Fast evaluation of spherical harmonics with sphericartSpherical harmonics provide a smooth, orthogonal, and symmetry-adapted basis to expand functions on a sphere, and they are used routinely in physical and theoretical chemistry as well as in different…Filippo Bigi, Guillaume Fraux, Nicholas J. Browning et al.·Feb 16, 2023SaveLearn
Approximating First Hitting Point Distribution in Milestoning for Rare Event KineticsMilestoning is an efficient method for rare event kinetics calculation using short trajectory parallelization. Mean first passage time (MFPT) is the key kinetic output of Milestoning, whose accuracy…Ru Wang, Hao Wang, Wenjian Liu et al.·Feb 16, 2023SaveLearn
Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large SystemsWe develop an improved stochastic formalism for the Bethe-Salpeter equation, based on an exact separation of the effective-interaction W to two parts, W=(W-vW)+vW where the latter is formally…Nadine C. Bradbury, Tucker Allen, Minh Nguyen et al.·Feb 14, 2023SaveLearn
Studying excited-state-specific perturbation theory on the Thiel setWe explore the performance of a recently-introduced N5-scaling excited-state-specific second order perturbation theory (ESMP2) on the singlet excitations of the Thiel benchmarking set. We find…Rachel Clune, Jacqueline A. R. Shea, Tarini Hardikar et al.·Feb 14, 2023SaveLearn
Core excitations of uranyl in Cs2UO2Cl4 from relativistic embedded damped-response time-dependent density functional theory calculationsX-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and…Wilken Aldair Misael, André Severo Pereira Gomes·Feb 14, 2023SaveLearn
Molecular-Level Understanding of the Ro-vibrational Spectra of N2O in Gaseous, Supercritical and Liquid SF6 and XeThe transition between the gas-, supercritical-, and liquid-phase behaviour is a fascinating topic which still lacks molecular-level understanding. Recent ultrafast two-dimensional infrared…Kai Töpfer, Debasish Koner, Shyamsunder Erramilli et al.·Feb 14, 2023SaveLearn
Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene?In this work we set up a model Hamiltonian to study the excited state quantum dynamics of 1,1-difluoroethylene, a molecule that has equivalent atoms exchanged by a torsional symmetry operation…Sandra Gómez, Nadja Singer, Leticia González et al.·Feb 14, 2023SaveLearn
Statistically Optimal Force Aggregation for Coarse-Graining Molecular DynamicsMachine-learned coarse-grained (CG) models have the potential for simulating large molecular complexes beyond what is possible with atomistic molecular dynamics. However, training accurate CG models…Andreas Krämer, Aleksander P. Durumeric, Nicholas E. Charron et al.·Feb 14, 2023SaveLearn
Bruce-Vincent transference numbers from molecular dynamics simulationsTransference number is a key design parameter for electrolyte materials used in electrochemical energy storage systems. However, the determination of the true transference number from experiments is…Yunqi Shao, Chao Zhang·Feb 14, 2023SaveLearn
An Excited-State-Specific Pseudoprojected Coupled-Cluster TheoryWe present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a…Harrison Tuckman, Eric Neuscamman·Feb 13, 2023SaveLearn
Shadow Energy Functionals and Potentials in Born-Oppenheimer Molecular DynamicsIn Born-Oppenheimer molecular dynamics (BOMD) simulations based on density functional theory (DFT), the potential energy and the interatomic forces are calculated from an electronic ground state…Anders M. N. Niklasson, Christian F. A. Negre·Feb 13, 2023SaveLearn
Exploring new exchange-correlation kernels in the Bethe-Salpeter equation: a study of the asymmetric Hubbard dimerThe Bethe-Salpeter equation (BSE) is the key equation in many-body perturbation theory based on Green's functions to access response properties. Within the GW approximation to the…Roberto Orlando, Pina Romaniello, Pierre-François Loos·Feb 13, 2023SaveLearn
Hydrogels enable negative pressure in water for efficient heat utilization and transferMetastable water in negative pressure can provide giant passive driving pressure up to several megapascals for efficient evaporation-driven flow, however, the practical applications with negative…Yuxi Liu, Zehua Yu, Xiaowei Liu et al.·Feb 13, 2023SaveLearn
