Efficient polarizable QM/MM using the direct reaction field Hamiltonian with electrostatic potential fitted multipole operatorsElectronic polarization and dispersion are decisive actors in determining interaction energies between molecules. These interactions have a particularly profound effect on excitation energies of…Thomas P. Fay, Nicolas Ferré, Miquel Huix-Rotllant·Sep 16, 2024SaveLearn
Orientational effects in alkanone, alkanal or dialkyl carbonate + alkane mixtures and in alkanone + alkanone or + dialkyl carbonate systemsInteractions and structure of alkanone, or alkanal or dialkyl carbonate + alkane mixtures, or of 2-alkanone+ 2-alkanone, or of ketone + dialkyl carbonate systems have been investigated by means of a…Fernando Hevia, Juan Antonio González, Cristina Alonso Tristán et al.·Sep 16, 2024SaveLearn
Updated determination of the molar gas constant R by acoustic measurements in argon at UVa-CEMA new determination of the molar gas constant was performed from measurements of the speed of sound in argon at the triple point of water and extrapolation to zero pressure. A new resonant cavity was…J J Segovia, D Lozano-Martín, M C Martín et al.·Sep 16, 2024SaveLearn
Accelerating Molecular Dynamics through Informed ResettingWe present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time…Jonathan R. Church, Ofir Blumer, Tommer D. Keidar et al.·Sep 16, 2024SaveLearn
Integrating Experiment with Theory to Determine the Structure of Electrode-Electrolyte InterfacesElectrode-electrolyte interfaces are crucial for electrochemical energy conversion and storage. At these interfaces, the liquid electrolytes form electrical double layers (EDLs). However, despite…Lalith Krishna Samanth Bonagiri, Amir Farokh Payam, Narayana R. Aluru et al.·Sep 16, 2024SaveLearn
Accurate experimental (p, , T) data of natural gas mixtures for the assessment of reference equations of state when dealing with hydrogen-enriched natural gasThe GERG-2008 equation of state is the approved ISO standard (ISO 20765-2) for the calculation of thermophysical properties of natural gas mixtures. The composition of natural gas can vary…Roberto Hernández-Gómez, Dirk Tuma, Daniel Lozano-Martín et al.·Sep 15, 2024SaveLearn
An Informatics Framework for the Design of Sustainable, Chemically Recyclable, Synthetically-Accessible and Durable PolymersWe present a novel approach to design durable and chemically recyclable ring-opening polymerization (ROP) class polymers. This approach employs digital reactions using virtual forward synthesis (VFS)…Joseph Kern, Yongliang Su, Will Gutekunst et al.·Sep 13, 2024SaveLearn
Polaritonic control of blackbody infrared radiative dissociationVibrational strong light-matter coupling offers a promising approach for controlling chemical reactivity with infrared microcavities. While recent research has examined potential mechanisms for this…Enes Suyabatmaz, Gustavo J. R. Aroeira, Raphael F. Ribeiro·Sep 13, 2024SaveLearn
Collectively-modified inter-molecular electron correlations: The connection of polaritonic chemistry and spin glass physicsPolaritonic chemistry has garnered increasing attention in recent years due to pioneering experimental results, which show that site- and bond-selective chemistry at room temperature is achievable…Dominik Sidler, Michael Ruggenthaler, Angel Rubio·Sep 13, 2024SaveLearn
High-Temperature Non-Equilibrium Atom-Diatom Collisional Energy TransferThe change of the vibrational energy within a molecule after collisions with another molecule plays an essential role in the evolution of molecular internal energy distributions, which is also the…Xiaorui Zhao, Xuefei Xu, Haitao Xu·Sep 13, 2024SaveLearn
Large Differences Between Stochastic and Deterministic Kinetics in a Simple Autocatalytic Reaction NetworkIn small systems, quantitative discrepancies between stochastic and deterministic descriptions of chemical kinetics can be significant, with their magnitude depending on the specific reaction…Tomasz Bednarek, Jakub Jędrak·Sep 13, 2024SaveLearn
Diffusion and Spectroscopy of H2 in MyoglobinThe diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H2) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes,…Jiri Käser, Kai Töpfer, Markus Meuwly·Sep 13, 2024SaveLearn
