| GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions |
175 |
| OpenMolcas: From Source Code to Insight |
90 |
| OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules |
86 |
| PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges |
60 |
| Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations |
51 |
| A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks |
48 |
| CHARMM-GUI Membrane Builder for Complex Biological Membrane Simulations with Glycolipids and Lipoglycans |
43 |
| Tinker 8: Software Tools for Molecular Design |
43 |
| SchNetPack: A Deep Learning Toolbox For Atomistic Systems |
42 |
| Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane |
42 |
| New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States |
38 |
| The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and omega B97M-V Approaches |
35 |
| Transferability in Machine Learning for Electronic Structure via the Molecular Orbital Basis |
33 |
| Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials |
28 |
| How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values |
28 |
| Simple Models for Difficult Electronic Excitations |
28 |
| Accurate Lattice Energies for Molecular Crystals from Experimental Crystal Structures |
28 |
| Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations |
27 |
| Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions |
27 |
| Reference Energies for Double Excitations |
27 |
| AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids |
26 |
| PSI4NUMPY: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development |
25 |
| Escaping Atom Types in Force Fields Using Direct Chemical Perception |
25 |
| Pitfalls of the Martini Model |
25 |
| Avoiding False Positive Conclusions in Molecular Simulation: The Importance of Replicas |
24 |
| Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs |
24 |
| Fundamental Gaps of Condensed-Phase Organic Semiconductors from Single-Molecule Calculations using Polarization-Consistent Optimally Tuned Screened Range-Separated Hybrid Functionals |
22 |
| Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models |
22 |
| Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of A beta(16-22) Dimer |
22 |
| Regularized Orbital-Optimized Second-Order Moller-Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers |
22 |
| Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach |
21 |
| Fast and Accurate Uncertainty Estimation in Chemical Machine Learning |
21 |
| Benchmarking Excited-State Calculations Using Exciton Properties |
21 |
| Parallel Multistream Training of High-Dimensional Neural Network Potentials |
21 |
| Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods |
20 |
| On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal-Containing Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules |
20 |
| Generalized Unitary Coupled Cluster Wave functions for Quantum Computation |
20 |
| Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages |
20 |
| Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks |
20 |
| On the Applicability of Force Fields To Study the Aggregation of Amyloidogenic Peptides Using Molecular Dynamics Simulations |
20 |
| Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net Charges |
19 |
| Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids |
19 |
| Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions |
19 |
| Predicting Activity Cliffs with Free-Energy Perturbation |
18 |
| Qubit Coupled Cluster Method: A Systematic Approach to Quantum Chemistry on a Quantum Computer |
18 |
| Improving the Performance of the Amber RNA Force Field by Tuning the Hydrogen-Bonding Interactions |
18 |
| Halogen Bonding Interactions: Revised Benchmarks and a New Assessment of Exchange vs Dispersion |
18 |
| Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics |
18 |
| Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies |
17 |
| First-Principles Modeling of Polaron Formation in TiO2 Polymorphs |
17 |
