PCCP Blog

PCCP Bunsentagung 2020: Understanding Dispersion Interactions in Molecular Chemistry themed collection now online!

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Bunsentagung 2020: Understanding Dispersion Interactions in Molecular Chemistry is now online and free to access until the end of August 2021.

Bunsentagung 2020 focuses on dispersion interactions and their multifold manifestations in chemistry. Dispersion is the driving force for molecular aggregation that plays a key role in the thermodynamic stability of (meta)stable structures, molecular recognition, chemical selectivity through transition-state stabilization, protein folding, enzyme catalysis, and many more. Despite the pioneering work of London and others in the 1930s, our understanding of dispersion interactions only recently has become much better.

Guest Edited by Professor Jürgen Janek, Professor Peter R. Schreiner and Professor Martin A. Suhm, this collection highlights the progress in a rapidly developing field encompassing both experiment and theory. We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Read the full issue online
It includes:

Editorial
Understanding dispersion interactions in molecular chemistry
Jürgen Janek, Peter R. Schreiner and Martin A. Suhm
Phys. Chem. Chem. Phys., 2021, 23, 8960-8961. DOI: 10.1039/D0CP90285C

Paper
Understanding benzyl alcohol aggregation by chiral modification: the pairing step
Robert Medel and Martin A. Suhm
Phys. Chem. Chem. Phys., 2020, 22, 25538-25551. DOI: 10.1039/D0CP04825A

Paper
Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces
V. N. Emel’yanenko, P. Stange, J. Feder-Kubis, S. P. Verevkin and R. Ludwig
Phys. Chem. Chem. Phys., 2020, 22, 4896-4904. DOI: 10.1039/C9CP06641A

Paper
The influence of intermolecular coupling on electron and ion transport in differently substituted phthalocyanine thin films as electrochromic materials: a chemistry application of the Goldilocks principle
Thi Hai Quyen Nguyen, Marius Pelmuş, Christopher Colomier, Sergiu M. Gorun and Derck Schlettwein
Phys. Chem. Chem. Phys., 2020, 22, 7699-7709. DOI: 10.1039/C9CP06709D

Paper
Structures and internal dynamics of diphenylether and its aggregates with water
M. Fatima, D. Maué, C. Pérez, D. S. Tikhonov, D. Bernhard, A. Stamm, C. Medcraft, M. Gerhards and M. Schnell
Phys. Chem. Chem. Phys., 2020, 22, 27966-27978. DOI: 10.1039/D0CP04104A

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Festschrift for Peter Toennies – New horizons in the dynamics of molecules: from gases to surfaces is now online and free to access until the beginning of July 2021.

This themed issue is in honour of Professor Jan-Peter Toennies on the occasion of his 90th birthday.

Professor Toennies is a very well-known physical chemist, Emeritus Director of the Max Planck Institute für Strömungsforschung (now the MPI für Dynamik und Selbstorganisation) in Göttingen, and is still actively publishing even today. A few of his fields of research are molecular beams scattering in the gas phase, chemical reactions, atomic and molecular beams scattering from surfaces, surface structure and dynamics, He dimers, small clusters and nanodroplets.

Guest Edited by Professor Giorgio Benedek, Professor Joseph R. Manson and Professor Salvador Miret-Artés, this collection includes work closely related to Professor Toennies’ fields of research.

Read the full issue online
It includes:

Editorial
Festschrift for Peter Toennies – New horizons in the dynamics of molecules: from gases to surfaces
Giorgio Benedek, Joseph R. Manson and Salvador Miret-Artés
Phys. Chem. Chem. Phys., 2021, 23, 7523-7524. DOI: 10.1039/D1CP90026A

Profile
Jan Peter Toennies: an ebullient serendipitous adventurer
Bretislav Friedrich and Dudley Herschbach
Phys. Chem. Chem. Phys., 2021, 23, 7525-7540. DOI: 10.1039/D0CP90251A

Perspective
Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory
Wolfgang E. Ernst and Andreas Hauser
Phys. Chem. Chem. Phys., 2021, 23, 7553-7574. DOI: 10.1039/D0CP04349D

Paper
Normal and off-normal incidence dissociative dynamics of O2(v,J) on ultrathin Cu films grown on Ru(0001)
J. G. Fallaque, M. Ramos, H. S. Busnengo, F. Martín and C. Díaz
Phys. Chem. Chem. Phys., 2021, 23, 7768-7776. DOI: 10.1039/D0CP03979A

