| Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms-in-Molecules Descriptors, Binding Energies, and Energy Components of Symmetry-Adapted Perturbation Theory |
43 |
| More bang for your buck: Improved use of GPU nodes for GROMACS 2018 |
36 |
| NBO 7.0: New Vistas in Localized and Delocalized Chemical Bonding Theory |
24 |
| Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations |
24 |
| Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory |
21 |
| Nine questions on energy decomposition analysis |
21 |
| Molecular Enhanced Sampling with Autoencoders: On-The-Fly Collective Variable Discovery and Accelerated Free Energy Landscape Exploration |
21 |
| BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations |
21 |
| sigma-holes and -holes: Similarities and differences |
20 |
| Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks |
18 |
| Polarizable force field for RNA based on the classical drude oscillator |
18 |
| Efficient calculations of a large number of highly excited states for multiconfigurational wavefunctions |
15 |
| Two faces of triel bonds in boron trihalide complexes |
15 |
| Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package |
15 |
| Achieving band convergence by tuning the bonding ionicity in n-type Mg3Sb2 |
15 |
| GenIce: Hydrogen-Disordered Ice Generator |
14 |
| AUTOCAS: A Program for Fully Automated Multiconfigurational Calculations |
14 |
| Bond paths between distant atoms do not necessarily indicate dominant interactions |
14 |
| Hydride-Triel Bonds |
13 |
| Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations |
12 |
| Scaling molecular dynamics beyond 000 processor cores for large-scale biophysical simulations |
11 |
| Parallelization of CPPTRAJ Enables Large Scale Analysis of Molecular Dynamics Trajectory Data |
11 |
| Single-sequence-based prediction of protein secondary structures and solvent accessibility by deep whole-sequence learning |
11 |
| SERENITY: A Subsystem Quantum Chemistry Program |
10 |
| Prediction of the interaction of metallic moieties with proteins: An update for protein-ligand docking techniques |
10 |
| PyFrag 2019-Automating the Exploration and Analysis of Reaction Mechanisms |
10 |
| Pytim: A Python Package for the Interfacial Analysis of Molecular Simulations |
10 |
| RPA(D) and HRPA(D): Two new models for calculations of NMR indirect nuclear spin-spin coupling constants |
10 |
| ACCDB: A collection of chemistry databases for broad computational purposes |
10 |
| Prediction of seebeck coefficient for compounds without restriction to fixed stoichiometry: A machine learning approach |
10 |
| Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond |
9 |
| CHARMM-GUI Nanodisc Builder for modeling and simulation of various nanodisc systems |
9 |
| TGMin: An efficient global minimum searching program for free and surface-supported clusters |
9 |
| Molecular Understanding of the Adhesive Interactions between Silica Surface and Epoxy Resin: Effects of Interfacial Water |
9 |
| OSPREY 3.0: Open-source protein redesign for you, with powerful new features |
9 |
| CRYSPLOT: A new tool to visualize physical and chemical properties of molecules, polymers, surfaces, and crystalline solids |
9 |
| Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? |
9 |
| tsscds2018: A Code for Automated Discovery of Chemical Reaction Mechanisms and Solving the Kinetics |
9 |
| Efficient calculation of open quantum system dynamics and time-resolved spectroscopy with distributed memory HEOM (DM-HEOM) |
9 |
| Predicting lysine-malonylation sites of proteins using sequence and predicted structural features |
9 |
| Generalized Prediction of Enthalpies of Formation Using DLPNO-CCSD(T) Ab Initio Calculations for Molecules Containing the Elements H, C, N, O, F, S, Cl, Br |
9 |
| Noncovalent Complexes of the Noble-Gas Atoms: Analyzing the Transition from Physical to Chemical Interactions |
8 |
| Characterization of chalcogen bonding interactions via an in-depth conceptual quantum chemical analysis |
8 |
| TopP-S: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility |
8 |
| PPI-Detect: A Support Vector Machine Model for Sequence-Based Prediction of Protein-Protein Interactions |
8 |
| Automated reaction path searches for spin-forbidden reactions |
8 |
| Thiophenols, Promising Scavengers of Peroxyl Radicals: Mechanisms and kinetics |
8 |
| Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory |
8 |
| Rapid estimation of activation energy in heterogeneous catalytic reactions via machine learning |
8 |
| MDockPeP: An ab-initio protein-peptide docking server |
8 |
