Article
Multidisciplinary Sciences
Christian Dressler, Daniel Sebastiani
Summary: The study demonstrates a proof-of-concept approach for calculating atomic forces on solvated molecules using the linear density-density response function. It shows the potential practical applicability of the method in molecular dynamics simulations for understanding molecular properties and interactions.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Physical
Andreas Erbs Hillers-Bendtsen, Frederik Orsted Kjeldal, Nicolai Machholdt Hoyer, Kurt Mikkelsen
Summary: This paper investigates the impact of nanoparticles on the properties of solar energy storage systems and finds that copper and/or titanium dioxide nanoparticles can lower the back reaction barrier without significantly reducing the storage capability, providing potential for optimization of molecular photoswitches for solar energy storage.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Mathematics
Alexander Froemming, Lars Haering, Andreas Czylwik
Summary: This study investigates the issue of peak-to-average-power ratio in multicarrier modulation techniques, utilizing the Bussgang theorem to separate distortion into correlated and uncorrelated noise, and approximating the power spectral density of uncorrelated clipping noise. The research shows that some noise power is located outside of the transmission bandwidth, which does not affect transmission quality.
Article
Multidisciplinary Sciences
Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E. Smidt, Boris Kozinsky
Summary: This paper introduces an E(3)-equivariant deep learning method for accelerating molecular dynamics simulations. The method shows state-of-the-art accuracy and remarkable sample efficiency in faithfully describing the dynamics of complex systems. The Neural Equivariant Interatomic Potentials (NequIP) approach employs E(3)-equivariant convolutions to interact with geometric tensors, resulting in a more information-rich and faithful representation of atomic environments. NequIP outperforms existing models with significantly fewer training data, challenging the commonly held belief about the necessity of massive training sets for deep neural networks.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Physical
David Feller, John F. Stanton, Ernest R. Davidson
Summary: Isotropic hyperfine properties of Al-Cl elements were obtained using a composite approach, and significant contributions of the K shell to spin density were found.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Armando de Rezende, Mahdi Malmali, Pavlo O. Dral, Hans Lischka, Daniel Tunega, Adelia J. A. Aquino
Summary: Metal halide salts have been proposed as absorbents for high-temperature separation of ammonia. However, the regeneration of absorbents is a challenge for their widespread application. This study presents a combined DFT and ML approach to efficiently manage the regeneration process by predicting reaction energies accurately.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Felix Brandt, Christoph R. Jacob
Summary: The setup of QM/MM calculations is a complex task that requires careful decision-making to achieve accurate and consistent results. The main challenge is to construct the QM region, taking into account the relevant parts of the environment while excluding less important ones.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Gabriele Losi, Omar Chehaimi, M. Clelia Righi
Summary: High-throughput first-principles calculations have been successfully used to advance various materials-based technologies, but not yet for the systematic study of solid-solid interfaces and their tribological properties. To address this, we developed TribChem, an advanced software program based on the FireWorks platform, which allows separate calculations of bulk, surface, and interface properties. The calculated interfacial properties currently include adhesion, shear strength, and charge redistribution. TribChem also provides a high-level interface class for storing/retrieving results and connecting to public databases.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Astronomy & Astrophysics
Ziwei E. Zhang, Sally J. Cummings, Yier Wan, Benhui Yang, P. C. Stancil
Summary: The study investigates the excitation properties of molecular hydrogen in various astrophysical environments, with a focus on photodissociation regions, utilizing nonlocal thermal equilibrium models for physical condition diagnostics. The impact of updated collision rates on the modeling results of H-2 excitation is demonstrated, indicating wide applicability of the resulting collisional data sets to other molecular environments.
ASTROPHYSICAL JOURNAL
(2021)
Article
Computer Science, Interdisciplinary Applications
Zhishen Huang, Stephen Becker
Summary: The study demonstrates that sketching can be used to compress simulation data and accurately estimate time autocorrelation and power spectral density, with higher accuracy compared to previous methods. Applying sketching to a molecular dynamics simulation of methanol showed that the estimate of spectral density is 90% accurate using only 10% of the data.