Paper
Alkali metal adsorption on metal surfaces: new insights from new tools
Arjun Raghavan, Louie Slocombe, Alexander Spreinat, David J. Ward, William Allison, John Ellis, Andrew P. Jardine, Marco Sacchi and Nadav Avidor
Phys. Chem. Chem. Phys., 2021, 23, 7822-7829. DOI: 10.1039/D0CP05365A

Paper
A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of ³He, ⁴He, and para-H₂
María Pilar de Lara-Castells and Alexander O. Mitrushchenkov
Phys. Chem. Chem. Phys., 2021, 23, 7908-7918. DOI: 10.1039/D0CP05332E

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

PCCP Quantum Computing and Quantum Information Storage themed collection now online!

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Quantum Computing and Quantum Information Storage is now online and free to access until the end of June 2021.

Quantum computing and information storage promise to revolutionize our information technology. Some basic theory of quantum computing has been established over the past two decades and researchers are on the cusp of quantum supremacy for truly useful systems. Yet, for quantum computing to become a reality we need to find a practical physical platform for realizing qubits with enough fidelity and depth to solve important problems. At present it is not clear what platform will succeed at this.

Guest Edited by Professor John Doyle, Professor Anna Krylov and Professor Kang-Kuen Ni, this collection highlights physical chemistry and chemical physics aspects of quantum computing and quantum information storage. We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Read the full collection online

It includes:

Editorial
Quantum Computing and Quantum Information Storage
Anna I. Krylov, John Doyle and Kang-Kuen Ni
Phys. Chem. Chem. Phys., 2021, 23, 6341-6343. DOI: 10.1039/D1CP90024B

Paper
In search of molecular ions for optical cycling: a difficult road
Maxim V. Ivanov, Thomas-C. Jagau, Guo-Zhu Zhu, Eric R. Hudson and Anna I. Krylov
Phys. Chem. Chem. Phys., 2020, 22, 17075-17090.  DOI: 10.1039/D0CP02921A

Paper
First-principles studies of strongly correlated states in defect spin qubits in diamond
He Ma, Nan Sheng, Marco Govoni and Giulia Galli
Phys. Chem. Chem. Phys., 2020, 22, 25522-25527. DOI: 10.1039/D0CP04585C

Paper
Coherent manipulation of the internal state of ultracold ⁸⁷Rb¹³³Cs molecules with multiple microwave fields
Jacob A. Blackmore, Philip D. Gregory, Sarah L. Bromley and Simon L. Cornish
Phys. Chem. Chem. Phys., 2020, 22, 27529-27538. DOI: 10.1039/D0CP04651E

Paper
Magnetic anisotropy in Yb^III complex candidates for molecular qubits: a theoretical analysis
Martín Amoza, Silvia Gómez-Coca and Eliseo Ruiz
Phys. Chem. Chem. Phys., 2021, 23, 1976-1983. DOI: 10.1039/D0CP05422D

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Quantum Theory: The Challenge of Transition Metal Complexes is now online and free to access until May 2021.

This collection aims at promoting the power of quantum theory at deciphering electronic structure, bonding, nuclear relaxation, (photo-) chemical reactivity, catalytic and enzymatic activities of transition metal complexes.

By exploring the intimacy of matter, particularly complex in coordination chemistry, quantum theory does not only provide accurate structural understanding but also in-depth knowledge of the processes that control primary functions, either at the molecular scale or in specific environments.

Guest Edited by Professor Chantal Daniel, Professor Leticia González and Professor Frank Neese, this collection contributes to stimulating discussions in the quest to find fundamental answers at the frontier between hard and life sciences involving transition metal complexes.

