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Chemical Physics papers — page 200

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Correcting models with long-range electron interaction using generalized cusp conditions
Sources of energy errors resulting from the replacement of the physical Coulomb interaction by its long-range erfc(μ r)/r approximation are explored. It is demonstrated that the results…
Andreas Savin, Jacek KarwowskiJan 28, 2023
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Entanglement Coupled Cluster Theory: Exact Spin-Adaptation
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a…
Sarai Dery Folkestad, Bendik Støa Sannes, Henrik KochJan 28, 2023
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QD3SET-1: A Database with Quantum Dissipative Dynamics Data Sets
Simulations of the dynamics of dissipative quantum systems utilize many methods such as physics-based quantum, semiclassical, and quantum-classical as well as machine learning-based approximations,…
Arif Ullah, Luis E. Herrera Rodriguez, Pavlo O. Dral et al.Jan 28, 2023
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Excited states, symmetry breaking, and unphysical solutions in state-specific CASSCF theory
State-specific electronic structure theory provides a route towards balanced excited-state wave functions by exploiting higher-energy stationary points of the electronic energy. Multiconfigurational…
Antoine Marie, Hugh G. A. BurtonJan 27, 2023
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The S-diagnostic -- an a posteriori error assessment for single-reference coupled-cluster methods
We propose a novel a posteriori error assessment for the single-reference coupled-cluster (SRCC) method called the S-diagnostic. We provide a derivation of the S-diagnostic that is rooted in the…
Fabian M. Faulstich, Håkon E. Kristiansen, Mihaly A. Csirik et al.Jan 26, 2023
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Representation and Conservation of Angular Momentum in the Born-Oppenheimer Theory of Polyatomic Molecules
This paper concerns the representation of angular momentum operators in the Born-Oppenheimer theory of polyatomic molecules and the various forms of the associated conservation laws. Topics addressed…
Robert Littlejohn, Jonathan Rawlinson, Joseph SubotnikJan 26, 2023
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Nonequilibrium Optimal Reaction Coordinates for Diffusion
Complex multidimensional stochastic dynamics can be approximately described as diffusion along reaction coordinates (RCs). If the RCs are optimally selected, the diffusive model allows one to compute…
Sergei V. KrivovJan 26, 2023
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Pyrolytic elimination of ethylene from ethoxyquinolines and ethoxyisoquinolines: A computational study
This work reports thermodynamics and kinetics of unimolecular thermal decomposition of some ethoxyquinolines and ethoxyisoquinolines (1-ethoxyisoquinoline (1-EisoQ), 2- ethoxyquinoline (2-EQ),…
Mohamed A. M. Mahmoud, Mohamed A. Abdel-Rahman, Mohamed F. ShiblJan 25, 2023
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Convergence of Mller-Plesset perturbation theory for excited reference states
Excited states in molecules can be difficult to investigate and generally require methods that are either computationally expensive or are not universally accurate. Recent research has focused on…
Diana-Gabriela Oprea, Hugh G. A. BurtonJan 25, 2023
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The importance of tight f basis functions for heavy p-block oxides and halides: a parallel with tight d functions in the second row
It is well-known that both wavefunction ab initio and DFT calculations on second-row compounds exhibit anomalously slow basis set convergence unless the basis sets are augmented with additional…
Nisha Mehta, Jan M. L. MartinJan 24, 2023
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Accurate Energy Barriers for Catalytic Reaction Pathways: An Automatic Training Protocol for Machine Learning Force Fields
In this study, we introduce a training protocol for developing machine learning force fields (MLFFs), capable of accurately determining energy barriers in catalytic reaction pathways. The protocol is…
Lars Schaaf, Edvin Fako, Sandip De et al.Jan 24, 2023
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Predissociation dynamics of negative ion resonances of H2 near 12 eV and 14.5 eV using velocity slice imaging technique
Dissociative electron attachment (DEA) is an important tool for investigating negative ion resonances. We have studied the negative ion resonances of H2 at 10 eV and 14 eV using the improved velocity…
Akshay Kumar, Suvasis Swain, Jankee Upadhyay et al.Jan 24, 2023
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A review on laser-induced crystallization from solution
