Article
Physics, Particles & Fields
D. Bason, M. Billo
Summary: We present a diagrammatic procedure for Grassmann integration in N=1 superfields-based 4d theories, as an alternative to the well-known D-algebra approach. The method is developed in detail for theories involving vector, chiral, and anti-chiral superfields, with the same type of interactions found in N=2 SYM theories with massless matter. It can be potentially extended to other cases. The main advantage of this method is its algorithmic nature. We have implemented it as a Mathematica program that directly provides the polynomial produced by the Grassmann integration when given a description of a super Feynman diagram in momentum space.
EUROPEAN PHYSICAL JOURNAL C
(2023)
Article
Biochemical Research Methods
Olga V. Lushchikova, Stijn Reijmer, P. B. Armentrout, Joost M. Bakker
Summary: The interaction between CH4 and cationic copper clusters was studied using infrared-multiple photon dissociation (IRMPD) spectroscopy. The structures of the Cu-n(+)-CH4 complexes were determined by comparing the resulting IRMPD spectra to calculated spectra of different isomers. The study found that CH4 is molecularly adsorbed on the clusters with only slight deformations.
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
(2022)
Article
Chemistry, Multidisciplinary
Jakob Heller, Wai Kit Tang, Ethan M. Cunningham, Ephrem G. Demissie, Christian van der Linde, Wing Ka Lam, Milan Oncak, Chi-Kit Siu, Martin K. Beyer
Summary: Infrared multiple photon spectroscopy was used to probe the structure of hydrated singly charged aluminum ions. The Al-H vibration frequency is highly sensitive to the hydrogen bonding network, and the hydride can act as a double hydrogen bond acceptor. The onset of hydrogen bonding and disappearance of the free Al-H stretch coincides with the onset of hydrogen evolution.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Physical
Claudio Andres Tellez Zepeda, Anilton Coelho, Otavio Versiane, Maria Antonieta Mondragon, Rodrigo Savio Pessoa, Claudio Alberto Tellez Soto
Summary: This study focused on the synthesis, computational molecular modeling, and vibrational/electronic spectroscopic analysis of the coordination complex [Fe(DDTC)2]. The molecular structure was optimized using Density Functional Theory, and was correlated with experimental spectra. Natural bond orbital analysis provided information on the electronic mobility and charge transfers within the complex. The calculated and experimental UV-Vis spectra were compared to investigate the excited states and electronic transitions.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Applied
Nidhal Drissi, Imen Dakhlaoui, Karim Karoui, Mustapha Zaghrioui, Fathi Jomni
Summary: In this study, a new hybrid compound was successfully synthesized and its structure and properties were characterized. Experimental results showed that the compound exhibits a ferroelectric phase at low temperatures.
APPLIED ORGANOMETALLIC CHEMISTRY
(2022)
Article
Mechanics
Zi Ding, Zhi Qin, Marcin Buchowiecki, Linhua Liu
Summary: In this study, theoretical investigations were conducted to obtain collision data between nitrogen (N) and nitrogen ion (N+), including scattering cross sections and collision integrals. The potential energy curves of N2+ were obtained using the ab initio method and used to calculate resonant charge exchange and elastic cross sections. The collision integrals for N(S-4)-N+(P-3) and N(S-4)-N+(D-1) interactions were computed, revealing the importance of elastic collision process at low temperatures. This is the first calculation of cross sections and collision integrals for the N(S-4)-N+(D-1) interaction using ab initio potential energy points, and the obtained results are crucial for modeling the transport properties of related plasmas.
