Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network PotentialsThis letter gives results on improving protein-ligand binding affinity predictions based on molecular dynamics simulations using machine learning potentials with a hybrid neural network potential and…Francesc Sabanes Zariquiey, Raimondas Galvelis, Emilio Gallicchio et al.·Jan 29, 2024SaveLearn
Effect of the 15N(p,α)12C reaction on the kinetic energy release of water molecule fragmentationIn this work, we investigated the effect of 15N(p,α)12C reaction produced by the collision between proton and ammonia monohydrate on the kinetic energy release (KER) of water…Zhuohang He, Zhencen He, Mingliang Duan et al.·Jan 27, 2024SaveLearn
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation studyMolecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The…S. Blazquez, C. Vega, M. M. Conde·Jan 26, 2024SaveLearn
Exploring exact-factorization-based trajectories for low-energy dynamics near a conical intersectionWe study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dynamics. Recently,…Lea M. Ibele, Federica Agostini·Jan 26, 2024SaveLearn
The OpenMMPol Library for Polarizable QM/MM Calculations of Properties and DynamicsWe present a new library designed to provide a simple and straightforward way to implement QM/AMOEBA and other polarizable QM/MM methods based on induced point dipoles. The library, herein referred…Mattia Bondanza, Tommaso Nottoli, Michele Nottoli et al.·Jan 26, 2024SaveLearn
Anisotropy parameters for two-color photoionization phases in randomly oriented molecules: theory and experiment in methane and deuteromethaneWe present a combined theoretical and experimental work investigating the angle-resolved phases of the photoionization process driven by a two-color field consisting of an attosecond pulse train and…Dominik Ertel, David Busto, Ioannis Makos et al.·Jan 25, 2024SaveLearn
Solvation effects on halides core spectra with Multilevel Real-Time quantum embeddingIn this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with the density-based…Jessica A. Martinez B., Matteo De Santis, Michele Pavanello et al.·Jan 25, 2024SaveLearn
Practical Phase-Space Electronic Hamiltonians for Ab Initio DynamicsModern electronic structure theory is built around the Born-Oppenheimer approximation and the construction of an electronic Hamiltonian Hel(X) that depends on the nuclear position X (and not the…Zhen Tao, Tian Qiu, Mansi Bhati et al.·Jan 25, 2024SaveLearn
Short-Time Infrequent Metadynamics for Improved Kinetics InferenceInfrequent Metadynamics is a popular method to obtain the rates of long timescale processes from accelerated simulations. The inference procedure is based on rescaling the first-passage times of…Ofir Blumer, Shlomi Reuveni, Barak Hirshberg·Jan 25, 2024SaveLearn
Light-induced photodissociation on the lowest three electronic states of NaH moleculeIt has been known that electronic conical intersections in a molecular system can also be created by laser light even in diatomics. The direct consequence of these light-induced degeneracies is the…Otabek Umarov, András Csehi, Péter Badankó et al.·Jan 25, 2024SaveLearn
Path Integral Brownian Chain Molecular Dynamics: A Simple Approximation of Quantum Vibrational DynamicsAn approximate approach to quantum vibrational dynamics, "Brownian Chain Molecular Dynamics (BCMD)", is proposed to alleviate the chain resonance and curvature problems in the imaginary time-based…Motoyuki Shiga·Jan 25, 2024SaveLearn
Inelastic Neutron Scattering of Hydrogen in Palladium Studied by Semiclassical DynamicsInelastic neutron scattering (INS) spectra of hydrogen in face-centered cubic palladium have been calculated considering nuclear quantum effects (NQE) at finite temperatures. The calculations were…Motoyuki Shiga, Bo Thomsen, Hajime Kimizuka·Jan 25, 2024SaveLearn
