| 1 | Theory for nonlinear conductivity switching in semiconducting organic ferroelectrics | 2.8 | 0 | Citations (PDF) |
| 2 | Nonadiabatic Simulation of Exciton Dynamics in Organic Semiconductors Using Neural Network-Based Frenkel Hamiltonian and Gradients | 5.5 | 0 | Citations (PDF) |
| 3 | Non-adiabatic molecular dynamics simulations provide new insights into the exciton transfer in the Fenna–Matthews–Olson complex | 2.8 | 2 | Citations (PDF) |
| 4 | Z-shaped polycyclic aromatic hydrocarbons with embedded five-membered rings and their application in organic thin-film transistors | 4.7 | 1 | Citations (PDF) |
| 5 | Effect of Halogen Substituents on Charge Transport Properties of n-type Organic Semiconductors: A Theoretical Study | 2.7 | 0 | Citations (PDF) |
| 6 | Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding | 3.0 | 5 | Citations (PDF) |
| 7 | Optical and electronic properties of different thin-film polymorphs of PDIF-CN<sub>2</sub> controlled by zone-casting conditions | 5.1 | 4 | Citations (PDF) |
| 8 | Modeling Charge Transport in Organic Semiconductors Using Neural Network Based Hamiltonians and Forces | 5.5 | 3 | Citations (PDF) |
| 9 | Dynamic Effects on Hole Transport in Amorphous Organic Semiconductors: a Combined QM/MM and kMC Study | 5.5 | 6 | Citations (PDF) |
| 10 | Accurate Free Energies for Complex Condensed-Phase Reactions Using an Artificial Neural Network Corrected DFTB/MM Methodology | 5.5 | 22 | Citations (PDF) |
| 11 | Unravelling the mechanism of glucose binding in a protein-based fluorescence probe: molecular dynamics simulation with a tailor-made charge model | 2.8 | 2 | Citations (PDF) |
| 12 | Understanding excited state properties of host materials in OLEDs: simulation of absorption spectrum of amorphous 4,4-bis(carbazol-9-yl)-2,2-biphenyl (CBP) | 2.8 | 2 | Citations (PDF) |
| 13 | Efficient Surface Hopping Approach for Modeling Charge Transport in Organic Semiconductors | 5.5 | 15 | Citations (PDF) |
| 14 | Reduction pathway of glutaredoxin 1 investigated with QM/MM molecular dynamics using a neural network correction | 3.0 | 4 | Citations (PDF) |
| 15 | Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal–organic framework | 7.5 | 23 | Citations (PDF) |
| 16 | Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Transition Energies | 5.5 | 14 | Citations (PDF) |
| 17 | Geometry dependence of excitonic couplings and the consequences for configuration‐space sampling | 4.9 | 8 | Citations (PDF) |
| 18 | O to bR transition in bacteriorhodopsin occurs through a proton hole mechanism | 7.7 | 10 | Citations (PDF) |
| 19 | Multiscale QM/MM molecular dynamics simulations of the trimeric major light-harvesting complex II | 2.8 | 35 | Citations (PDF) |
| 20 | HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level <i>ab initio</i> calculations | 3.0 | 16 | Citations (PDF) |
| 21 | Electrostatic interactions contribute to the control of intramolecular thiol–disulfide isomerization in a protein | 2.8 | 5 | Citations (PDF) |
| 22 | DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex | 4.6 | 46 | Citations (PDF) |
| 23 | Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians | 5.5 | 38 | Citations (PDF) |
| 24 | Performance of Mixed Quantum-Classical Approaches on Modeling the Crossover from Hopping to Bandlike Charge Transport in Organic Semiconductors | 5.5 | 28 | Citations (PDF) |
| 25 | Benchmark and performance of long-range corrected time-dependent density functional tight binding (LC-TD-DFTB) on rhodopsins and light-harvesting complexes | 2.8 | 43 | Citations (PDF) |
| 26 | Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+<i>U</i> model on nickel coordination compounds | 2.8 | 4 | Citations (PDF) |
| 27 | Origin of the Solvatochromism in Organic Fluorophores with Flexible Side Chains: A Case Study of Flugi-2 | 2.7 | 3 | Citations (PDF) |
| 28 | Exploring the applicability of density functional tight binding to transition metal ions. Parameterization for nickel with the spin‐polarized DFTB3 model | 4.9 | 12 | Citations (PDF) |
| 29 | Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules | 5.5 | 72 | Citations (PDF) |
