

An environmental impact statement for molecular anions

Diabatic and adiabatic energy surfaces for rotation-induced electron detachment.

Graphical abstract: An environmental impact statement for molecular anions
From the themed collection: PCCP 25th Anniversary Issue
Open Access Review Article

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.

Graphical abstract: Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type
From the themed collection: PCCP 25th Anniversary Issue
Tutorial Review

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.

Graphical abstract: Rashba effect: a chemical physicist's approach
From the themed collection: PCCP 25th Anniversary Issue
Open Access Accepted Manuscript - Paper

Two-dimensional fullerene-based monolayer materials assembled by C80 and Sc3N@C80

From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Understanding the effects of targeted modifications on the 1 : 2 Choline And GEranate structure
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach
From the themed collection: 2024 PCCP HOT Articles
Paper

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.

Graphical abstract: Investigation of dynamical flexibility of D5SIC-DNAM inside DNA duplex in aqueous solution: a systematic classical MD approach
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Enthalpies and entropies of hydration from Monte Carlo simulations
From the themed collection: PCCP 25th Anniversary Issue
Accepted Manuscript - Paper

Disentangling the molecular polarizability and first hyperpolarizability of methanol-air interfaces

From the themed collection: PCCP 25th Anniversary Issue
Paper

[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.

Graphical abstract: [Ag(Sn9–Sn9)]5− and [(η4-Sn9)Ag(η1-Sn9)]7−, as aggregates of spherical aromatic building blocks. Persistence of aromaticity upon cluster gathering
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem
From the themed collection: 2024 PCCP HOT Articles
Paper

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.

Graphical abstract: Economical quasi-Newton unitary optimization of electronic orbitals
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

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.

Graphical abstract: Breaking the plane: B5H5 is a three-dimensional structure
From the themed collection: 2024 PCCP HOT Articles
Paper

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.

Graphical abstract: An alternative catalytic cycle for selective methane oxidation to methanol with Cu clusters in zeolites
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Experimental and computational studies of the optical properties of 2,5,8-tris(phenylthiolato)heptazine with an inverted singlet–triplet gap
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy
From the themed collection: 2024 PCCP HOT Articles
Paper

Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase

Computation of accurate geometrical structures and spectroscopic properties of large flexible molecules in the gas-phase is tackled at an affordable cost using a general exploration/exploitation strategy.

Graphical abstract: Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase
From the themed collection: PCCP 25th Anniversary Issue
Open Access Accepted Manuscript - Paper

IR spectroscopic characterization of 3d transition metal carbene cations, FeCH2+ and CoCH2+: Periodic Trends and A Challenge for DFT approaches

From the themed collection: PCCP 25th Anniversary Issue
Paper

An effective method in modulating thermally activated delayed fluorescence (TADF) emitters from green to blue emission: the role of the phenyl ring

Through simply incorporating phenyl rings into experimental molecules, two new TADF emitters are designed. The luminescence color of TADF emitters is modulated from green to blue emission, and kr and kRISC are also enhanced.

Graphical abstract: An effective method in modulating thermally activated delayed fluorescence (TADF) emitters from green to blue emission: the role of the phenyl ring
From the themed collection: PCCP 25th Anniversary Issue
Paper

Investigation of Pb–B Bonding in PbB2(BO)n (n = 0–2): Transformation from Aromatic PbB2 to Pb[B2(BO)2]−/0 Complexes with B[triple bond, length as m-dash]B Triple Bonds

Joint photoelectron spectroscopy and first-principles theory investigations indicate that the Pb-doped PbB2(BO)n clusters (n = 0−2) undergo a transformation from σ + π doubly aromatic triangle PbB2 to PbB4(BO)2−/0 complexes with a B≡B triple bond.

Graphical abstract: Investigation of Pb–B Bonding in PbB2(BO)n− (n = 0–2): Transformation from Aromatic PbB2− to Pb[B2(BO)2]−/0 Complexes with B [[triple bond, length as m-dash]] B Triple Bonds
From the themed collection: PCCP 25th Anniversary Issue
Paper

Theoretical study of the effects of alloying elements on TiO2/Ti2AlNb interface adhesion properties

The TiO2/Ti2AlNb interface bonding interactions and the effects of alloying elements were investigated via first principles calculations. Sc, Zr, and Hf are beneficial for inhibiting oxide spalling.

