Usefulness of Higher Order of System-Size Correction for Diffusion Coefficients of Macromolecules: A Molecular Dynamics Study
Tomoya Iwashita, Masaaki Nagao, Akira Yoshimori et al.
Chemical Physics papers — page 231
physics.chem-phBrowse archive
A simple improved low temperature correction for the hierarchical equations of motion
Thomas P FayRo-vibrational energy and thermodynamic properties of molecules subjected to Deng-Fan potential through an improved approximation
Debraj Nath, Amlan K. RoyWhat is the number of electrons in a spatial domain?
Anthony Scemama, Andreas SavinThree Lagrangians for the complete-active space coupled-cluster method
Simen KvaalA self-consistent systematic optimization of range-separated hybrid functionals from first principles
Abhisek Ghosal, Amlan K. RoyElectron-Affinity Time-Dependent Density Functional Theory: Formalism and Applications to Core-Excited States
Kevin Carter-Fenk, Leonardo A. Cunha, Juan E. Arias-Martinez et al.Quasiparticle Self-Consistent GW-Bethe-Salpeter equation calculations for large chromophoric systems
Arno Förster, Lucas VisscherSpecific versus Nonspecific Solvent Interactions of a Biomolecule in Water
Lanhai He, Lukáš Tomaník, Sebastian Malerz et al.Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations
Oliver T. Unke, Martin Stöhr, Stefan Ganscha et al.Integrated, stretched, and adiabatic solid effects
Yifan Quan, Jakob Steiner, Yifu Ouyang et al.Electronic excited states in extreme limits via ensemble density functionals
Tim Gould, Derk P. Kooi, Paola Gori-Giorgi et al.Cholesky decomposition of two-electron integrals in quantum-chemical calculations with perturbative or finite magnetic fields using gauge-including atomic orbitals
Jürgen Gauss, Simon Blaschke, Sophia Burger et al.Beating signals in CdSe quantum dots measured by low-temperature 2D spectroscopy
Zhengjun Wang, Albin Hedse, Edoardo Amarotti et al.Probe Beam Dichroism and Birefringence in Stumulated Raman Scattering of Biologically Relevant Polyatomic Molecules
Bogdan V. Semak, Yaroslav M. Beltukov, Oleg S. VasyutinskiiEffects of compressibility and wetting on the liquid-vapor transition in a confined fluid
Frédéric CaupinBethe Salpeter Equation Spectra for Very Large Systems
Nadine Bradbury, Minh Nguyen, Justin R Caram et al.Sample size dependence of tagged molecule dynamics in steady-state networks with bimolecular reactions: Cycle times of a light-driven pump
Daniele Asnicar, Emanuele Penocchio, Diego FrezzatoExact Factorization Adventures: A Promising Approach for Non-bound States
Evaristo Villaseco Arribas, Federica Agostini, Neepa T. MaitraCorrelated driving-and-dissipation equation for non-Condon spectroscopy with the Herzberg-Teller vibronic coupling
Jie Fang, Zi-Hao Chen, Yao Wang et al.Data-driven approach for benchmarking DFTB-approximate excited state methods
Andrés I. Bertoni, Cristián G. SánchezpH-jumps in a Protic Ionic Liquid Proceed by Vehicular Proton Transport
Sourav Maiti, Sunayana Mitra, Clinton A. Johnson et al.Nonadiabatic ab initio molecular dynamics including spin-orbit coupling and laser fields
Philipp Marquetand, Martin Richter, Jesús González-Vázquez et al.Correction of Residual Errors in Configuration Interaction Electronic Structure Calculations
Jerry L. WhittenImproved decision making with similarity based machine learning: Applications in chemistry
Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld