Chemical Bonding in Many Electron MoleculesChemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially…Alexander F. Sax·May 2, 2022SaveLearn
Comment on "Manifolds of quasi-constant SOAP and ACSF fingerprints and the resulting failure to machine learn four body interactions"The "quasi-constant" SOAP and ACSF fingerprint manifolds recently discovered by Parsaeifard and Goedecker are a direct consequence of the presence of degenerate pairs of configurations, a…Sergey N. Pozdnyakov, Michael J. Willatt, Albert P. Bartók et al.·May 2, 2022SaveLearn
Determination of quantum yield of NADH and FAD in alcohol-water solutions: the analysis of radiative and nonradiative relaxation pathwaysCombined studies on fluorescence quantum yield in coenzymes NADH and FAD in water-methanol, water-ethanol and water-propylene glycol mixtures and on time-resolved fluorescence of the same molecules…Ioanna A. Gorbunova, Marina K. Danilova, Maxim E. Sasin et al.·May 1, 2022SaveLearn
Towards the ground state of molecules via diffusion Monte Carlo on neural networksDiffusion Monte Carlo (DMC) based on fixed-node approximation has enjoyed significant developments in the past decades and become one of the go-to methods when accurate ground state energy of…Weiluo Ren, Weizhong Fu, Xiaojie Wu et al.·Apr 29, 2022SaveLearn
The moving crude adiabatic alternative to the adiabatic representation in excited state dynamicsThe choice of the electronic representation in on-the-fly quantum dynamics is crucial. The adiabatic representation is appealing since adiabatic states are readily available from quantum chemistry…Rosa Maskri, Loïc Joubert-Doriol·Apr 29, 2022SaveLearn
Jahn-Teller Distortion and Dissociation of CCl4+ by Transient X-ray Spectroscopy Simultaneously at the Carbon K- and Chlorine L-EdgeX-ray Transient Absorption Spectroscopy (XTAS) and theoretical calculations are used to study CCl4+ prepared by 800 nm strong-field ionization. XTAS simultaneously probes atoms at the carbon…Andrew D. Ross, Diptarka Hait, Valeriu Scutelnic et al.·Apr 28, 2022SaveLearn
Efficient Semiclassical Evaluation of Electronic Coherences in Polyatomic MoleculesExposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been…Nikolay V. Golubev, Jiří Vaníček·Apr 28, 2022SaveLearn
Prediction uncertainty validation for computational chemistsValidation of prediction uncertainty (PU) is becoming an essential task for modern computational chemistry. Designed to quantify the reliability of predictions in meteorology, the…Pascal Pernot·Apr 28, 2022SaveLearn
An Interactive Polymer Building Toolkit for Molecular Dynamics Simulations: PolyMAPSPolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization,…Xiaoli Yan, Santanu Chaudhuri·Apr 28, 2022SaveLearn
Ultrafast Charge Migration Dynamics in Enol Keto Tautomerization Monitored with a Local Soft-X-Ray ProbeProton-coupled electron transfer (PCET) is the underlying mechanism governing important reactions ranging from water splitting in photosynthesis to oxygen reduction in hydrogen fuel cells. The…Micheline B. Soley, Pablo E. Videla, Erik T. J. Nibbering et al.·Apr 28, 2022SaveLearn
Compressing multireference character of wave functions via fermionic mode optimizationIn this work, we present a brief overview of the fermionic mode optimization within the framework of tensor network state methods [PRL 117,210402(2016)], and demonstrate that it has the potential to…Mihály Máté, Klára Petrov, Szilárd Szalay et al.·Apr 28, 2022SaveLearn
General analytical nuclear force and molecular potential energy surface from full configuration interaction quantum Monte CarloFull configuration interaction quantum Monte Carlo (FCIQMC) is a state-of-the-art stochastic electronic structure method, providing a methodology to compute FCI-level state energies of molecular…Tonghuan Jiang, Wei Fang, Ali Alavi et al.·Apr 28, 2022SaveLearn
