Poisson-Boltzmann based machine learning (PBML) model for electrostatic analysisElectrostatics is of paramount importance to chemistry, physics, biology, and medicine. The Poisson-Boltzmann (PB) theory is a primary model for electrostatic analysis. However, it is highly…Jiahui Chen, Yongjia Xu, Xin Yang et al.·Nov 29, 2023SaveLearn
Opposite effects of the rotational and translational energy on the rates of ion-molecule reactions near 0\,K: the D2++NH3 and D2++ND3 reactionsThe ion-molecule reactions D2++NH3 and D2++ND3 are studied at low collision energies (Ecoll from zero to kB· 50\,K), with…Raphaël Hahn, David Schlander, Valentina Zhelyazkova et al.·Nov 29, 2023SaveLearn
Benchmark Computations of Nearly Degenerate Singlet and Triplet states of N-heterocyclic Chromophores : I. Wavefunction-based MethodsIn this paper we investigate the role of electron correlation in predicting the S1-S0 and T1-S0 excitation energies and hence, the singlet-triplet gap (ST) in a set of…Shamik Chanda, Sangita Sen·Nov 29, 2023SaveLearn
Near infrared emission bands of solid NitrogenNew results on the study of radiation effects in solid nitrogen and N2-doped Ne matrix are presented with a focus on the so-called γ-line origin. The irradiation was carried out in dc…E. V. Savchenko, I. V. Khyzhniy, S. A. Uyutnov et al.·Nov 29, 2023SaveLearn
Using Monte Carlo simulations to predict the distribution of properties in an ensemble of fluctuating ratchetsWe demonstrate the use of Metropolis Monte Carlo simulations and a two-state fluctuating ratchet model to predict the distribution of microscopic properties in a sample of Brownian motors. Our scheme…Rupsha Mukherjee, Kaustubh Rane·Nov 29, 2023SaveLearn
Numerical Accuracy Matters: Applications of Machine Learned Potential Energy SurfacesThe role of numerical accuracy in training and evaluating neural network-based potential energy surfaces is examined for different experimental observables. For observables that require third- and…Silvan Käser, Markus Meuwly·Nov 29, 2023SaveLearn
Total Angular Momentum Conservation in Ehrenfest Dynamics with a Truncated Basis of Adiabatic StatesWe show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously proposed effective…Zhen Tao, Xuezhi Bian, Yanze Wu et al.·Nov 28, 2023SaveLearn
Linear and Angular Momentum Conservation in Surface Hopping MethodsWe demonstrate that, for systems with spin-orbit coupling and an odd number of electrons, the standard fewest switches surface hopping (FSSH) algorithm does not conserve the total linear or angular…Yanze Wu, Jonathan Rawlinson, Robert G. Littlejohn et al.·Nov 28, 2023SaveLearn
Accelerated lignocellulosic molecule adsorption structure determinationHere, we present a study combining Bayesian optimisation structural inference with the machine learning interatomic potential NequIP to accelerate and enable the study of the adsorption of the…Joakim S. Jestilä, Nian Wu, Fabio Priante et al.·Nov 28, 2023SaveLearn
π-π Interaction-facilitated formation of interwoven trimeric cage-catenanes with topological chiralityCatenanes as interlocked molecules with a nonplanar graph have gained increasing attention for their unique features such as topological chirality. To date, the majority of research in this field has…Lihua Chen, Zhenghong Chen, Weihao Wang et al.·Nov 28, 2023SaveLearn
Learning Markovian Dynamics with Spectral MapsThe long-time behavior of many complex molecular systems is often governed by slow relaxation dynamics that can be described by a few reaction coordinates referred to as collective variables (CVs).…Jakub Rydzewski, Tuğçe Gökdemir·Nov 28, 2023SaveLearn
Pathway selectivity in time-resolved spectroscopy using two-photon coincidence counting with quantum entangled photonsUltrafast optical spectroscopy is a powerful technique for studying the dynamic processes of molecular systems in condensed phases. However, in molecular systems containing many dye molecules, the…Yuta Fujihashi, Akihito Ishizaki, Ryosuke Shimizu·Nov 28, 2023SaveLearn
