SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher et al.
Chemical Physics papers — page 148
physics.chem-phBrowse archive
Rotational-state-selected Carbon Astrochemistry
Jutta ToscanoExtended Donnan model for ion partitioning in charged nanopores
R. Wang, M. Elimelech, P. M. BiesheuvelTowards Large-Scale AFQMC Calculations: Large Time Step Auxiliary-Field Quantum Monte Carlo
Zoran Sukurma, Martin Schlipf, Moritz Humer et al.Triplet Rydberg states of aluminum monofluoride
N. Walter, M. Doppelbauer, S. Schaller et al.Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials
Zachary A. H. Goodwin, Malia B. Wenny, Julia H. Yang et al.A Simple and Accurate Method for Computing Optimized Effective Potentials for Exact Exchange Energy
Hideaki TakahashiSpin-Dependent Stereochemistry: A Non-adiabatic Quantum Dynamics Case Study of S + H2 -> SH + H Reaction
Xuezhi Bian, Joseph SubotnikAngular Momentum Transfer between a Molecular System and a Continuous Circularly Polarized Light Field under the Born-Oppenheimer Framework
Xuezhi Bian, Joseph SubotnikHydrogen uptake kinetics of cathodic polarized metals in aqueous electrolytes
L. Cupertino-Malheiros, M. Duportal, T. Hageman et al.Unexpected hydrogen dissociation in thymine: predictions from a novel coupled cluster theory
Eirik F. Kjønstad, O. Jonathan Fajen, Alexander C. Paul et al.RISMiCal: A software package to perform fast RISM/3D-RISM calculations
Yutaka Maruyama, Nori YoshidaTheoretical Prediction of Low-Energy Experimental Photoelectron Spectra of AlnNi- Clusters (n=1-13)
Paulo H. AcioliCoupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
Eirik F. Kjønstad, Sara Angelico, Henrik KochAtomic scale insights into NaCl nucleation in nanoconfined environments
Ruiyu Wang, Pratyush TiwarySimulating Molecular Single Vibronic Level Fluorescence Spectra with ab initio Hagedorn Wavepacket Dynamics
Zhan Tong Zhang, Jiří J. L. VaníčekSingle vibronic level fluorescence spectra from Hagedorn wavepacket dynamics
Zhan Tong Zhang, Jiří J. L. VaníčekSelected non-orthogonal configuration interaction with compressed single and double excitations
Chong Sun, Fei Gao, Gustavo E. ScuseriaInverse optically-induced ring currents in ring-shaped molecules
Krishna Reddy Nandipati, Sudip Sasmal, Oriol VendrellChallenges with relativistic GW calculations in solids and molecules
Gaurav Harsha, Vibin Abraham, Dominika ZgidTwo-colour photon correlations probe coherent vibronic contributions to electronic excitation transport under incoherent illumination
Charlie Nation, Valentina Notararigo, Hallmann Oskar Gestsson et al.DFT and Model Hamiltonian Study of Optoelectronic Properties of Some Low-Symmetry Graphene Quantum Dots
Samayita Das, Alok ShuklaAssessing the Extrapolation Capability of Template-Free Retrosynthesis Models
Shuan Chen, Yousung JungAb initio computation of Auger decay in heavy metals: zinc about it
Anthuan Ferino-Pérez, Thomas-C. JagauGenerating candidates in global optimization algorithms using complementary energy landscapes
Andreas Møller Slavensky, Mads-Peter V. Christensen, Bjørk Hammer