Themed collection PCCP 25th Anniversary Issue

103 items - Showing page 1 of 2
Perspective

“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.

Graphical abstract: “Nano-egg” superstructures of hydrophobic nanocrystals dispersed in water
From the themed collection: 2024 PCCP Reviews
Perspective

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.

Graphical abstract: Quantum-centric high performance computing for quantum chemistry
From the themed collection: PCCP 25th Anniversary Issue
Open Access Perspective

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.

Graphical abstract: First-principles mode-specific reaction dynamics
From the themed collection: 2024 PCCP Reviews
Perspective

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.

Graphical abstract: Structure, stability, reactivity and bonding in noble gas compounds
From the themed collection: PCCP 25th Anniversary Issue
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 Reviews
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

Development of discrete interaction models for ultra-fine nanoparticle plasmonics

Atomistic discrete interaction models can bridge the size gap between quantum and classical continuum models in addressing nanoparticle plasmonics and give insights into the discrete nature of ultrafine nanoparticles.

Graphical abstract: Development of discrete interaction models for ultra-fine nanoparticle plasmonics
From the themed collection: 2024 PCCP Reviews
Open Access Review Article

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.

Graphical abstract: Molecular machines working at interfaces: physics, chemistry, evolution and nanoarchitectonics
From the themed collection: 2024 PCCP Reviews
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
Accepted Manuscript - Paper

Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

From the themed collection: PCCP 25th Anniversary Issue
Paper

Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate

A high-resolution rotational spectroscopy study of the rotational conformers and nuclear spin isomerism of carbonyl diisothiocyanate, a reactive compound that is composed of bosons exclusively.

Graphical abstract: Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Simulation of a Diels–Alder reaction on a quantum computer

The simulation of chemical reactions is an anticipated application of quantum computers.

Graphical abstract: Simulation of a Diels–Alder reaction on a quantum computer
From the themed collection: PCCP 25th Anniversary Issue
Paper

Exploring non-covalent interactions in excited states: beyond aromatic excimer models

A TD-DFT benchmark study on exciplexes reveals how dispersion-corrected double-hybrids, including the (ω)B2(GP-)PLYP-D3(BJ) functionals, are the most robust approaches. However, the study also shows that there is potential for future improvements.

Graphical abstract: Exploring non-covalent interactions in excited states: beyond aromatic excimer models
From the themed collection: PCCP 25th Anniversary Issue
Paper

Dynamical electron correlation and the chemical bond. III. Covalent bonds in the A2 molecules (A = C–F)

The behavior of the dynamical electron correlation energy is remarkably complex at short internuclear distances: ΔEDECR) = EDECR) − EDEC(R = ∞) with ΔR = RRe.

Graphical abstract: Dynamical electron correlation and the chemical bond. III. Covalent bonds in the A2 molecules (A = C–F)
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

The strongest dative bond in main-group compounds. Theoretical study of OAeF (Ae = Be–Ba)

Quantum chemical calculations of the anions OAeF (Ae = Be–Ba) have been carried out using ab initio methods at the CCSD(T)/def2-TZVPP level and density functional theory employing BP86 with various basis sets.

Graphical abstract: The strongest dative bond in main-group compounds. Theoretical study of OAeF− (Ae = Be–Ba)
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI

Accurate predictions of the heat of water adsorption and the protonation state requires passing from density functional theory (PBE+D) to wavefunction methods (MP2).

Graphical abstract: Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI
From the themed collection: 2024 PCCP HOT Articles
Paper

Modulating molecular plasmons in naphthalene via intermolecular interactions and strong light–matter coupling

This theoretical study demonstrates that molecular plasmons in naphthalene can be effectively modulated through intermolecular interactions and strong light–matter coupling, with synergistic effects observed when these methods are combined.

Graphical abstract: Modulating molecular plasmons in naphthalene via intermolecular interactions and strong light–matter coupling
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

Enhanced deep potential model for fast and accurate molecular dynamics: application to the hydrated electron

Enhancements to the Deep Potential network integrate message-passing, achieving high accuracy with significant speed advantages. Applied to solvated electron in bulk water, confirming the cavity model and determining structural properties.

