Article
Chemistry, Multidisciplinary
Peter Knecht, Joachim Reichert, Peter S. Deimel, Peter Feulner, Felix Haag, Francesco Allegretti, Manuela Garnica, Martin Schwarz, Willi Auwaerter, Paul T. P. Ryan, Tien-Lin Lee, David A. Duncan, Ari Paavo Seitsonen, Johannes V. Barth, Anthoula C. Papageorgiou
Summary: This study investigates the binding of CO to Ru-porphyrins on an Ag(111) substrate, demonstrating that substituents can regulate the interfacial conformational adaptability, either promoting or obstructing the uptake of axial CO adducts. The research combines real-space visualization, manipulation experiments, and density-functional-theory calculations to provide insights into the functional interface.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Dong Liu, Rui Li, Juan Ren, Yongjun Cheng, Bing Yan, Yong Wu, Jian Guo Wang, Song Bin Zhang
Summary: This study investigates the electronic structures of diatomic dications, specifically focusing on dication HF2+, achieving good agreement with available references. In addition to common physical quantities, nonadiabatic radial coupling and diabatic potentials are presented. Further examination of predissociation states and shape resonances in collisions is conducted using WKB and scattering methods.
Article
Biochemistry & Molecular Biology
Jean-Francois Gal, Pierre-Charles Maria, Manuel Yanez, Otilia Mo
Summary: The study examined the Lewis basicity of organic bases by modeling the enthalpies of adduct formation between gaseous BF3 and bases in DCM solution. Results showed that DCM played an important role as a solvent, influencing the enthalpy values of the reaction, with specific solvation being a key factor.
Article
Chemistry, Multidisciplinary
Rocio Sanchez-de-Armas, Nicolas Montenegro-Pohlhammer, Aysegul Develioglu, Enrique Burzuri, Carmen J. Calzado
Summary: This study investigates the integration of SCO molecules on active nanodevices through quantum chemistry calculations, focusing on the encapsulation of Fe(ii) spin-crossover complexes in single-walled carbon nanotubes. The research reveals that the applied external electric field affects the spin-transition, and the local conditions of the substrate impact the transport properties.
Article
Materials Science, Multidisciplinary
Xi Zhang, Sergiy Divinski, Blazej Grabowski
Summary: In this study, ab initio density-functional-theory calculations were used to investigate the vacancy formation and migration energies in HCP Al-Hf-Sc-Ti-Zr high entropy alloys (HEAs) and their subsystems. The temperature-dependent formation Gibbs energies and averaged atomic environments were obtained using the special quasi-random structure approach and statistical analysis. It was found that the temperature-dependent vacancy formation Gibbs energy had a negative configurational entropy contribution. The local cluster expansion technique was applied to explore extended vacancy migration phase spaces.
Article
Chemistry, Physical
Juan J. J. Aucar, Alejandro F. F. Maldonado, Juan I. I. Melo
Summary: In this work, relativistic corrections to the electric field gradient (EFG) are presented, including spin-dependent corrections for the first time. The results show that these new corrections significantly improve the performance of the existing method and are in close agreement with calculations at the four-component Dirac-Hartree-Fock (4c-DHF) level. The accuracy of the EFG values obtained with this new method allows for the analysis of the electronic origin of relativistic effects using well-known nonrelativistic operators.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
Nicolas Neuman, Arijit Singha Hazari, Julia Beerhues, Fabio Doctorovich, Santiago E. Vaillard, Biprajit Sarkar
Summary: A low-spin Co(III) complex with an S-bound dimethylsulfoxide (DMSO) ligand was synthesized, and its coordination mode was determined for the first time through X-ray diffraction. Spectral data indicated that the DMSO ligand remains bound in solution, and calculations showed the influence of the S atom on the electronic structure and spin configuration of the complex.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Applied
Soumalya Roy, Pooja Shukla, Raman Kumar, Subash Chandra Sahoo, Tapan K. Pal, Amit Rajput, Julia Klak, Masahiko Hada, Kuduva R. Vignesh, Sourav Das
Summary: A series of dimetallic Zn-II-Ln(III) compounds were successfully prepared, and the single crystal XRD analysis revealed the connection between metallic ions through the phenolic oxygen atom of ligands. Magnetic studies showed the existence of antiferromagnetic interaction between Zn-II and Ln(III) metal centers.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Jing Shang, Congxin Xia, Chun Tang, Chun Li, Yandong Ma, Yuantong Gu, Liangzhi Kou
Summary: The bending deformation of AgBiP2Se6 monolayers can manipulate the polarization direction and domain size, significantly improving the ferroelectric stability. This mechano-ferroelectric coupling represents a new mechanism for stabilization and polarization flip in 2D ferroelectrics, with potential applications in next-generation non-volatile storage devices.
