Ultrafast dynamics of CN radical reactions with chloroform solvent under vibrational strong coupling
Ashley P. Fidler, Liying Chen, Alexander M. McKillop et al.
Chemical Physics papers — page 180
physics.chem-phBrowse archive
A nonlocal and nonlinear implicit electrolyte model for plane wave density functional theory
S M Rezwanul Islam, Foroogh Khezeli, Stefan Ringe et al.Excited-state normal-modes analysis: the case of porphyrins
Pavel Rukin, Deborah Prezzi, Carlo Andrea RozziAccelerating Analytic-Continuation GW Calculations with a Laplace Transformation and Natural Auxiliary Functions
Johannes Tölle, Niklas Niemeyer, Johannes NeugebauerEfficient Estimation of Transition Rates as Functions of pH
Luca Donati, Marcus WeberHORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules
Kevin Issler, Roland Mitrić, Jens PetersenThe Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
Vincent Graves, Christoph Sünderhauf, Nick S. Blunt et al.Ultra-high temperature Soret effect in a silicate melt: SiO2 migration to cold side
Yuma Nishida, Masahiro Shimizu, Tatsuya Okuno et al.Learning Together: Towards foundational models for machine learning interatomic potentials with meta-learning
Alice E. A. Allen, Nicholas Lubbers, Sakib Matin et al.Impact of noise on inverse design: The case of NMR spectra matching
Dominik Lemm, Guido Falk von Rudorff, O. Anatole von LilienfeldAnalytical solutions of the Arrhenius-Semenov problem for constant volume burn
Galen T. CravenA new expansion of the Coulomb potential and linear rij terms
Richard HabrovskyMonitoring Electron Spin Fluctuations with Paramagnetic Relaxation Enhancement
Daniel Jardon Alvarez, Tahel Malka, Johan van Tol et al.Dynamic Nuclear Polarization in Battery Materials
Shira Haber, Michal LeskesSub-Doppler optical-optical double-resonance spectroscopy using a cavity-enhanced frequency comb probe
Vinicius Silva de Oliveira, Isak Silander, Lucile Rutkowski et al.Molecular Simulation for Atmospheric Reaction Exploration and Discovery: Non-Equilibrium Dynamics, Roaming and Glycolaldehyde Formation Following Photo-Induced Decomposition of syn-Acetaldehyde Oxide
Meenu Upadhyay, Kai Töpfer, Markus MeuwlyStrong coupling and the C=O vibrational bond
William Leslie BarnesPUFFIN: A Path-Unifying Feed-Forward Interfaced Network for Vapor Pressure Prediction
Vinicius Viena Santana, Carine Menezes Rebello, Luana P. Queiroz et al.Regularized and Opposite spin-scaled functionals from Mller-Plesset adiabatic connection -- higher accuracy at lower cost
Kimberly J. Daas, Derk P. Kooi, Nina C. Peters et al.Insight on Gaussian basis set truncation errors in weak to intermediate magnetic fields with an approximate Hamiltonian
Hugo Åström, Susi LehtolaVery accurate time propagation of coupled Schr\"odinger equations for femto- and attosecond physics and chemistry, with C++ source code
Janek KozickiAn efficient approach to include transport effects in thin coating layers in electrochemo-mechanical models for all-solid-state batteries
Stephan Sinzig, Christoph P. Schmidt, Wolfgang A. WallTransient spectroscopy from time-dependent electronic-structure theory without multipole expansions
Einar Aurbakken, Benedicte Sverdrup Ofstad, Håkon Emil Kristiansen et al.Smooth Particle Mesh Ewald-integrated stochastic Lanczos Many-body Dispersion algorithm
Pier P. Poier, Louis Lagardère, Jean-Philip PiquemalElectric Polarization from Many-Body Neural Network Ansatz
Xiang Li, Yubing Qian, Ji Chen