Graphical abstract: Theoretical study of the effects of alloying elements on TiO2/Ti2AlNb interface adhesion properties
From the themed collection: 2024 PCCP HOT Articles
Paper

Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(I) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters

The work describes the in-depth experimental and computational investigation of a novel series of enantiomerically pure, circularly polarized emitters based on tris-carbonyl Re(I) complexes.

Graphical abstract: Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(i) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters
From the themed collection: PCCP 25th Anniversary Issue
Paper

Excited state hydrogen or proton transfer pathways in microsolvated n-cyanoindole fluorescent probes

n-Cyanoindole fluorescent probes hydrogen bonded with one or two water molecules can form cyclic or non-cyclic structures. These structures can lead to excited state proton or hydrogen transfer to the solvent molecules.

Graphical abstract: Excited state hydrogen or proton transfer pathways in microsolvated n-cyanoindole fluorescent probes
From the themed collection: PCCP 25th Anniversary Issue
Paper

Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N2 into the N(4S) + N(2D) and N(4S) + N(2P) product channels

Nonadiabatic quantum dynamics sheds light on the non-monotonic energy dependence of the branching fractions of N2.

Graphical abstract: Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N2 into the N(4S) + N(2D) and N(4S) + N(2P) product channels
From the themed collection: PCCP 25th Anniversary Issue
Paper

High-resolution infrared spectroscopy of jet cooled cyclobutyl in the α-CH stretch region: large-amplitude puckering dynamics in a 4-membered ring radical

1D potential along the ring puckering coordinate of cyclobutyl radical represents a double minimum well with a shallow barrier. The equilibrium structure is predicted to be a puckered geometry while the transition state reflects a planar geometry.

Graphical abstract: High-resolution infrared spectroscopy of jet cooled cyclobutyl in the α-CH stretch region: large-amplitude puckering dynamics in a 4-membered ring radical
From the themed collection: PCCP 25th Anniversary Issue
Paper

Mechanism of ionic dissociation of HCl in the smallest water clusters

Mechanism of ionic dissociation of HCl in the smallest water clusters was proposed on the basis of direct ab initio MD calculations.

Graphical abstract: Mechanism of ionic dissociation of HCl in the smallest water clusters
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions

The CC2 electronic-structure method is applied to dipole-bound, quadrupole-bound, and correlation-bound anions.

Graphical abstract: On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions
From the themed collection: PCCP 25th Anniversary Issue
Paper

Correlated proton dynamics in hydrogen bonding networks: the benchmark case of 3-hydroxyglutaric acid

The intramolecular H-bonding networks in protonated and deprotonated 3-hydroxyglutaric acid feature intriguing correlated proton dynamics and distinct diffuse vibrational signatures.

Graphical abstract: Correlated proton dynamics in hydrogen bonding networks: the benchmark case of 3-hydroxyglutaric acid
From the themed collection: PCCP 25th Anniversary Issue
Paper

Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling

A relativistic coupled-cluster study of RaOH pertinent to its spectroscopic detection and laser cooling is reported.

Graphical abstract: Relativistic coupled-cluster calculations of RaOH pertinent to spectroscopic detection and laser cooling
From the themed collection: PCCP 25th Anniversary Issue
Paper

The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor–acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics

A long-lived charge transfer state (lifetime: 0.21 μs) was obtained in compact rhodamine-thionated naphthalimide electron donor–acceptor dyads via electron spin control.

Graphical abstract: The effect of thionation of the carbonyl group on the photophysics of compact spiro rhodamine-naphthalimide electron donor–acceptor dyads: intersystem crossing, charge separation, and electron spin dynamics
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Photoelectron spectroscopic study of 2-naphthylnitrene and its thermal rearrangement to cyanoindenes

Unveiling new spectroscopic and mechanistic insights into interstellar chemistry: photoionization of triplet 2-napthylnitrene and its thermal rearrangement to 2- and 3-cyanoindene, as monitored with threshold photoelectron spectroscopy.