Read the full issue online
It includes:

Editorial
Quantum Theory: The Challenge of Transition Metal Complexes
Chantal Daniel, Leticia González and Frank Neese
Phys. Chem. Chem. Phys., 2021, 23, 2533-2534. DOI: 10.1039/D0CP90278K

Perspective
Coupled transport of electrons and protons in a bacterial cytochrome c oxidase—DFT calculated properties compared to structures and spectroscopies
Louis Noodleman, Wen-Ge Han Du, Duncan McRee, Ying Chen, Teffanie Goh and Andreas W. Götz
Phys. Chem. Chem. Phys., 2020, 22, 26652-26668. DOI: 10.1039/D0CP04848H

Paper (Front Cover)
Accurate and rapid prediction of pK_a of transition metal complexes: semiempirical quantum chemistry with a data-augmented approach
Vivek Sinha, Jochem J. Laan and Evgeny A. Pidko
Phys. Chem. Chem. Phys., 2021, 23, 2557-2567. DOI: 10.1039/D0CP05281G

Paper
Theoretical study on conformational energies of transition metal complexes
Markus Bursch, Andreas Hansen, Philipp Pracht, Julia T. Kohn and Stefan Grimme
Phys. Chem. Chem. Phys., 2021, 23, 287-299. DOI: 10.1039/D0CP04696E

Paper
The effect of N-heterocyclic carbene units on the absorption spectra of Fe(II) complexes: a challenge for theory
Olga S. Bokareva, Omar Baig, Mohammed J. Al-Marri, Oliver Kühn and Leticia González
Phys. Chem. Chem. Phys., 2020, 23, 27605-27616. DOI: 10.1039/D0CP04781C

Paper
QM/MM MD simulations reveal an asynchronous PCET mechanism for nitrite reduction by copper nitrite reductase
Ronny Cheng, Chun Wu, Zexing Cao and Binju Wang
Phys. Chem. Chem. Phys., 2020, 22, 20922-20928. DOI: 10.1039/D0CP03053H

Paper
Optical absorption properties of metal–organic frameworks: solid state versus molecular perspective
Maria Fumanal, Clémence Corminboeuf, Berend Smit and Ivano Tavernelli
Phys. Chem. Chem. Phys., 2020, 22, 19512-19521. DOI: 10.1039/D0CP03899G

We are delighted to announce that the inaugural Physical Chemistry Chemical Physics Emerging Investigators 2020 collection is now online and free to access until the end of February 2021!

The collection brings together excellent research carried out around the world by early career scientists in physical chemistry, chemical physics and biophysical chemistry. As outstanding researchers in the early stages of their independent careers, each contributor was nominated for the PCCP Emerging Investigator Lectureship and invited to contribute to this themed collection by the Editorial Board.

We congratulate those whose work is featured and hope you enjoy reading their contributions.

Read the full collection online for FREE

It includes:

Profile
Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2020 issue
Phys. Chem. Chem. Phys., 2020, 22, 24835-24841. DOI: 10.1039/D0CP90238A

Perspective
Cold and controlled chemical reaction dynamics
Jutta Toscano, H. J. Lewandowski and Brianna R. Heazlewood
Phys. Chem. Chem. Phys., 2020, 22, 9180-9194. DOI: 10.1039/D0CP00931H

Communication
A rotational study of the AlaAla dipeptide
I. León, E. R. Alonso, S. Mata and  J. L. Alonso
Phys. Chem. Chem. Phys., 2020, 22, 13867-13871. DOI: 10.1039/D0CP01043J

Paper
A molecular perspective on Tully models for nonadiabatic dynamics
Lea M. Ibele and Basile F. E. Curchod
Phys. Chem. Chem. Phys., 2020, 22, 15183-15196. DOI: 10.1039/D0CP01353F

Paper
Full triples contribution in coupled-cluster and equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields
Florian Hampe, Niklas Gross and Stella Stopkowicz
Phys. Chem. Chem. Phys., 2020, 22, 23522-23529. DOI: 10.1039/D0CP04169F

Paper
The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems
Dale R. Lonsdale and Lars Goerigk
Phys. Chem. Chem. Phys., 2020, 22, 15805-15830. DOI: 10.1039/D0CP01275K

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Synchrotron Radiation Techniques in Catalytic Science is now online and free to access until the end of November 2020.

Techniques employing Synchrotron Radiation (SR) have had a transformative effect on catalytic science. The unique properties of SR have led to entirely new opportunities in diffraction, spectroscopy, small angle scattering and tomographical studies of catalytic materials. Moreover, SR has been crucial in enabling the growth of in situ experimental studies of catalytic processes under realistic operating conditions. The field impacts on all areas of catalytic science, including heterogeneous, homogeneous, biocatalysis and chemical engineering aspects.

Guest Edited by Professor Richard Catlow, Dr Diego Gianolio and Professor Peter Wells, this themed issue presents a survey of the present state-of-the-art in the field with papers from leading scientists in catalytic science worldwide.

