| Software update: the ORCA program system, version 4.0 |
592 |
| Quantum-mechanical condensed matter simulations with CRYSTAL |
245 |
| PYSCF: the Python-based simulations of chemistry framework |
143 |
| Energy decomposition analysis |
57 |
| Nonadiabatic dynamics: The SHARC approach |
41 |
| The COSMO and COSMO-RS solvation models |
32 |
| Hydrogen-rich superconductors at high pressures |
31 |
| Explicitly correlated local coupled-cluster methods using pair natural orbitals |
30 |
| BAGEL: Brilliantly Advanced General Electronic-structure Library |
28 |
| Water models for biomolecular simulations |
28 |
| The rise of two-dimensional van der Waals ferroelectrics |
27 |
| The GW approximation: content, successes and limitations |
25 |
| Methods for exploring reaction space in molecular systems |
25 |
| Local hybrid functionals: Theory, implementation, and performance of an emerging new tool in quantum chemistry and beyond |
25 |
| Gas sensing and capturing based on two-dimensional layered materials: Overview from theoretical perspective |
23 |
| Biomolecular simulations: From dynamics and mechanisms to computational assays of biological activity |
23 |
| Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method |
21 |
| Different flavors of nonadiabatic molecular dynamics |
17 |
| Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems |
16 |
| Hyperconjugation |
16 |
| The DFT/MRCI method |
15 |
| Microkinetic modeling in homogeneous catalysis |
15 |
| LASP: Fast global potential energy surface exploration |
14 |
| The sensing mechanism studies of the fluorescent probes with electronically excited state calculations |
14 |
| Review of two-dimensional materials for electrochemical CO2 reduction from a theoretical perspective |
13 |
| Interaction entropy for computational alanine scanning in protein-protein binding |
12 |
| Progress and prospects in low-dimensional multiferroic materials |
11 |
| High-throughput computational screening of layered and two-dimensional materials |
11 |
| Constructing Markov State Models to elucidate the functional conformational changes of complex biomolecules |
11 |
| Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review |
10 |
| Essentials of de novo protein design: Methods and applications |
10 |
| Real-time time-dependent electronic structure theory |
10 |
| Advanced models for water simulations |
10 |
| Periodic and fragment models based on the local correlation approach |
9 |
| Finding the Delta Delta G spot: Are predictors of binding affinity changes upon mutations in protein-protein interactions ready for it? |
9 |
| Reactive molecular dynamics: From small molecules to proteins |
9 |
| Surface-supported cluster catalysis: Ensembles of metastable states run the show |
9 |
| Deriving bonding concepts for molecules, surfaces, and solids with energy decomposition analysis for extended systems |
8 |
| On flexible force fields for metal-organic frameworks: Recent developments and future prospects |
8 |
| Parity violation |
8 |
| Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity |
6 |
| Computational challenges in Astrochemistry |
6 |
| Growth control, interface behavior, band alignment, and potential device applications of 2D lateral heterostructures |
6 |
| Reduced-scaling coupled cluster response theory: Challenges and opportunities |
5 |
| Exploring high-dimensional free energy landscapes of chemical reactions |
5 |
| Reaction coordinates and transition states in enzymatic catalysis |
5 |
| Perspective on computational simulations of glycosaminoglycans |
5 |
| Theoretical studies on tunable electronic structures and potential applications of two-dimensional arsenene-based materials |
5 |
| The hierarchical and perturbative forms of stochastic Schrodinger equations and their applications to carrier dynamics in organic materials |
4 |
| The electronic structure underlying electrocatalysis of two-dimensional materials |
4 |
| Formatting biological big data for modern machine learning in drug discovery |
4 |
| Electronic energy transfer in biomacromolecules |
4 |
| State-to-state photodissociation dynamics of the water molecule |
4 |
| Material descriptors for photocatalyst/catalyst design |
4 |
| Revisiting the earliest signatures of amyloidogenesis: Roadmaps emerging from computational modeling and experiment |
3 |
| Molecular simulations in drug delivery: Opportunities and challenges |
3 |
| Stochastic density functional theory |
3 |
| Molecular dynamics simulations of macromolecular crystals |
2 |
| Glutamine synthetase structure-catalysis relationship-Recent advances and applications |
2 |
| Eukaryotic cell dynamics from crawlers to swimmers |
2 |
| Ion effect on the dynamics of water hydrogen bonding network: A theoretical and computational spectroscopy point of view |
2 |
| Disassembling solvation free energies into local contributions-Toward a microscopic understanding of solvation processes |
2 |
| Out-compute drug side effects: Focus on cytochrome P450 2D6 modeling |
2 |
| Chameleon: A generalized, connectivity altering software for tackling properties of realistic polymer systems |
1 |
| The SMFA program for quantum chemistry calculations on large molecules |
1 |
| Computational structure-based drug design: Predicting target flexibility |
1 |
| Integrative approaches in HIV-1 non-nucleoside reverse transcriptase inhibitor design |
1 |
| Rationalization of stereoselectivity in enzyme reactions |
1 |
| Multiscale simulation on thermal stability of supported metal nanocatalysts |
0 |
| In silico toxicology: comprehensive benchmarking of multi-label classification methods applied to chemical toxicity data |
0 |
| Computer-aided drug design in new druggable targets for the next generation of immune-oncology therapies |
0 |