Graphical abstract: Enhanced deep potential model for fast and accurate molecular dynamics: application to the hydrated electron
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: The effect of ionic association on the electrochemistry of redox mediators for Li–O2 batteries: developing a theoretical framework
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Tracking the surface structure and the influence of cations and anions on the double-layer region of a Au(111) electrode
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Analysis of bonding motifs in unusual molecules I: planar hexacoordinated carbon atoms
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Analysis of bonding motifs in unusual molecules II: infinitene
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Permeability of TB drugs through the mycolic acid monolayer: a tale of two force fields
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Effect of the protein environment on the excited state phenomena in a bacteriophytochrome
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Rotational spectroscopy of 2,4,6-cycloheptatriene-1-carbonitrile: facilitating the search for complex cyclic molecules in the ISM
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Rate coefficients for the O + H2 and O + D2 reactions: how well ring polymer molecular dynamics accounts for tunelling
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: The electronic structure of diatomic nickel oxide
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Computational design of boron-free triangular molecules with inverted singlet–triplet energy gap
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Stereodynamical control of cold HD + D2 collisions
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Exploring the effect of molecular size and framework functionalisation on transport in metal–organic frameworks using pulsed-field gradient nuclear magnetic resonance
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Designing barrier-free metal/MoS2 contacts through electrene insertion
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

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.

Graphical abstract: A novel approach for estimating the strength of argentophilic and aurophilic interactions using QTAIM parameters
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Linear spectral unmixing analysis in single-molecule FRET spectroscopy for fluorophores with large spectral overlap
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Simulating transient X-ray photoelectron spectra of Fe(CO)5 and its photodissociation products with multireference algebraic diagrammatic construction theory
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Code generation in ORCA: progress, efficiency and tight integration
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

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.

Graphical abstract: Symmetry and reactivity of π-systems in electric and magnetic fields: a perspective from conceptual DFT
From the themed collection: 2024 PCCP HOT Articles
Paper

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.

Graphical abstract: A two-step quadrature-based variational calculation of ro-vibrational levels and wavefunctions of CO2 using a bisector-x molecule-fixed frame
From the themed collection: 2024 PCCP HOT Articles
Paper

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.

Graphical abstract: Metal–ring interactions in group 2 ansa-metallocenes: assessed with the local vibrational mode theory
From the themed collection: PCCP 25th Anniversary Issue
Paper

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).

Graphical abstract: 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?
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

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.

Graphical abstract: Theoretical insights into dopamine photochemistry adsorbed on graphene-type nanostructures
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Strongly facet-dependent activity of iron-doped β-nickel oxyhydroxide for the oxygen evolution reaction
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Hysteresis in memristors produces conduction inductance and conduction capacitance effects
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Nature of Li2O2 and its relationship to the mechanisms of discharge/charge reactions of lithium–oxygen batteries
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Extreme ultraviolet time-resolved photoelectron spectroscopy of adenine, adenosine and adenosine monophosphate in a liquid flat jet
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Phenalenyl growth reactions and implications for prenucleation chemistry of aromatics in flames
From the themed collection: PCCP 25th Anniversary Issue
Paper

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).

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

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.

Graphical abstract: A wealth of structures for the Ge2H2+ radical cation: comparison of theory and experiment
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Unravelling ionic liquid solvent effects for a non-polar Cope rearrangement reaction
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: The influence of model building schemes and molecular dynamics sampling on QM-cluster models: the chorismate mutase case study
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Resonance energy transfer in orthogonally arranged chromophores: a question of molecular representation
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

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.

Graphical abstract: A multi-FLP approach for CO2 capture: investigating nitrogen, boron, phosphorus and aluminium doped nanographenes and the influence of a sodium cation
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Quantum simulation of conical intersections
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Efficient vibrationally correlated calculations using n-mode expansion-based kinetic energy operators
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Reverse intersystem crossing mechanisms in doped triangulenes
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Doubly charged dimers and trimers of heavy noble gases
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Homochiral vs. heterochiral preference in chiral self-recognition of cyclic diols
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Magic cluster sizes of cationic and anionic sodium chloride clusters explained by statistical modeling of the complete phase space
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Near-infrared spectroscopy of H3O+⋯Xn (X = Ar, N2, and CO, n = 1–3)
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: CO2 electroreduction on single atom catalysts: the role of the DFT functional
From the themed collection: PCCP 25th Anniversary Issue
Open Access Paper

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.

Graphical abstract: Two-dimensional fullerene-based monolayer materials assembled by C80 and Sc3N@C80
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

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.

Graphical abstract: IR spectroscopic characterization of 3d transition metal carbene cations, FeCH2+ and CoCH2+: periodic trends and a challenge for DFT approaches
From the themed collection: 2024 PCCP HOT Articles
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

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.

Graphical abstract: Implications for new particle formation in air of the use of monoethanolamine in carbon capture and storage
From the themed collection: PCCP 25th Anniversary Issue
Paper

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.

Graphical abstract: Disentangling the molecular polarizability and first hyperpolarizability of methanol–air interfaces
From the themed collection: 2024 PCCP HOT Articles
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
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
103 items - Showing page 1 of 2

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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