Crystallization is abound in nature and industrial practice. A plethora of indispensable products ranging from agrochemicals and pharmaceuticals to battery materials, are produced in crystalline form…
Vikram Korede, Nagaraj Nagalingam, Frederico Marques et al.Jan 23, 2023
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Effect of solvation shell structure on thermopower of liquid redox pairs
Recent advancements in thermogalvanic batteries offer a promising route to efficient harvesting of low-grade heat with temperatures below 100 C. The thermogalvanic temperature coefficient…
Yuchi Chen, Qiangqiang Huang, Te-Huan Liu et al.Jan 23, 2023
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Spatial Decay and Limits of Quantum Solute-Solvent Interactions
Molecular excitations in the liquid-phase environment are renormalized by the surrounding solvent molecules. Herein, we employ the GW approximation to investigate the solvation effects on the…
Guorong Weng, Amanda Pang, Vojtech VlcekJan 22, 2023
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A 'moment-conserving' reformulation of GW theory
We show how to construct an effective Hamiltonian whose dimension scales linearly with system size, and whose eigenvalues systematically approximate the excitation energies of GW theory. This is…
Charles J. C. Scott, Oliver J. Backhouse, George H. BoothJan 22, 2023
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Force-Field-Enhanced Neural Network Interactions: from Local Equivariant Embedding to Atom-in-Molecule properties and long-range effects
We introduce FENNIX (Force-Field-Enhanced Neural Network InteraXions), a hybrid approach between machine-learning and force-fields. We leverage state-of-the-art equivariant neural networks to predict…
Thomas Plé, Louis Lagardère, Jean-Philip PiquemalJan 20, 2023
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Quasi-classical simulations of resonance Raman spectra based on path integral linearization
Based on a linearization approximation coupled with path integral formalism, we propose a method derived from the propagation of quasi-classical trajectories to simulate resonance Raman spectra. This…
Hugo Bessone, Rodolphe Vuilleumier, Riccardo SpeziaJan 20, 2023
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Coordination and thermodynamic properties of aqueous protactinium(V) by first-principle calculations
Protactinium (Z = 91) is a very rare actinide with peculiar physico-chemical properties. Indeed, although one may naively think that it behaves similarly to either thorium or uranium by its…
Hanna Oher, Jeremy Delafoulhouze, Eric Renault et al.Jan 20, 2023
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Large barrier behaviour of the rate constant from the diffusion equation
Many processes in chemistry, physics, and biology depend on thermally activated events in which the system changes its state by surmounting an activation barrier. Examples range from chemical…
Pierpaolo Pravatto, Barbara Fresch, Giorgio J. MoroJan 18, 2023
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A theory of chemical Reactions in biomolecules in solution: generalized Langevin mode analysis (GLMA)
The generalized Langevin mode analysis (GLMA) is applied to chemical reactions in biomolecules in solution. The theory sees a chemical reaction in solution as a barrier crossing process, similar to…
Fumio HirataJan 18, 2023
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Dielectric Saturation in Water from a Long Range Machine Learning Model
Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields.…
Harender S. Dhattarwal, Ang Gao, Richard C. RemsingJan 17, 2023
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Label-free detection of miRNAs: role of probe design and bioassay configuration in Surface Enhanced Raman Scattering based biosensors
Accurate design of labelled oligo probes for the detection of miRNA biomarkers by Surface Enhanced Raman Scattering (SERS) may improve the exploitation of the plasmonic enhancement. This work, thus,…
Chiara Novara, Daniel Montesi, Sofia Bertone et al.Jan 17, 2023
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Elastic scattering of electrons by water: an ab initio study
In this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates.…
Francesca Triggiani, Tommaso Morresi, Simone Taioli et al.Jan 17, 2023
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Chemical treatments of Monolayer Transition Metal Dichalcogenides and Their Prospect in Optoelectronic Applications
The interest in obtaining high-quality monolayer transition metal dichalcogenides (TMDs) for optoelectronic device applications has been growing dramatically. However, the prevalence of defects and…
Zhaojun Li, Hope Bretscher, Akshay RaoJan 17, 2023
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