Dyadic Green Function Approach to Multichromophoric Forster Resonance Energy Transfer under Electromagnetic Fluctuations near Metallic Thin FilmsThe near-field spectroscopic information is critically important to determine the Forster resonant energy transfer(FRET) rate and the distance dependence in the vicinity of metal surfaces. The high…Changhao Meng, Xin Chen, Zhenghua An·Feb 13, 2023SaveLearn
Calculations of Excited Electronic States by Converging on Saddle Points Using Generalized Mode FollowingVariational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic…Yorick L. A. Schmerwitz, Gianluca Levi, Hannes Jónsson·Feb 12, 2023SaveLearn
Femtosecond Photophysics of Molecular PolaritonsMolecular polaritons are hybrid states of photonic and molecular character that form when molecules strongly interact with light. Strong coupling tunes energy levels and importantly, can modify…Francesca Fassioli, Kyu Hyung Park, Sarah E. Bard et al.·Feb 11, 2023SaveLearn
Effective single mode methodology for strongly coupled multimode molecular-plasmon nanosystemsStrong coupling between molecules and quantized fields has emerged as an effective methodology to engineer molecular properties. New hybrid states are formed when molecules interact with quantized…Marco Romanelli, Rosario R. Riso, Tor S. Haugland et al.·Feb 10, 2023SaveLearn
Model Chemistry Recommendations for Scaled Harmonic Frequency Calculations: A Benchmark StudyDespite the popularity of scaled harmonic frequency calculations in chemistry, sparse benchmarking is available to guide users on appropriate level of theory and basis set choices (model chemistry).…Juan C. Zapata Trujillo, Laura K. McKemmish·Feb 9, 2023SaveLearn
Coarse Grained modeling of Zeolitic Imidazolate Framework-8 using MARTINI Force FieldsIn this contribution, the well-known MARTINI particle-based coarse graining approach is tested for its ability to model the ZIF-8 metal-organic framework. Its capability to describe structure,…Cecilia M. S. Alvares, Guillaume Maurin, Rocio Semino·Feb 8, 2023SaveLearn
Interfacial-Water-Modulated Photoluminescence of Single-Layer WS2 on MicaBecause of their bandgap tunability and strong light-matter interactions, two-dimensional (2D) semiconductors are considered promising candidates for next-generation optoelectronic devices. However,…Yanghee Kim, Haneul Kang, Myongin Song et al.·Feb 8, 2023SaveLearn
Thermodynamic coupling of reactions via few-molecule vibrational polaritonsInteraction between light and molecular vibrations leads to hybrid light-matter states called vibrational polaritons. Even though many intriguing phenomena have been predicted for single-molecule…Arghadip Koner, Matthew Du, Sindhana Pannir-Sivajothi et al.·Feb 8, 2023SaveLearn
VIBFREQ1295: A New Database for Vibrational Frequency CalculationsHigh-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and…Juan C. Zapata Trujillo, Laura K. McKemmish·Feb 8, 2023SaveLearn
Recent advances in the Self-Referencing Embedding Strings (SELFIES) libraryString-based molecular representations play a crucial role in cheminformatics applications, and with the growing success of deep learning in chemistry, have been readily adopted into machine learning…Alston Lo, Robert Pollice, AkshatKumar Nigam et al.·Feb 7, 2023SaveLearn
Polynomial propagators for classical molecular dynamicsClassical molecular dynamics simulation is performed mostly using the established velocity Verlet integrator or other symplectic propagation schemes. In this work, an alternative formulation of…Ivan Kondov·Feb 7, 2023SaveLearn
Score function for the optimization of the performance of forward fill/flush differential flow modulation for comprehensive two-dimensional gas chromatographyModulation is the key element of the comprehensive two-dimensional gas chromatography separation. Forward fill/flush flow modulation is cost effective, robust and suitable for analysis of a wide…Aleksandra Lelevic, Christophe Geantet, Chantal Lorentz et al.·Feb 7, 2023SaveLearn