Article
Chemistry, Physical
Sebastian Ovalle, Cecile Malardier-Jugroot
Summary: Simultaneous prediction of the geometries, spin states, and binding energies of iron porphyrins using DFT methods is challenging. In this study, six functionals and three basis sets were tested, and the B97D functional with basis set A was found to provide accurate geometries, correct spin states, and good binding energies for the heme model. This study provides valuable information for selecting suitable DFT methods for studying small iron porphyrins and their interaction with oxygen.
COMPUTATIONAL AND THEORETICAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Yaning Lin, Lichuan Jin, Dainan Zhang, Huaiwu Zhang, Zhiguo Wang
Summary: This study systematically examines the effects of mechanical strain on the magnetic anisotropy energy in YIG and BiYIG using density functional theory. It is found that unstrained YIG has no magnetic anisotropy, and the direction of the easy axis can be changed by strain.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Computer Science, Interdisciplinary Applications
Hsuan Ming Yu, Amartya S. Banerjee
Summary: This study presents a real-space formulation and implementation of Kohn-Sham Density Functional Theory for twisted geometries, and applies it to the study of torsional deformations of nanotubes. The authors discuss different aspects of the computational method, including the governing equations, numerical implementation, convergence, accuracy, and efficiency properties. The technique is shown to be well suited for simulating quasi-one-dimensional structures and their deformations, and can provide valuable insights into the mechanical behavior and electronic properties of nanomaterials.
JOURNAL OF COMPUTATIONAL PHYSICS
(2022)
Article
Chemistry, Physical
Sawako Yokota, Yuna Suzuki, Sachiko Yanagisawa, Takashi Ogura, Shunsuke Nozawa, Masahiko Hada, Hiroshi Fujii
Summary: This study successfully prepared and characterized bis-hypochlorite adducts of iron(III) porphyrin complexes, demonstrating that as the electron-donor effect of the ligands becomes stronger, the hypochlorite complex becomes more unstable and reactive. Additionally, spectroscopic studies and density functional theory calculations provided insights into the weakening Fe-OCl and O-Cl bonds in the iron-bound hypochlorite complex, leading to increased reactivity.
Article
Nanoscience & Nanotechnology
Muhammad Humayun, Habib Ullah, Chao Hu, Mi Tian, Wenbo Pi, Yi Zhang, Wei Luo, Chundong Wang
Summary: Improving the photo-catalytic performance of g-C3N4 by enhancing surface-active sites and optimizing redox couples is crucial. In this study, we synthesized porous g-C3N4 (PCN) through sulfuric acid-assisted chemical exfoliation and modified it with iron(III) meso-tetraphenylpor-phine chloride (FeTPPCl) via wet-chemical method. The resulting FeTPPCl-PCN composite demonstrated exceptional performance in photocatalytic water reduction with significantly improved hydrogen evolution rates compared to pristine PCN. This improvement can be attributed to the enhanced surface-active sites provided by the porous architecture and the well-aligned type-II band heterostructure for efficient charge carrier separation. Through density functional theory simulations, we confirmed the theoretical model of our catalyst and identified the role of electron transfer and electrostatic interactions in hydrogen evolution reaction (HER) activity. The FeTPPCl-PCN composite serves as a promising model for the development of high-efficiency heterostructure photocatalysts for energy applications.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Review
Materials Science, Multidisciplinary
Xiaobin Liao, Ruihu Lu, Lixue Xia, Qian Liu, Huan Wang, Kristin Zhao, Zhaoyang Wang, Yan Zhao
Summary: This article discusses the potential of producing fuels and high-value chemicals through electrochemical conversion processes and highlights the importance of catalysts in advanced energy conversion technologies. It also explores the progress of Density Functional Theory (DFT) as a computational tool and the key descriptors and analysis tools for evaluating electrocatalytic performances.
