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
Spectroscopy
Junfeng Li, Yi Luo
Summary: The study utilized time-dependent density functional theory to calculate the vibrationally resolved absorption spectra of two isomers of protonated anthracene, providing unambiguous assignments that differ from previous ones based on vertical excitation energy.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Materials Science, Multidisciplinary
Mikhail M. Maslov, Alexey I. Kochaev, Margarita A. Gimaldinova, Anastasiya A. Grekova, Konstantin P. Katin
Summary: A series of new covalent crystals inspired by the carbon tesseract or hypercubane has been introduced and their packing structures and electronic characteristics have been analyzed. The hypercubane crystals were found to have simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) packing. The sc and bcc crystals were identified as semiconductors with band gaps of 2.23 and 1.46 eV, respectively, while the fcc crystal exhibited metallic nature. The characteristic peaks in the Raman, IR, and UV-visible spectra were obtained for the identification of the different hypercubane crystals.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Shengya Zhang, Wenhui Fang, Bo Zhao, Wei Zhang, Zhiwei Men
Summary: The weak interactions between xylitol and other substances, specifically water and acetic acid, were studied using Raman spectroscopy and density functional theory (DFT). The formation of an H-bond network between xylitol and acetic acid, as well as the deformation of the H-bond network of water by water-acid interactions, were confirmed. These findings are important for understanding the impact of acid on xylitol and for further studying H-bond networks in complex ternary solutions.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Spectroscopy
Irina V. Krauklis, Anna Yu Samsonova, Nikita I. Selivanov, Yury V. Kapitonov, Yuri V. Chizhov
Summary: Internal vibrations of organic cations in halide perovskites are useful for studying crystal structures, especially N-H vibrations which are highly influenced by the crystal field.
JOURNAL OF RAMAN SPECTROSCOPY
(2023)
Article
Physics, Condensed Matter
R. K. Sahu, V. Mukherjee, T. Dash, S. K. Padhan, B. B. Nayak
Summary: This study optimized (5,0) zigzag and (5,5) armchair single-walled carbon nanotube and SiC nanotube using density functional theory, and conducted analysis on Infrared and Raman spectra, molecular orbitals, and normal modes assignments. The results showed specific optimized diameters for different forms of nanotubes at different theoretical levels.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Optics
Changjiao Shang, Yunjian Cao, Chaofan Sun, Yuanzuo Li
Summary: A comprehensive study of the substitution effects on 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone (HPQ) was conducted using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Different electronic substituents, including ?NH2 and ?CN, were investigated, revealing significant impacts on the excited-state intramolecular proton transfer (ESIPT) process and photophysical behaviors of HPQ. The substitutions of ?NH2 and ?CN resulted in larger Stokes shifts and reproduced dual fluorescence property, enhancing intramolecular hydrogen bonds (IHBs) in the S1 state.
JOURNAL OF LUMINESCENCE
(2021)
Article
Chemistry, Physical
Leonid A. Chernozatonskii, Konstantin P. Katin, Victor A. Demin, Mikhail M. Maslov
Summary: By utilizing density functional theory, the study predicted the atomic and electronic structures, Raman, and IR spectra of the new diamond-like 2D materials known as Moire diamanes. The calculations revealed that these twisted diamanes have band gaps higher than standard diamanes, making them suitable for optical and optoelectronic devices, and exhibit blue-shifted Raman frequencies compared to traditionally stacked arrangements.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Inorganic & Nuclear
Baofeng Zheng, Yanhua Song, Zhibo Zheng, Yanxia Zhao, Qing Yang, Zhan Shi, Bo Zou, Haifeng Zou
Summary: A novel green-light-emitting silicon-based oxynitride phosphor Ca4Y3Si7O15N5:Eu2+ with low thermal quenching and ideal pressure sensitivity is reported. The phosphor can efficiently emit green light when excited by 345 nm ultraviolet light and shows high thermal stability. It also exhibits a red shift with increasing pressure, making it suitable for optical pressure sensing applications.
INORGANIC CHEMISTRY
(2023)
Article
Engineering, Environmental
Shuhui Zhang, Liwei Wang, Yan Zhang, Fan Cao, Qie Sun, Xiaohan Ren, Ronald Wennersten
Summary: The study explores the influence mechanism of hydroxyl groups on the adsorption of SO2 by activated carbon through experiments and simulations. The results show that hydroxyl functional groups promote the physical adsorption of SO2 on activated carbon by increasing its polarity. The hydroxyl groups also enhance the physisorption of SO2 and H2O through dipole-dipole interactions and hydrogen bonding. The coexistence of SO2, H2O, and O2 on activated carbon promotes their mutual physisorption through non-covalent interactions.
JOURNAL OF ENVIRONMENTAL CHEMICAL ENGINEERING
(2022)
Article
Biochemistry & Molecular Biology
Peikun Zheng, Chenru Ji, Fuming Ying, Peifeng Su, Wei Wu
Summary: The paper revisits lambda-DFVB method and introduces lambda-DFVB(IS) scheme, which simplifies the calculation process by using NOONs as a function of parameter lambda. Lambda-DFVB(IS) demonstrates higher computational efficiency and robustness compared to lambda-DFVB(K), while maintaining accuracy comparable to high-level multireference wave function methods like CASPT2.