Photo-induced molecular growth of benzonitrile in the gas phaseDue to the absorption of high energetic ultraviolet (UV) photons by the surface layers of the cold molecular clouds, only low energetic photons are able to penetrate into the inner regions of these…Nihar Ranjan Behera, Arun Kumar Kanakati, Pratikkumar Thakkar et al.·Sep 13, 2024SaveLearn
Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potentialWe present a general-purpose machine learning (ML) interatomic potential for carbon and hydrogen which is capable of simulating various materials and molecules composed of these elements. This ML…Rina Ibragimova, Mikhail S. Kuklin, Tigany Zarrouk et al.·Sep 12, 2024SaveLearn
A novel technique based on a cylindrical microwave resonator for high pressure phase equilibrium determinationThe development of a novel technique based on a cylindrical microwave resonator for high pressure phase equilibrium determination is described. Electric permittivity or dielectric constant is a…Rodrigo Susial, Ángel Gómez-Hernández, Daniel Lozano-Martín et al.·Sep 12, 2024SaveLearn
Speeds of sound for (CH4 + He) mixtures from p = (0.5 to 20) MPa at T = (273.16 to 375) KThis work aims to provide accurate and wide-ranging experimental new speed of sound data w(p,T) of two binary (CH4 + He) mixtures at a nominal helium content of 5% and 10% at pressures…Daniel Lozano-Martín, Andres Rojo, M. Carmen Martín et al.·Sep 12, 2024SaveLearn
Series Expansion of a Scalable Hermitian Excitonic Renormalization MethodUtilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further.…Marco Bauer, Andreas Dreuw, Anthony D. Dutoi·Sep 11, 2024SaveLearn
Atomic Ionization: sd energy imbalance and Perdew-Zunger self-interaction correction energy penalty in 3d atomsTo accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd…Rohan Maniar, Priyanka B. Shukla, J. Karl Johnson et al.·Sep 11, 2024SaveLearn
Energy-filtered excited states and real-time dynamics served in a contour integralIt is observed that the Cauchy integral formula (CIF) can be used to represent holomorphic functions of diagonalizable operators on a finite domain. This forms the theoretical foundation for applying…Ke Liao·Sep 11, 2024SaveLearn
Determination of the force transmission error in a single-sinker magnetic suspension densimeter due to the fluid-specific effect and its correction for use with gas mixtures containing oxygenDensity measurements from single-sinker magnetic suspension densimeters need to be corrected to compensate for the magnetic effects of the measuring cell materials and the fluid on the coupling…Daniel Lozano-Martín, María E. Mondéjar, José J. Segovia et al.·Sep 11, 2024SaveLearn
Speed of sound for three binary (CH4 + H2) mixtures from p = (0.5 up to 20) MPa at T = (273.16 to 375) KSpeed of sound is one of the thermodynamic properties that can be measured with least uncertainty and is of great interest in developing equations of state. Moreover, accurate models are needed by…Daniel Lozano-Martín, M. Carmen Martín, César R. Chamorro et al.·Sep 11, 2024SaveLearn
Accurate experimental (p, , T) data of the (CO2 + O2) binary system for the development of models for CCS processesThe limited availability of accurate experimental data in wide ranges of pressure, temperature, and composition is the main constraining factor for the proper development and assessment of…Daniel Lozano-Martín, Gerald U. Akubue, Alejandro Moreau et al.·Sep 11, 2024SaveLearn
Diverse Transient Chiral Dynamics in Evolutionary distinct Photosynthetic Reaction CentersThe evolution of photosynthetic reaction centers (RCs) from anoxygenic bacteria to oxygenic cyanobacteria and plants reflects their structural and functional adaptation to environmental conditions.…Yonglei Yang, Zihui Liu, Fulu Zheng et al.·Sep 11, 2024SaveLearn
Multiscale Embedding for Quantum ComputingWe present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also…Leah P. Weisburn, Minsik Cho, Moritz Bensberg et al.·Sep 10, 2024SaveLearn
Generating coupled cluster code for modern distributed memory tensor softwareUsing GPU-based HPC platforms efficiently for coupled cluster computations is a challenge due to heterogeneous hardware structures. The constant need to adapt software to these structures and the…Jan Brandejs, Johann Pototschnig, Trond Saue·Sep 10, 2024SaveLearn