Show
Sort by
-
- Journal Article
- A1
- open access
Sensitivity analysis for ReaxFF reparametrization using the Hilbert-Schmidt independence criterion
-
- Journal Article
- A1
- open access
Extending conceptual density functional theory toward first-order reduced density matrices : an open subsystems viewpoint on the Fukui matrix
-
- Journal Article
- A1
- open access
Quantum free energy profiles for molecular proton transfers
-
- Journal Article
- A1
- open access
DFT-quality adsorption simulations in metal-organic frameworks enabled by machine learning potentials
-
- Journal Article
- A1
- open access
OGRe : optimal grid refinement protocol for accurate free energy surfaces and its application in proton hopping in zeolites and 2D COF stacking
-
- Journal Article
- A1
- open access
Analyzing the behavior of spin phases in external magnetic fields by means of spin-constrained states
-
- Journal Article
- A1
- open access
Modeling electronic response properties with an explicit-electron machine learning potential
-
Q-Force : quantum mechanically augmented molecular force fields
-
Quantifying delocalization and static correlation errors by imposing (spin)population redistributions through constraints on atomic domains
-
- Journal Article
- A1
- open access
Reduced common molecular orbital basis for nonorthogonal configuration interaction
-
- Journal Article
- A1
- open access
Modeling the structural and thermal properties of loaded metal–organic frameworks : an interplay of quantum and anharmonic fluctuations
-
- Journal Article
- A1
- open access
Three-legged tree tensor networks with SU(2) and molecular point group symmetry
-
- Journal Article
- A1
- open access
ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights
-
- Journal Article
- A1
- open access
T3NS : three-legged tree tensor network states
-
- Journal Article
- A1
- open access
Membrane permeability: characteristic times and lengths for oxygen, and a simulation-based test of the inhomogeneous solubility-diffusion model
-
- Journal Article
- A1
- open access
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks
-
- Journal Article
- A1
- open access
Ab initio evaluation of Henry coefficients using importance sampling
-
- Journal Article
- A1
- open access
The importance of cell shape sampling to accurately predict flexibility in metal-organic frameworks
-
- Journal Article
- A1
- open access
The Monomer Electron Density Force Field (MEDFF) : a physically inspired model for noncovalent interactions
-
Position-dependent diffusion tensors in anisotropic media from simulation : oxygen transport in and through membranes
-
- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations
-
- Journal Article
- A1
- open access
Improving the force field description of tyrosine-choline cation-π interactions : QM investigation of phenol-N(Me)₄⁺ interactions
-
- Journal Article
- A1
- open access
A practical guide to density matrix embedding theory in quantum chemistry
-
When is the Fukui function not normalized? : the danger of inconsistent energy interpolation models in density functional theory
-
- Journal Article
- A1
- open access
Minimal basis iterative stockholder : atoms in molecules for force-field development
-
eReaxFF : a pseudoclassical treatment of explicit electrons within reactive force field simulations
-
- Journal Article
- A1
- open access
A comparison of barostats for the mechanical characterization of metal-organic frameworks
-
Variational optimization of the second-order density matrix corresponding to a seniority-zero configuration interaction wave function
-
- Journal Article
- A1
- open access
Tree tensor network state with variable tensor order: an efficient multireference method for strongly correlated systems
-
Nonvariational orbital optimization techniques for the AP1roG wave function
-
How to compute the Fukui matrix and function for systems with (quasi-)degenerate states
-
A new mean-field method suitable for strongly correlated electrons : computationally facile antisymmetric products of nonorthogonal geminals
-
Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics
-
Atomic charges and the electrostatic potential are ill-defined in degenerate ground states
-
Multicenter bonding in ditetracyanoethylene dianion: a simple aromatic picture in terms of three-electron bonds
-
Statistical validation of absolute configuration assignment in vibrational optical activity
-
Performance of DFT methods in momentum space : quantum similarity measures versus moments of momentum
-
Governing parameters of long-range intramolecular S-to-N acyl transfers within (S)-acyl isopeptides
-
- Journal Article
- A1
- open access
Assessment of atomic charge models for gas-phase computations on polypeptides
-
Automated parametrization of AMBER force field terms from vibrational analysis with a focus on functionalizing dinuclear zinc(II) scaffolds
-
Ab initio parametrized force field for the flexible metal-organic framework MIL-53(Al)
-
Efficient calculation of QM/MM frequencies with the mobile block hessian
-
Atomic velocity projection method: a new analysis method for vibrational spectra in terms of internal coordinates for a better understanding of zeolite nanogrowth
-
Normal mode analysis in zeolites: toward an efficient calculation of adsorption entropies
-
The significance of parameters in charge equilibration models
-
Electrostatic potentials from self-consistent Hirshfeld atomic charges
-
Mobile Block Hessian Approach with Adjoined Blocks: An Efficient Approach for the Calculation of Frequencies in Macromolecules
-
Calculating reaction rates with partial Hessians: Validation of the mobile block Hessian approach
-
The gradient curves method : an improved strategy for the derivation of molecular mechanics valence force fields from ab initio data