Redundant parameter dependencies in truncated classic and quantum Linear Response and Equation of Motion theory
Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems et al.
Chemical Physics papers — page 81
physics.chem-phBrowse archive
The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
Henrik Kiefer, Cihan Ayaz, Benjamin A. Dalton et al.Sulfur in Hydrothermal Fluids
Gleb S. Pokrovski, Kalin Kouzmanov, Stefansson AndriElectrochemical Thermodynamics, Kinetics, and Hysteresis in Ener-gy Materials: Focusing on the Solid Side
Keyvan MalaiePath-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
Alexander Ibrahim, Pierre-Nicholas RoyA neural network-based four-body potential energy surface for parahydrogen
Alexander Ibrahim, Pierre-Nicholas RoyExcited State Densities from Time-Dependent Density Functional Response Theory
Anna Baranova, Neepa T. MaitraLocalised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
Benedikt O. Birgisson, Marta Gałyńska, Hemanadhan Myneni et al.Deterministic Optimisation of Jastrow Factors
Maria-Andreea Filip, Evelin M. C. Christlmaier, J. Philip Haupt et al.Interplay between ultrafast electronic and librational dynamics in liquid nitrobenzene probed with two-color four-wave mixing
Niranjan Shivaram, Richard Thurston, Ali Belkacem et al.Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics
María Mallo, Susana Gómez-Carrasco, Sandra GómezChemGraph: An Agentic Framework for Computational Chemistry Workflows
Thang D. Pham, Aditya Tanikanti, Murat KeçeliEquation of state of solid parahydrogen using ab initio two-body and three-body interaction potentials
Alexander Ibrahim, Pierre-Nicholas RoyThree-body potential energy surface for parahydrogen
Alexander Ibrahim, Pierre-Nicholas RoyMC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
Matthew R. Hennefarth, Younghwan Kim, Bhavnesh Jangid et al.A mesoscale phase-field model of intergranular liquid lithium corrosion of ferritic/martensitic steels
A. Lhoest, S. Kovacevic, D. Nguyen-Manh et al.The exchange-correlation dipole moment dispersion method
Kyle R Bryenton, Erin R JohnsonPhotocurrent detected 2D spectroscopy via pulse shaper: insights and strategies for optimally untangling the nonlinear response
E. Amarotti, L. Bolzonello, S. -H. Lee et al.Computing Hydrogen Tunneling Splittings with Nuclear-Electronic Orbital Multireference Configuration Interaction
Rachel J. Stein, Christopher L. Malbon, Sharon Hammes-SchifferNon-adiabatically driven quantum interference effects in the ultracold K + KRb Rb + K2 chemical reaction
H. da Silva, B. K. Kendrick, H. Li et al.Fuelprop: Fuel property prediction from ATR-FTIR spectroscopic data
Mohammed Almomtan, Emad Al Ibrahim, Aamir FarooqEquation of State and First Principles Prediction of the Vibrational Matrix Shift of Solid Parahydrogen
Alexander Ibrahim, Lecheng Wang, Tom Halverson et al.Image-based measurements of Tafel slopes in aqueous MV/4-HO-TEMPO Flow Batteries
Stéphane Chevalier, Yui Sasaki, Tsuyoshi MinamiImpact of hydrogen addition, up to 20 % (mol/mol), on the thermodynamic (p, , T) properties of a reference high-calorific natural gas mixture with significant ethane and propane content
Daniel Lozano-Martín, Heinrich Kipphardt, Peyman Khanipour et al.A Simple Iterative Approach for Constant Chemical Potential Simulations at Interfaces
Ademola Soyemi, Khagendra Baral, Tibor Szilvasi