Article
Chemistry, Physical
Tatiana Rodrigues Garcia, Paulo de Tarso Cavalcante Freire, Paulo Nogueira Bandeira, Amanda Pereira de Sousa, Murilo Sergio da Silva Juliao, Tigressa Helena Soares Rodrigues, Marcia Machado Marinho, Emmanuel Silva Marinho, Francisco Wagner Queiroz Almeida-Neto, Maria Kueirislene Amancio Ferreira, Antonio Wlisses da Silva, Jane Eire Silva Alencar de Menezes, Aldeneide Soares de Paiva, Joao Pedro da Hora, Antonio Cesar Honorato Barreto, Helcio Silva dos Santos, Alexandre Magno Rodrigues Teixeira
Summary: In this study, a novel ibuprofen derivative was synthesized and characterized using various spectroscopic techniques, and its structural and spectroscopic properties were investigated through DFT calculations. In vivo experiments demonstrated that the ibuprofen derivative had analgesic properties, was non-toxic, and showed potential as an oral drug based on its pharmacokinetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Jesse C. Marcum, Ricardo B. Metz
Summary: The vibrational structure and binding motifs of vanadium cation-ethane clusters are probed using infrared photodissociation spectroscopy, revealing two primary binding motifs: end-on eta(2) configuration and side-on configuration. The rotational motion of ethane complicates the determination of the denticity of the side-on isomer, requiring a more sophisticated vibrationally adiabatic approach. The presence of argon and nitrogen can impact the cluster's symmetry and alter the dynamics of ethane rotation in the side-on isomer.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Julia A. Davies, Shengfu Yang, Andrew M. Ellis
Summary: In this study, the IR spectra of several hydrocarbon cations were reported using weakly-bound helium-cation complexes, demonstrating the suitability of this technique for studying highly symmetric or fluxional ionic species. Additionally, the first IR spectrum of methane cation, CH4+, was presented.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
P. Jeeva, D. Barathi, Rajaboopathi Mani, David A. Stephen, Marjatta Louhi-Kultanen, G. Vinitha, Abdullah G. Al-Sehemi
Summary: In this study, organic nonlinear optical single crystals of (E)-N '-(2,3-dimethoxybenzylidene)-4-fluorobenzohydrazide (DMB-FBH) were synthesized and grown. The crystal structure, molecular interactions, and optical properties of DMB-FBH were investigated, and it was found to have higher conversion efficiency compared to other hydrazone derivatives.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Physics, Multidisciplinary
Monica Jinwoo Kang, Craig Lawrie, Ki-Hong Lee, Jaewon Song
Summary: We have discovered a four-dimensional N = 1 supersymmetric field theory that is dual to the N = 4 super Yang-Mills theory. It is constructed through the diagonal gauging of the flavor symmetry of three copies of a strongly coupled superconformal field theory. This theory flows to a strongly coupled N = 1 SCFT that lies on the same conformal manifold as N = 4 super Yang-Mills.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Physical
Nadiya Zhutova, Florent Real, Valerie Vallet, Remi Maurice
Summary: This study systematically investigates the geometries, interaction energies, and bonding in basic polonium(iv) species, using gas-phase electronic structure calculations and topological analyses of electron densities. It validates a level of theory for future studies and reveals the significant spin-orbit coupling effect due to enhanced covalency in low-coordinated complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Yangfan Liu, Xinghan Liu, Jun Gong, Yejun Li, Xiaoming Yuan, Gufei Zhang, Qing Wu, Zhou Li
Summary: In this study, FeM-N6 configuration catalysts (M = Fe, Co, Ni, Cu, Ag, and Au) were constructed by embedding M dopants on Fe-N4 systems for the oxygen evolution reaction (OER). The Fe-M metal interactions play a dominant role in regulating the d orbital distributions of Fe sites and altering the OER performance. The effects of axial ligands on the OER activity were also considered, revealing a competitive relationship between the axial ligand and the adsorbed intermediate species during the reaction.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Physical
Shiteng Mi, Alaa Fahs, Mabor Molnar, William Nicolazzi, Azzedine Bousseksou
Summary: In this study, an empirical molecular mechanics force field was used to simulate the lattice dynamical properties of the [Fe(pyrazine)][Ni(CN)4] spin crossover complex. The results obtained from molecular dynamics simulations matched well with experimental data. It was found that the force field successfully reproduced the low-frequency acoustic part of the partial densities of vibrational states, which is crucial for understanding the thermodynamic analysis of the spin crossover phenomenon.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Sisi Wang, Wenjun Ye, Wenting Song, Lihong Yao, Jiayan Zhang, Xiaosha Qiu, Zhixu Zhou