A novel machine learning enabled hybrid optimization framework for efficient and transferable coarse-graining of a model polymerThis work presents a novel framework governing the development of an efficient, accurate, and transferable coarse-grained (CG) model of a polyether material. The proposed framework combines the two…Zakiya Shireen, Hansani Weeratunge, Adrian Menzel et al.·Apr 28, 2022SaveLearn
Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitationsAlgebraic diagrammatic construction (ADC) theory is a computationally efficient and accurate approach for simulating electronic excitations in chemical systems. However, for the simulations of…Terrence L. Stahl, Samragni Banerjee, Alexander Yu. Sokolov·Apr 27, 2022SaveLearn
Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approachWe investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and…Juan E. Arias-Martinez, Leonardo A. Cunha, Katherine J. Oosterbaan et al.·Apr 27, 2022SaveLearn
Using Koopmans' theorem for constructing basis sets: Approaching high Rydberg excited states of lithium with a compact Gaussian basisFor accurate ab initio description of Rydberg excited states the study suggests generating the appropriate diffuse basis functions by a cheap variational optimization of virtual orbitals of the…Jan Šmydke·Apr 26, 2022SaveLearn
Towards the correct microscopic structure of aqueous CsCl solutions with a comparison of classical interatomic potential modelsThe structure of aqueous CsCl solutions was investigated by classical molecular dynamics simulations (MD) at three salt concentrations (1.5, 7.5, and 15 mol %). Thirty interatomic potential sets,…Ildikó Pethes·Apr 26, 2022SaveLearn
Current density in solar fuel technologiesSolar-to-fuel direct conversion devices are a key component to realize a full transition to a renewable-energy based chemistry and energy, but their limits and possibilities are still under large…Valentino Romano, Giovanna D'Angelo, Siglinda Perathoner et al.·Apr 26, 2022SaveLearn
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid waterWater is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, these findings were…Tereza Schonfeldova, Nathan Dupertuis, Yixing Chen et al.·Apr 26, 2022SaveLearn
IRFEL Selective Irradiation of Amorphous Solid Water: from Dangling to Bulk ModesAmorphous solid water (ASW) is one of the most widely studied solid phase systems. A better understanding of the nature of inter- and intramolecular forces in ASW is, however, still required to…S. Coussan, J. A. Noble, H. M. Cuppen et al.·Apr 26, 2022SaveLearn
Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applicationsThe discovery of molecules with tailored optoelectronic properties such as specific frequency and intensity of absorption or emission is a major challenge in creating next-generation organic…James David Green, Eric Gabriel Fuemmeler, Timothy J. H. Hele·Apr 26, 2022SaveLearn
Lieb variation principle in density-functional theoryLieb's convex formulation of density-functional theory is presented in a pedagogical manner, emphasizing its connection to Hohenberg-Kohn theory and to Levy's constrained-search theory. The…Trygve Helgaker, Andrew M. Teale·Apr 26, 2022SaveLearn
Explicitly correlated double hybrid DFT: a comprehensive analysis of the basis set convergence on the GMTKN55 databaseDouble-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (Görling 2nd order perturbation…Nisha Mehta, Jan M. L. Martin·Apr 25, 2022SaveLearn
A Mountaineering Strategy to Excited States: Revising Reference Values with EOM-CC4In the framework of the computational determination of highly-accurate vertical excitation energies in small organic compounds, we explore the possibilities offered by the equation-of-motion…Pierre-Fran\{c}ois Loos, Filippo Lipparini, Devin A. Matthews et al.·Apr 25, 2022SaveLearn
Multiaxial fields improve SABRE efficiency by preserving hydride orderSignal Amplification By Reversible Exchange (SABRE) and the heteronuclear variant, X-SABRE, increase the sensitivity of magnetic resonance techniques using order derived from reversible binding of…Shannon L Eriksson, Mathew W Mammen, Clark W Eriksson et al.·Apr 25, 2022SaveLearn