Article
Chemistry, Physical
Logan J. Augustine, Ali Abbaspour Tamijani, Jennifer L. Bjorklund, Hind A. Al-Abadleh, Sara E. Mason
Summary: The interactions between organic molecules and mineral surfaces are influenced by various factors, including adsorbate speciation, surface atomic and electronic structure, and environmental conditions. This study used Density Functional Theory (DFT) to model the inner-sphere adsorption of oxalate and pyrocatechol on different alpha-Fe2O3 surfaces. The results revealed that each surface facet has a unique factor that determines the site preference. The findings provide insights into understanding the adsorption processes occurring at the surface-aqueous interface.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2022)
Article
Materials Science, Ceramics
Qin Zhang, Xiaoli Tang, Maofeng Zhong, Yuanxun Li, Yulan Jing, Hua Su
Summary: The study of Zn3-xLi2x(BO3)(2) ceramics prepared by solid-state reaction method shows that the ionicity and lattice energy of the B-O bond play a more significant role in electric polarization and phase structure stability than the A-site bond. Li+ substitution contributes greatly to improving temperature stability and reducing dielectric loss.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Physics, Condensed Matter
Carla Yelpo, Ricardo Faccio, Daniel Ariosa, Sofia Favre
Summary: In this work, ab initio calculations were used to study the vibrational spectra of the Bi2212 compound, with a structural modulation correction to generate a more accurate representation of the real unit cell. A complete vibrational assignment was performed, along with an analysis of the electronic density of states and band structure comparing the tetragonal and distorted unit cell.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Multidisciplinary
Manish Kumar Tripathi, Venkatnarayan Ramanathan
Summary: The study reveals three minima for both dimers and trimers of methanethiol, with predictions at the B3LYP/cc-pVDZ level matching well with experimental values. The interaction energy between molecules decreases with an increase in basis set size, and the dipole moment of both dimer and trimer decreases at the B3LYP/cc-pVDZ level of theory. These new predictions are supported by AIM, FMO, MC, and NBO analysis.
Article
Geosciences, Multidisciplinary
V. Thiery, P. Rolin, M. Dubois, M. -C. Caumon
Article
Spectroscopy
Marie-Camille Caumon, Alexandre Tarantola, Regine Mosser-Ruck
JOURNAL OF RAMAN SPECTROSCOPY
(2015)
Article
Spectroscopy
Michel Cathelineau, Marie-Camille Caumon, Frederic Massei, David Brie, Matthieu Harlaux
JOURNAL OF RAMAN SPECTROSCOPY
(2015)
Article
Spectroscopy
Clement Belgodere, Jean Dubessy, Denis Vautrin, Marie-Camille Caumon, Jerome Sterpenich, Jacques Pironon, Pascal Robert, Aurelien Randi, Jean-Pierre Birat
JOURNAL OF RAMAN SPECTROSCOPY
(2015)
Article
Spectroscopy
Alexandre Tarantola, Marie-Camille Caumon
JOURNAL OF RAMAN SPECTROSCOPY
(2015)
Article
Chemistry, Multidisciplinary
E. Bobo, B. Lefez, M. -C. Caumon, S. Petit, G. Coquerel
Article
Geochemistry & Geophysics
Laurent Truche, Elena F. Bazarkina, Gilles Berger, Marie-Camille Caumon, Gilles Bessaque, Jean Dubessy
GEOCHIMICA ET COSMOCHIMICA ACTA
(2016)
Editorial Material
Geosciences, Multidisciplinary
V. Thiery, P. Rolin, M. Dubois, M. -C. Caumon, P. Goncalves
Article
Green & Sustainable Science & Technology
Marie-Camille Caumon, Jerome Sterpenich, Aurelien Randi, Jacques Pironon
INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL
(2016)
Article
Spectroscopy
Xiangen Wu, Wanjun Lu, Wenjia Ou, Marie-Camille Caumon, Jean Dubessy
JOURNAL OF RAMAN SPECTROSCOPY
(2017)
Article
Geosciences, Multidisciplinary
F. Padyar, M. Rahgoshay, S. Alirezaei, A. Tarantola, O. Vanderhaeghe, M-C. Caumon
JOURNAL OF THE GEOLOGICAL SOCIETY OF INDIA
(2017)
Article
Geosciences, Multidisciplinary
Yahao Huang, Alexandre Tarantola, Wenjing Wang, Marie-Camille Caumon, Jacques Pironon, Wanjun Lu, Detian Yan, Xingguo Zhuang
MARINE AND PETROLEUM GEOLOGY
(2018)
Proceedings Paper
Green & Sustainable Science & Technology
Marie-Camille Caumon, Jean Dubessy, Pascal Robert, Boubaker Benaissa
13TH INTERNATIONAL CONFERENCE ON GREENHOUSE GAS CONTROL TECHNOLOGIES, GHGT-13
(2017)
Proceedings Paper
Green & Sustainable Science & Technology
Marie-Camille Caumon, Jerome Sterpenich, Aurelien Randi, Jacques Pironon
13TH INTERNATIONAL CONFERENCE ON GREENHOUSE GAS CONTROL TECHNOLOGIES, GHGT-13
(2017)
Proceedings Paper
Chemistry, Applied
S. Stevanovic, J. Sterpenich, J. Dubessy, M. Serres, M. -C. Caumon, P. Robert, A. Randi
12TH INTERNATIONAL CONFERENCE ON GREENHOUSE GAS CONTROL TECHNOLOGIES, GHGT-12
(2014)