Swallowing the Bitter Pill: Simplified Scalable Conformer GenerationWe present a novel way to predict molecular conformers through a simple formulation that sidesteps many of the heuristics of prior works and achieves state of the art results by using the advantages…Yuyang Wang, Ahmed A. Elhag, Navdeep Jaitly et al.·Nov 27, 2023SaveLearn
The approximate Coupled-Cluster methods CC2 and CC3 in a finite magnetic fieldIn this paper, we report on the implementation of CC2 and CC3 in the context of molecules in finite magnetic fields. The methods are applied to the investigation of atoms and molecules through…Marios-Petros Kitsaras, Laura Grazioli, Stella Stopkowicz·Nov 26, 2023SaveLearn
Fast calculation of retarded potentials in multi-domain TDDFTA formulation for the efficient calculation of the electromagnetic retarded potential generated by time-dependent electron density in the context of real-time time dependent density functional theory…Matan Shapira, Vitaliy Lomakin, Amir Boag et al.·Nov 26, 2023SaveLearn
Unified construction of relativistic HamiltoniansIt is shown that four-component (4C), quasi-four-component (Q4C), and exact two-component (X2C) relativistic Hartree-Fock (HF) equations can be implemented in an unified manner, by making use of the…Wenjian Liu·Nov 26, 2023SaveLearn
Efficient interpolation of molecular properties across chemical compound space with low-dimensional descriptorsWe demonstrate accurate data-starved models of molecular properties for interpolation in chemical compound spaces with low-dimensional descriptors. Our starting point is based on three-dimensional,…Yun-Wen Mao, Roman V. Krems·Nov 26, 2023SaveLearn
Few-femtosecond electronic and structural rearrangements of CH4+ driven by the Jahn-Teller effectThe Jahn-Teller effect (JTE) is central to the understanding of the physical and chemical properties of a broad variety of molecules and materials. Whereas the manifestations of the JTE on stationary…Kristina S. Zinchenko, Fernando Ardana-Lamas, Valentina Utrio Lanfaloni et al.·Nov 23, 2023SaveLearn
Many-body theory calculations of positronic-bonded molecular dianionsThe energetic stability of positron di-anion systems [A-;e+;A-] is studied via many-body theory, where A- includes H-, F-, Cl- and the molecular anions (CN)- and…J. P. Cassidy, J. Hofierka, B. Cunningham et al.·Nov 23, 2023SaveLearn
Deep Learning as a Method for Inversion of NMR SignalsThe concept of deep learning is employed for the inversion of NMR signals and it is shown that NMR signal inversion can be considered as an image-to-image regression problem, which can be treated…Julian B. B. Beckmann, Mick D. Mantle, Andrew J. Sederman et al.·Nov 22, 2023SaveLearn
Floquet Engineering of a Diatomic Molecule Through a Bichromatic Radiation FieldWe report on a theoretical study of a Cs2 molecule illuminated by two lasers and show how it can result in novel quantum dynamics. We reveal that these interactions facilitate the bypass of the…Edgar Barriga, Luis E. F. Foa Torres, Carlos Cárdenas·Nov 22, 2023SaveLearn
Aufbau Suppressed Coupled Cluster Theory for Electronically Excited StatesWe introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a…Harrison Tuckman, Eric Neuscamman·Nov 22, 2023SaveLearn
Boosting ensemble refinement with transferable force field corrections: synergistic optimization for molecular simulationsA novel method combining the ensemble refinement by maximum entropy principle and the force field fitting approach is presented. Its formulation allows to continuously interpolate in between these…Ivan Gilardoni, Thorben Fröhlking, Giovanni Bussi·Nov 22, 2023SaveLearn
Orbital-Free Density Functional Theory with Continuous Normalizing FlowsOrbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the…Alexandre de Camargo, Ricky T. Q. Chen, Rodrigo A. Vargas-Hernández·Nov 22, 2023SaveLearn
Non-Hermitian molecular dynamics simulations of exciton-polaritons in lossy cavitiesThe observation that materials can change their properties when placed inside or near an optical resonator, has sparked a fervid interest in understanding the effects of strong light-matter coupling…Ilia Sokolovskii, Gerrit Groenhof·Nov 22, 2023SaveLearn