ENERGY & ENVIRONMENTAL MATERIALS
(2022)
Article
Chemistry, Physical
Amrit Sarmah, Asma Wasfi, Pavel Hobza, Nacir Tit
Summary: The photo-isomerization of azobenzene plays a crucial role in manipulating the spin state of the Fe(III) ion in the iron(III) porphyrin complex. The electronic changes triggered by azobenzene's light-induced isomerization affect the coordination sphere of iron and subsequently alter the crystal field splitting pattern. Density functional theory-based calculations confirm significant changes in the electronic properties of the system when azobenzene is coupled to a 2D porphyrin array.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Abigail G. Jennifer, Yang Gao, Georg Schreckenbach, Elumalai Varathan
Summary: In this work, the complexation properties of minor actinides in their dioxocation form with the dipyriamethyrin ligand were evaluated using density functional theory calculations. The results showed that the bond parameters indicated covalent character for the An=O-yl bonds and ionic character for the An-N bonds. The backdonation of charges from the metal to the ligand played a significant role in stabilizing the complexes, and the thermodynamic parameters suggested spontaneous complex formation. Energy decomposition analysis revealed that electrostatic contributions were the main interaction between the actinyl cation and the ligand, and there was an increase in orbital contributions due to backdonation of charges, which greatly stabilized the complex.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Physical
Stefan Riemelmoser, Merzuk Kaltak, Georg Kresse
Summary: The OEP method provides a clear way to construct the Kohn-Sham potential, but solving the OEP equation is computationally expensive and must be done self-consistently; large scale solid state applications have so far only been done using QPA, neglecting certain dynamic screening effects; the exact RPA-OEP for 15 semiconductors and insulators was obtained through direct solution of the linearized Sham-Schluter equation.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Brian A. Finney, Sabyasachi Roy Chowdhury, Clara Kirkvold, Bess Vlaisavljevich
Summary: By using fully internally contracted (FIC)-CASPT2 analytical gradients, geometry optimizations of spin-crossover complexes have been reported. The study shows that a wave function-based level of theory can be used to optimize the geometries of metal complexes in reasonable times and enable treatment of the molecular geometry and electronic structure of the complexes at the same level of theory. Good overall agreement between DFT and CASPT2 was observed, especially for larger complexes with moderate sized basis sets. Based on efficiency, the recommendation is to use the (10e,12o) active space for convergence to a minimum structure.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Nuno Barbosa, Marco Pagliai, Sourab Sinha, Vincenzo Barone, Dario Alfe, Giuseppe Brancato
Summary: Grimme's dispersion-corrected density functional theory (DFT-D) methods have become practical approaches for accurate quantum mechanical calculations on molecular systems, and can easily be integrated into molecular dynamics software. By presenting a simple protocol for improvement, they have successfully enhanced the description of intermolecular interactions and achieved significant improvements in simulating liquid acetonitrile.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Engineering, Chemical
Zhijin Hu, Tao Zhang, Li Lv, Yanxiao Chen, Benhe Zhong, Shengwei Tang
Summary: This study systematically investigated the extraction of Fe3+ from phosphoric acid using TBP as extractant, and characterized the extraction phase using FT-IR and UV-vis. DFT simulation was used to analyze the interaction between TBP and HFeCl4, revealing a strong bond formation between Fe and TBP in the extraction process. The results provide insights into the extraction mechanism and complex structure of TBP in extracting Fe3+ from phosphoric acid.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Jared R. Williams, Nicolas Tancogne-Dejean, Carsten A. Ullrich
Summary: Time-dependent density-functional theory (TDDFT) is an efficient method for calculating optical spectra, providing insight into exciton dynamics by obtaining exciton wave functions and understanding the formation and dissociation of excitons in real time.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Inorganic & Nuclear
Ariana Z. Spentzos, Neil C. Tomson
Summary: The study reported the first putative examples of dicobalt bridging nitrides, which exhibit a range of intramolecular reaction pathways and whose reaction selectivity is influenced by the size of the coordinating macrocycle. Computational investigation revealed that these nitrides have subvalent, electrophilic properties and exhibit a degree of ambiphilicity through a high-energy lone pair on mu-N.