A Mountaineering Strategy to Excited States: Accurate Vertical Transition Energies and Benchmarks for Substituted BenzenesTo expand the existing QUEST database of accurate vertical transition energies [https://doi.org/10.1002/wcms.1517V\'eril et al.~WIREs Comput.~Mol.~Sci. 2021, 11,…Pierre-François Loos, Denis Jacquemin·Jan 24, 2024SaveLearn
Mechanism of overscreening breakdown by electrode surface morphology in asymmetric ionic liquidsThe interfacial nature of the electric double layer (EDL) assumes that electrode surface morphology significantly impacts the EDL properties. Since molecular-scale roughness modifies the structure of…Irina Nesterova, Aleksey Khlyupin, Nikolay Evstigneev et al.·Jan 24, 2024SaveLearn
On the Statistical Mechanics of Mass Accommodation at Liquid-Vapor InterfacesWe propose a framework for describing the dynamics associated with the adsorption of small molecules to liquid-vapor interfaces, using an intermediate resolution between traditional continuum…Kritanjan Polley, Kevin R. Wilson, David T. Limmer·Jan 24, 2024SaveLearn
Extracting accurate light-matter couplings from disordered polaritonsThe vacuum Rabi splitting (VRS) in molecular polaritons stands as a fundamental measure of collective light-matter coupling. Despite its significance, the impact of molecular disorder on VRS is not…Kai Schwennicke, Noel C. Giebink, Joel Yuen-Zhou·Jan 24, 2024SaveLearn
A force field of Li+ , Na+ , K+, Mg2+, Ca2+, Cl-, and SO42- in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ionsIn this work, a force field for several ions in water is proposed. In particular, we consider the cations Li+ , Na+ , K+, Mg2+, Ca2+ and the anions Cl-, and SO42- . These…I. M. Zeron, J. L. F. Abascal, C. Vega·Jan 24, 2024SaveLearn
In Silico SeawaterMany important processes affecting the Earth's climate are determined by the physical properties of seawater. Desalination of seawater is a significant source of drinking wate.Since the physical…I. M. Zeron, M. A. Gonzalez, E. Errani et al.·Jan 24, 2024SaveLearn
Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces , One PropertyIn this work, we have computed electrical conductivities at ambient conditions of aqueous NaCl and KCl solutions by using the Einstein-Helfand equation. Common force fields (charge q = 1 e) do not…S. Blazquez, J. L. F. Abascal, J. Lagerweij et al.·Jan 23, 2024SaveLearn
Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional TheoryAccurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited…Matthew R. Hennefarth, Matthew R. Hermes, Donald G. Truhlar et al.·Jan 23, 2024SaveLearn
Anomalous Behavior in the Nucleation of Ice at Negative PressuresIce nucleation is a phenomenon that, despite the relevant implications for life, atmospheric sciences, and technological applications, is far from being completely understood, especially under…Valentino Bianco, Pablo Montero de Hijes, Cintia P. Lamas et al.·Jan 23, 2024SaveLearn
Integrals for relativistic nonadiabatic energies of H2 in exponential basisAccurate predictions for hydrogen molecular levels require the treatment of electrons and nuclei on an equal footing. While nonrelativistic theory has been effectively formulated this way,…Krzysztof Pachucki, Jacek Komasa·Jan 23, 2024SaveLearn
My Understanding for Static and Dynamic Light ScatteringThe results obtained using my computing program are consistent with the values obtained twenty years ago. It also makes me believe that how to obtain particle size information using the Light…Yong Sun·Jan 22, 2024SaveLearn
Calcite, vaterite and aragonite forming on cement hydration from liquid and gaseous phaseCement hydration products were studied as influenced by the hydration conditions (hydration time in liquid phase; relative humidity, RH, in gaseous phase). The formation of calcium hydroxide…E. T. Stepkowska, J. L. Pérez Rodríguez, M. J. Sayagués et al.·Jan 22, 2024SaveLearn
Two Determinant Distinguishable ClusterA two reference determinant version of the distinguishable cluster with singles and doubles (DCSD) has been developed. We have implemented the two determinant distinguishable cluster (2D-DCSD) and…Thomas Schraivogel, Daniel Kats·Jan 22, 2024SaveLearn