Graphical abstract: Photoelectron spectroscopic study of 2-naphthylnitrene and its thermal rearrangement to cyanoindenes
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

The nature of the electronic ground state of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes

A systematic computational study is presented aimed at accurately describing the electronic ground state nature and properties of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes.

Graphical abstract: The nature of the electronic ground state of M2C (M = Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) MXenes
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Photodissociative decay pathways of the flavin mononucleotide anion and its complexes with tryptophan and glutamic acid

In vacuo laser photodissociation of deprotonated flavin mononucleotide and complexes are performed to probe the flavin photophysics. A strong propensity for electron detachment appears associated with excited-state proton transfer.

Graphical abstract: Photodissociative decay pathways of the flavin mononucleotide anion and its complexes with tryptophan and glutamic acid
From the themed collection: PCCP 25th Anniversary Issue
Paper

Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex

We establish an accurate methodology for the generation of mD-PESs of medium sized and large molecules containing van der Waals complexes. We discuss the case of benzonitrile–He as benchmark system.

Graphical abstract: Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex
From the themed collection: PCCP 25th Anniversary Issue
Paper

Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/GW, and TD-DFT values

Bethe–Salpeter equation (BSE) many-body Greens function formalism provides excess dipole moments (Δμ) on the same level or slightly better than that of TD-DFT relying on M06-2X and RSH functionals.

Graphical abstract: Excess and excited-state dipole moments of real-life dyes: a comparison between wave-function, BSE/GW, and TD-DFT values
From the themed collection: PCCP 25th Anniversary Issue
Paper

Exploring the biointerfaces: ab initio investigation of nano-montmorillonite clay, and its interaction with unnatural amino acids

We investigated the interaction between biomimetic Fe and Mg co-doped montmorillonite nanoclay and eleven unnatural amino acids.

Graphical abstract: Exploring the biointerfaces: ab initio investigation of nano-montmorillonite clay, and its interaction with unnatural amino acids
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
From the themed collection: PCCP 25th Anniversary Issue
Paper

Hydration makes a difference! How to tune protein complexes between liquid–liquid and liquid–solid phase separation

THz calorimetry can unravel the role of solvent in the formation of a protein condensate via liquid–liquid and liquid–solid phase separation.

Graphical abstract: Hydration makes a difference! How to tune protein complexes between liquid–liquid and liquid–solid phase separation
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Adsorption and thermal evolution of [C1C1Im][Tf2N] on Pt(111)

Characterization of ultrathin [C1C1Im][Tf2N] films on Pt(111) by XPS and STM. Below 200 K, the IL stays chemically intact at the IL/metal interface, while above the IL partially decomposes.

Graphical abstract: Adsorption and thermal evolution of [C1C1Im][Tf2N] on Pt(111)
From the themed collection: PCCP 25th Anniversary Issue
Paper

Fluoroborate ionic liquids as sodium battery electrolytes

Fluoroborate ionic liquids have emerged as promising electrolyte materials for next-generation high-voltage sodium batteries.

Graphical abstract: Fluoroborate ionic liquids as sodium battery electrolytes
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level

The absolute frequency of several C2H2 rovibrational transitions, carefully selected by the theory of spectroscopic network, has been measured with an accuracy of 15 kHz. Based on the MARVEL procedure, para- and ortho-energy levels were determined.

Graphical abstract: On the 12C2H2 near-infrared spectrum: absolute transition frequencies and an improved spectroscopic network at the kHz accuracy level
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Infrared spectrum of the 1-cyanoadamantane cation: evidence of hydrogen transfer and cage-opening upon ionization

The analysis of the IR spectrum of N2-tagged AdCN+ using DFT calculations reveals that a substantial fraction of the ion population of AdCN+ undergoes cage-opening and intramolecular hydrogen transfer (HAT) upon electron ionization.

Graphical abstract: Infrared spectrum of the 1-cyanoadamantane cation: evidence of hydrogen transfer and cage-opening upon ionization
From the themed collection: PCCP 25th Anniversary Issue
44 items

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).

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