INORGANIC CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Cesar Martinez-Flores, Lina M. Bolivar-Pineda, Vladimir A. Basiuk
Summary: In this study, the effects of adding 4f electrons stepwise on the geometries and electronic properties of lanthanide bisphthalocyanine single-molecule magnets were investigated using density functional theory. The use of the DN basis set provided the most accurate results, while DN and DNP basis sets led to convergence problems. The study also revealed spin transfer and oxidation state changes in different lanthanide ions.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Review
Pharmacology & Pharmacy
Lars Olsen, Chris Oostenbrink, Flemming Steen Jorgensen
ADVANCED DRUG DELIVERY REVIEWS
(2015)
Article
Biochemical Research Methods
Line Marie Nielsen, Niels Bjerre Holm, Lars Olsen, Kristian Linnet
DRUG TESTING AND ANALYSIS
(2016)
Article
Chemistry, Medicinal
Ewa Szymanska, Karla Frydenvang, Darryl S. Pickering, Christian Krintel, Birgitte Nielsen, Ayesheh Kooshki, Linda G. Zachariassen, Lars Olsen, Jette S. Kastrup, Tommy N. Johansen
JOURNAL OF MEDICINAL CHEMISTRY
(2016)
Article
Biophysics
Christian Krintel, Pierre Francotte, Darryl S. Pickering, Lina Juknaite, Jacob Pohlsgaard, Lars Olsen, Karla Frydenvang, Eric Goffin, Bernard Pirotte, Jette S. Kastrup
BIOPHYSICAL JOURNAL
(2016)
Article
Chemistry, Medicinal
Richard Lonsdale, Rachel M. Fort, Patrik Rydberg, Jeremy N. Harvey, Adrian J. Mulholland
CHEMICAL RESEARCH IN TOXICOLOGY
(2016)
Article
Biochemical Research Methods
Line Marie Nielsen, Niels Bjerre Holm, Sebastian Leth-Petersen, Jesper Langgaard Kristensen, Lars Olsen, Kristian Linnet
DRUG TESTING AND ANALYSIS
(2017)
Article
Biochemistry & Molecular Biology
Luigi Capoferri, Rasmus Leth, Ernst ter Haar, Arun K. Mohanty, Peter D. J. Grootenhuis, Eduardo Vottero, Jan N. M. Commandeur, Nico P. E. Vermeulen, Flemming Steen Jorgensen, Lars Olsen, Daan P. Geerke
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
(2016)
Article
Toxicology
Amalie Moller Sorensen, Cecilie Hurup Hansen, Silvia Bonomo, Lars Olsen, Flemming Steen Jorgensen, Johan Juhl Weisser, Andreas Christopher Kretschmann, Bjarne Styrishave
TOXICOLOGY IN VITRO
(2016)
Article
Chemistry, Multidisciplinary
Ola Spjuth, Patrik Rydberg, Egon L. Willighagen, Chris T. Evelo, Nina Jeliazkova
JOURNAL OF CHEMINFORMATICS
(2016)
Article
Multidisciplinary Sciences
Silvia Bonomo, Cecilie H. Hansen, Elyse M. Petrunak, Emily E. Scott, Bjarne Styrishave, Flemming Steen Jorgensen, Lars Olsen
SCIENTIFIC REPORTS
(2016)
Article
Chemistry, Physical
Jan H. Jensen, Christopher J. Swain, Lars Olsen
JOURNAL OF PHYSICAL CHEMISTRY A
(2017)
Article
Biochemistry & Molecular Biology
Dario Vazquez-Albacete, Marco Montefiori, Stefan Kol, Mohammed Saddik Motawia, Birger Lindberg Moller, Lars Olsen, Morten H. H. Norholm
Article
Chemistry, Multidisciplinary
Morten Larsen, Cecilie H. Hansen, Tobias B. Rasmussen, Julie Islin, Bjarne Styrishave, Lars Olsen, Flemming Steen Jorgensen
CHEMICAL COMMUNICATIONS
(2017)
Article
Chemistry, Multidisciplinary
Silvia Bonomo, Flemming Steen Jorgensen, Lars Olsen
CHEMISTRY-A EUROPEAN JOURNAL
(2017)
Article
Pharmacology & Pharmacy
Anders S. Kristensen, Kasper B. Hansen, Peter Naur, Lars Olsen, Natalie L. Kurtkaya, Shashank M. Dravid, Trine Kvist, Feng Yi, Jacob Pohlsgaard, Rasmus P. Clausen, Michael Gajhede, Jette S. Kastrup, Stephen F. Traynelis
MOLECULAR PHARMACOLOGY
(2016)