Read the full issue online
It includes:

Editorial
Synchrotron radiation techniques in catalytic science
C. Richard A. Catlow, Peter Wells and Diego Gianolio
Phys. Chem. Chem. Phys., 2020, 22, 18745-18746. DOI: 10.1039/D0CP90186E

Perspective
Soft XAS as an in situ technique for the study of heterogeneous catalysts
Simon K. Beaumont
Phys. Chem. Chem. Phys., 2020, 22, 18747-18756. DOI: 10.1039/D0CP00657B

Perspective
Enantiospecificity in achiral zeolites for asymmetric catalysis
Tianxiang Chen, Ching Kit Tommy Wun, Sarah J. Day, Chiu C. Tang and Tsz Woon Benedict Lo
Phys. Chem. Chem. Phys., 2020, 22, 18757-18764. DOI: 10.1039/D0CP00262C

Communication
Site-dependent selectivity in oxidation reactions on single Pt nanoparticles
Shahar Dery, Suhong Kim, Daniel Feferman, Hillel Mehlman, F. Dean Toste and Elad Gross
Phys. Chem. Chem. Phys., 2020, 22, 18765-18769. DOI: 10.1039/D0CP00642D

Communication
In situ XAFS of acid-resilient iridate pyrochlore oxygen evolution electrocatalysts under operating conditions
David L. Burnett, Enrico Petrucco, Andrea E. Russell, Reza J. Kashtiban, Jonathan D. B Sharman and Richard I. Walton
Phys. Chem. Chem. Phys., 2020, 22, 18770-18773. DOI: 10.1039/D0CP01378A

Paper
The electronic structure, surface properties, and in situ N₂O decomposition of mechanochemically synthesised LaMnO₃
Rachel H. Blackmore, Maria Elena Rivas, George F. Tierney, Khaled M. H. Mohammed, Donato Decarolis, Shusaku Hayama, Federica Venturini, Georg Held, Rosa Arrigo, Monica Amboage, Pip Hellier, Evan Lynch, Mahrez Amri, Marianna Casavola, Tugce Eralp Erden, Paul Collier and Peter P. Wells
Phys. Chem. Chem. Phys., 2020, 22, 18774-18787. DOI: 10.1039/D0CP00793E

Paper
Elucidating the mechanism of the CO₂ methanation reaction over Ni–Fe hydrotalcite-derived catalysts via surface-sensitive in situ XPS and NEXAFS
Gianfranco Giorgianni, Chalachew Mebrahtu, Manfred Erwin Schuster, Alexander Ian Large, Georg Held, Pilar Ferrer, Federica Venturini, David Grinter, Regina Palkovits, Siglinda Perathoner, Gabriele Centi, Salvatore Abate and Rosa Arrigo
Phys. Chem. Chem. Phys., 2020, 22, 18788-18797. DOI: 10.1039/D0CP00622J

Paper
CuO/La_0.5Sr_0.5CoO₃: precursor of efficient NO reduction catalyst studied by operando high energy X-ray diffraction under three-way catalytic conditions
Ivo Alxneit, Alberto Garbujo, Giovanni Carollo, Davide Ferri and Antonella Glisenti
Phys. Chem. Chem. Phys., 2020, 22, 18798-18805. DOI: 10.1039/D0CP01064B

Paper
Identifying the catalyst chemical state and adsorbed species during methanol conversion on copper using ambient pressure X-ray spectroscopies
Baran Eren, Christopher G. Sole, Jesús S. Lacasa, David Grinter, Federica Venturini, Georg Held, Cruz S. Esconjauregui and Robert S. Weatherup
Phys. Chem. Chem. Phys., 2020, 22, 18806-18814. DOI: 10.1039/D0CP00347F

Paper
Model building analysis – a novel method for statistical evaluation of Pt L₃-edge EXAFS data to unravel the structure of Pt-alloy nanoparticles for the oxygen reduction reaction on highly oriented pyrolytic graphite
Felix E. Feiten, Shuntaro Takahashi, Oki Sekizawa, Yuki Wakisaka, Tomohiro Sakata, Naoto Todoroki, Tomoya Uruga, Toshimasa Wadayama, Yasuhiro Iwasawa and Kiyotaka Asakura
Phys. Chem. Chem. Phys., 2020, 22, 18815-18823. DOI: 10.1039/C9CP06891K

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.