NANOSCALE HORIZONS
(2021)
Article
Optics
Xiaoyan Cao, Michael Dolg
Summary: The electronic structure and luminescent properties of a strongly luminescent and highly oxygen-sensitive Tb(III) complex were studied. The mechanism of luminescence quenching in the presence of oxygen was analyzed, revealing that energy transfer to oxygen after initial photoexcitation of the ligand leads to luminescence quenching. Comparisons with a similar Sm(III) complex showed differences in luminescence quantum yield and oxygen quenching behavior.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Inorganic & Nuclear
Takahiro Ohkubo, Nao Komiyama, Hyuma Masu, Keiki Kishikawa, Michinari Kohri
Summary: New force-field parameters were developed to theoretically elucidate the structure and dynamics of the Ho aqua-tris(dibenzoylmethane) complex. The developed force-field parameters showed good agreement with experimental and ab initio data. Contrary to expectations, the hydrogen-bond dynamics of water in Ho-(DBM)(3)& BULL;H2O were found to be almost equivalent to bulk liquid water.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
G. Medrano, E. Bainglass, O. Andreussi
Summary: Continuum solvation models are important in condensed matter simulations to characterize materials interfaces in wet electrified environments at reduced computational cost. However, implementing these models in plane-wave simulation packages for complex and heterogeneous environments is still challenging. This study proposes a double-cell formalism to address these challenges by separating the simulation cell for the continuum environment from the one for the electronic-structure simulation, allowing for larger simulation cell without increasing computational time.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Thomas Auth, Christopher J. Stein, Richard A. J. O'Hair, Konrad Koszinowski
Summary: This study analyzed the different reactivity of high-valent tetraalkylcuprates(III) and -argentates(III) in copper- and silver-mediated C-C coupling reactions through gas-phase fragmentation experiments, quantum-chemical calculations, and kinetic computations, revealing key mechanisms in the process.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Peng-Bo Jin, Ke-Xin Yu, Yuan-Qi Zhai, Qian-Cheng Luo, Yi-Dian Wang, Xu-Feng Zhang, Yi Lv, Yan-Zhen Zheng
Summary: Two dysprosium(III) complexes have been confirmed as single-molecule magnets, with the dimer showing enhanced magnetic relaxation barrier. Dilution experiments with the yttrium(III) analogue indicate the single-ion nature of the magnetic behavior.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Jia-Jun Lai, Ze-Yu Ruan, Guo-Zhang Huang, Jun-Liang Liu, Ming-Liang Tong
Summary: In this study, a {Zn2Dy} single-ion magnet with octahedral coordination geometry (O-h) was synthesized and characterized. Magnetic susceptibility measurements revealed magnetic blocking below 4.1 K. Combining experimental data and ab initio calculations, the dynamic relaxation characteristics of this complex were detailed.
INORGANIC CHEMISTRY COMMUNICATIONS
(2021)
Article
Biochemistry & Molecular Biology
E. Broclawik, K. Gora-Marek, M. Radon, T. Bucko, A. Stepniewski
JOURNAL OF MOLECULAR MODELING
(2017)
Article
Chemistry, Physical
Pawel Rejmak, Jerzy Datka, Ewa Broclawik
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2018)
Article
Chemistry, Physical
Mariusz Radon, Gabriela Drabik
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2018)
Article
Chemistry, Physical
Pawel Rejmak, Jerzy Datka, Ewa Broclawik
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2019)
Article
Biochemistry & Molecular Biology
Mariusz Gackowski, Jerzy Podobinski, Ewa Broclawik, Jerzy Datka
Article
Chemistry, Physical
Piotr Pietrzyk, Kinga Gora-Marek, Tomasz Mazur, Bartosz Mozgawa, Mariusz Radon, Mario Chiesa, Zhen Zhao, Zbigniew Sojka
Summary: The mechanistic aspects of model selective catalytic reduction of NO with C2H4 over Ni/ZSM-5 zeolite were investigated using advanced correlation EPR/HYSCORE and IR time-resolved Rapid-Scan 2D COS techniques combined with DFT/CASSCF calculations. The study identified two active centers, bare isolated Ni2+ and dual oxo Ni2+-O-2-Ni2+, which play different roles in the reaction mechanism, leading to selective catalytic reduction of NOx.
JOURNAL OF CATALYSIS
(2021)
Review
Biochemistry & Molecular Biology
Ewa Broclawik, Pawel Kozyra, Mariusz Mitoraj, Mariusz Radon, Pawel Rejmak
Summary: This review emphasizes the importance of molecular modeling methods in the application to zeolitic active sites and highlights the necessity of close cooperation between theory and experiment, resulting in advances in computational methods and experimental techniques.
Review
Chemistry, Inorganic & Nuclear
Maria Oszajca, Gabriela Drabik, Mariusz Radon, Alicja Franke, Rudi van Eldik, Grazyna Stochel
Summary: In this study, the reactivity of metal-hydroxo bond and metal-aqua bond in ligand substitution were compared in the context of nitric oxide binding to a heme-protein model. The findings challenge the conventional paradigm and suggest that the different acid-base forms of the model play a key role in the reactivity towards NO. Quantum-chemical calculations support the proposed mechanism and demonstrate the feasibility of the tautomeric equilibrium in the system.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Mariusz Radon
Summary: Accurate prediction of energy differences between alternative spin states of transition metal complexes is crucial in computational (bio)inorganic chemistry. Obtaining reliable benchmark data is challenging, but can be achieved through either theoretically computed or experiment-derived reference data. This Perspective focuses on the latter approach, providing a comprehensive review of available experimental data and their interpretations for spin-state energetics benchmarking. Experimental data offer reliable benchmarks for computed spin-state energetics.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Gabriela Drabik, Janusz Szklarzewicz, Mariusz Radon
Summary: The study benchmarks the accuracy of quantum-chemical methods, with particular focus on coupled cluster theory and density functional theory, in reproducing the spin-state splittings of metallocenes. Results confirm high accuracy of the CCSD(T) method and highlight non-universality issues with density functional theory approximations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Maciej Hodorowicz, Janusz Szklarzewicz, Mariusz Radon, Anna Jurowska
CRYSTAL GROWTH & DESIGN
(2020)
Article
Chemistry, Physical
Mariusz Radon
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)