JOURNAL OF COMPUTATIONAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Sefa Celik, Gozde Yilmaz, Aysen E. Ozel, Sevim Akyuz
Summary: The most stable conformation and dimeric forms of a cyclic dipeptide with anticancer activity were studied using conformational analysis and DFT calculations. Spectra were recorded and analyzed to understand the structural and spectral properties of the molecule. Molecular docking with DNA revealed potential for drug discovery. The compound showed promise with its anticancer activity and drug likeness.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Multidisciplinary
Gee-Soo Lee, Chan-Jung Kim
Summary: This study investigates the feasibility of microcrack detection using the response data alone through impact tests, where microcracks of depth less than 200 mu m are effectively detected. The validity of the proposed method is confirmed through a comparison of crack inspection results obtained using response data and FRF data.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Physical
Hong-Zhou Ye, Timothy C. Berkelbach
Summary: In this study, distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential were derived and demonstrated to be robust on periodic systems. These estimators provide tightness and are used with integral screening for calculating periodic three-center short-range Coulomb integrals with linear scaling.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
J. Patrick Zobel, Anna M. Wernbacher, Leticia Gonzalez
Summary: The mechanism of reverse intersystem crossing (rISC) in metal-based TADF emitters is still not clear, as the small singlet/triplet energy gaps necessary for thermal rISC in donor-acceptor systems with charge-transfer excited states have spin-orbit couplings that are too small for effective rISC. In this study, the first nonadiabatic dynamics simulation of rISC process in a carbene-copper(I)-carbazolyl TADF emitter is reported. Efficient rISC on a picosecond time scale is demonstrated, involving an intermediate higher-lying triplet state of metal-to-ligand charge transfer character ((MLCT)-M-3) that enables large spin-orbit couplings with the lowest singlet charge transfer state. The mechanism is completed in the S-1 state where the complex can return to a co-planar coordination geometry with high fluorescence efficiency.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Inorganic & Nuclear
M. I. Balanov, O. A. Brylev, R. Kevorkyants, A. V. Emeline, N. I. Selivanov, Y. V. Chizhov, A. V. Syuy, D. S. Shtarev, V. V. Korochencev
Summary: This study reports on the characterization of hybrid hexamethylenediaminium lead halide perovskites. The materials were prepared using wet synthesis and exhibited high degree of crystallinity and phase purity. XPS and DRS data were used to determine the band structures of the materials, showing that the increase in bandgaps is solely linked to anion electronegativity. This research enhances our understanding of the crystal and electronic structures of low-dimensional hybrid halide perovskites.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Physical
Morten S. Norby, Olav Vahtras, Patrick Norman, Jacob Kongsted
Article
Chemistry, Physical
Nanna Holmgaard List, Trond Saue, Patrick Norman
Article
Chemistry, Physical
Nanna Holmgaard List, Patrick Norman, Jacob Kongsted, Hans Jorgen Aagaard Jensen
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Tobias Fahleson, Patrick Norman
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Thomas Fransson, Dirk R. Rehn, Andreas Dreuw, Patrick Norman
JOURNAL OF CHEMICAL PHYSICS
(2017)
Article
Chemistry, Physical
Dirk R. Rehn, Andreas Dreuw, Patrick Norman
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2017)
Article
Chemistry, Multidisciplinary
Carolin Konig, Robin Skanberg, Ingrid Hotz, Anders Ynnerman, Patrick Norman, Mathieu Linares
CHEMICAL COMMUNICATIONS
(2018)
Review
Chemistry, Multidisciplinary
Patrick Norman, Andreas Dreuw
Article
Chemistry, Physical
Tobias Fahleson, Jogvan Magnus Haugaard Olsen, Patrick Norman, Antonio Rizzo
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2018)
Article
Chemistry, Multidisciplinary
Jenifer Rubio-Magnieto, Sofia Kajouj, Florent Di Meo, Mathieu Fossepre, Patrick Trouillas, Patrick Norman, Mathieu Linares, Cecile Moucheron, Mathieu Surin
CHEMISTRY-A EUROPEAN JOURNAL
(2018)
Article
Chemistry, Physical
Iurii Zhovtobriukh, Patrick Norman, Lars G. M. Pettersson
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Iulia Emilia Brumboiu, Olle Eriksson, Patrick Norman
JOURNAL OF CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Indre Urbanaviciute, Subham Bhattacharjee, Michal Biler, Jody A. M. Lugger, Tim D. Cornelissen, Patrick Norman, Mathieu Linares, Rint P. Sijbesma, Martijn Kemerink
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Mathieu Linares, Haofan Sun, Michal Biler, Joakim Andreasson, Patrick Norman
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)
Article
Chemistry, Physical
Tim D. Cornelissen, Michal Biler, Indre Urbanaviciute, Patrick Norman, Mathieu Linares, Martijn Kemerink
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2019)