Summary: In this paper, a target compound with a core structure of 5-azaindoles was designed and synthesized, and characterized by various analysis techniques. The crystal structure of the compound was determined by X-ray diffraction and optimized using DFT calculation. Additionally, the physicochemical properties of the compound were analyzed, and its proliferative activity was evaluated.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Mehmet Sahin Atas, Sami Dursun, Hasan Akyildiz, Murat Citir, Cafer T. Yavuz, Mustafa Selman Yavuz
Article
Chemistry, Physical
M. David Johnston, Schuyler P. Lockwood, Ricardo B. Metz
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Instruments & Instrumentation
M. David Johnston, Wright L. Pearson, Greg Wang, Ricardo B. Metz
REVIEW OF SCIENTIFIC INSTRUMENTS
(2018)
Article
Chemistry, Physical
M. David Johnston, Matthew R. Gentry, Ricardo B. Metz
JOURNAL OF PHYSICAL CHEMISTRY A
(2018)
Article
Chemistry, Physical
Muhammad Affawn Ashraf, Justine Kozubal, Ricardo B. Metz
JOURNAL OF CHEMICAL PHYSICS
(2018)
Article
Chemistry, Physical
Ricardo B. Metz, Gokhan Altinay, Oleg Kostko, Musahid Ahmed
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Justine Kozubal, Tristan R. Heck, Ricardo B. Metz
JOURNAL OF PHYSICAL CHEMISTRY A
(2019)
Article
Chemistry, Physical
Justine Kozubal, Tristan Heck, Ricardo B. Metz
JOURNAL OF PHYSICAL CHEMISTRY A
(2020)
Article
Chemistry, Physical
Justine Kozubal, Tristan Heck, Ricardo B. Metz
Summary: Photofragment spectroscopy was used to measure the vibrational spectra of M+(CH4)(Ar) and M+(CH4)(n) (M = Ti, V; n = 1-4) in the C-H stretching region, and the experimental spectra were compared to simulations to identify the structures of the ions. The spectra showed characteristic peaks near 2800 cm(-1) related to symmetric C-H stretching, as well as peaks near 3000 cm(-1) for hydrogens pointing away from the metal. Red shifts were observed in the symmetric C-H stretches of the complexes compared to bare CH4.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Schuyler P. Lockwood, Tala Chunga, Ricardo B. Metz
Summary: The bond strength and photodissociation dynamics of nickel oxide (NiO+) and nickel sulfide (NiS+) cations were determined using photofragment ion imaging and ab initio calculations. The results revealed the dissociation pathways, product formation channels, and spin-orbit mechanisms for the two compounds.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Schuyler P. Lockwood, Ricardo B. Metz
Summary: The bond strength and photodissociation dynamics of MgI+ are studied using theory, photodissociation spectroscopy, and photofragment velocity map imaging. The photodissociation spectrum of MgI+ shows a broad and unstructured profile from 17,000 to 21,500 cm(-1), with perpendicular anisotropy observed in the photofragment images. Bond dissociation energy is determined to be 203.0 +/- 1.8 kJ/mol (2.10 +/- 0.02 eV) at 17,000 +/- 150 cm(-1). Resonance enhanced two-photon dissociation is observed at photon energies of 33,000-41,000 cm(-1), leading to the formation of exclusively I+ fragments.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Jesse C. Marcum, Ricardo B. Metz
Summary: The vibrational structure and binding motifs of vanadium cation-ethane clusters are probed using infrared photodissociation spectroscopy, revealing two primary binding motifs: end-on eta(2) configuration and side-on configuration. The rotational motion of ethane complicates the determination of the denticity of the side-on isomer, requiring a more sophisticated vibrationally adiabatic approach. The presence of argon and nitrogen can impact the cluster's symmetry and alter the dynamics of ethane rotation in the side-on isomer.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Justine Kozubal, Tristan Heck, Ricardo B. Metz
Summary: Photofragment spectroscopy is used to investigate the vibrational spectra of V-2(+)(CH4)(n) (n = 1-4), V-3(+)(CH4)(n) (n = 1-3), and V-x(+)(CH4) (x = 4-8). The experimental results are compared to theoretical simulations to determine the geometry of the ions and the structure of the metal clusters.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Apakorn Phasuk, Ricardo B. B. Metz
Summary: The interaction between aluminum cations and acetone in the gas phase was studied using photodissociation vibrational spectroscopy. The spectra of Al+(acetone)(N-2) and Al+(acetone)( n ) (n = 2-5) ions were measured and compared to DFT calculated vibrational spectra to determine the structures of the complexes. The experiments showed red shift of the C=O stretch and blue shift of the CCC stretch, which decreased as the size of the clusters increased. The calculations predicted that the most stable isomer for n ≥ 3 was pinacolate, where oxidation of Al+ enabled reductive C-C coupling between two acetone ligands. Experimentally, pinacolate formation was observed for n = 5, as evidenced by a new peak at 1185 cm(-1) characteristic of the pinacolate C-O stretch.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Wenchao Lu, Ricardo B. Metz, Tyler P. Troy, Oleg Kostko, Musahid Ahmed
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)