| 30 | “siRNA traffic lights”: arabino-configured 2′-anchors for fluorescent dyes are key for dual color readout in cell imaging | 2.7 | 5 | Citations (PDF) |
| 31 | Best of Two Worlds? How MD Simulations of Amphiphilic Helical Peptides in Membranes Can Complement Data from Oriented Solid-State NMR | 5.5 | 12 | Citations (PDF) |
| 32 | On the mechanism of spontaneous thiol–disulfide exchange in proteins | 2.8 | 24 | Citations (PDF) |
| 33 | Coupled-perturbed DFTB-QM/MM metadynamics: Application to proton-coupled electron transfer | 3.0 | 17 | Citations (PDF) |
| 34 | Molecular Insights into Variable Electron Transfer in Amphibian Cryptochrome | 0.4 | 20 | Citations (PDF) |
| 35 | Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method | 5.5 | 72 | Citations (PDF) |
| 36 | Polaron Effects on Charge Transport through Molecular Wires: A Multiscale Approach | 5.5 | 16 | Citations (PDF) |
| 37 | Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules | 4.9 | 41 | Citations (PDF) |
| 38 | Reaction dynamics of the chimeric channelrhodopsin C1C2 | 3.7 | 53 | Citations (PDF) |
| 39 | Simulation of Temperature-Dependent Charge Transport in Organic Semiconductors with Various Degrees of Disorder | 5.5 | 31 | Citations (PDF) |
| 40 | Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications | 54.6 | 332 | Citations (PDF) |
| 41 | Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level | 5.5 | 49 | Citations (PDF) |
| 42 | Simulation of Singlet Exciton Diffusion in Bulk Organic Materials | 5.5 | 25 | Citations (PDF) |
| 43 | Active site structure and absorption spectrum of channelrhodopsin-2 wild-type and C128T mutant | 7.5 | 37 | Citations (PDF) |
| 44 | Relation between Dephasing Time and Energy Gap Fluctuations in Biomolecular Systems | 4.6 | 10 | Citations (PDF) |
| 45 | Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization | 3.0 | 44 | Citations (PDF) |
| 46 | Molecular Dynamics Investigation of gluazo, a Photo-Switchable Ligand for the Glutamate Receptor GluK2 | 2.5 | 9 | Citations (PDF) |
| 47 | Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II | 2.8 | 122 | Citations (PDF) |
| 48 | QM/QM Approach to Model Energy Disorder in Amorphous Organic Semiconductors | 5.5 | 40 | Citations (PDF) |
| 49 | Quantum Effects in Cation Interactions with First and Second Coordination Shell Ligands in Metalloproteins | 5.5 | 45 | Citations (PDF) |
| 50 | Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobility Organic Semiconductors | 5.5 | 63 | Citations (PDF) |
| 51 | DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters | 5.5 | 33 | Citations (PDF) |
| 52 | Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems | 5.5 | 236 | Citations (PDF) |
| 53 | Mechanism by which Untwisting of Retinal Leads to Productive Bacteriorhodopsin Photocycle States | 2.9 | 12 | Citations (PDF) |
| 54 | Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications | 2.9 | 146 | Citations (PDF) |
| 55 | Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications | 5.5 | 287 | Citations (PDF) |
| 56 | Density functional tight binding | 2.8 | 275 | Citations (PDF) |
| 57 | Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level <i>ab initio</i> calculations | 3.0 | 179 | Citations (PDF) |
| 58 | Density functional tight binding: values of semi-empirical methods in an ab initio era | 2.8 | 127 | Citations (PDF) |
| 59 | Size-Consistent Multipartitioning QM/MM: A Stable and Efficient Adaptive QM/MM Method | 5.5 | 55 | Citations (PDF) |
| 60 | Density functional tight binding: application to organic and biological molecules | 19.4 | 164 | Citations (PDF) |
| 61 | Ligand Photo-Isomerization Triggers Conformational Changes in iGluR2 Ligand Binding Domain | 2.5 | 8 | Citations (PDF) |
| 62 | Towards an Understanding of Channelrhodopsin Function: Simulations Lead to Novel Insights of the Channel Mechanism | 4.2 | 58 | Citations (PDF) |
| 63 | Parametrization and Benchmark of DFTB3 for Organic Molecules | 5.5 | 806 | Citations (PDF) |
| 64 | Modeling charge transport in DNA using multi‐scale methods | 1.5 | 27 | Citations (PDF) |
| 65 | Computational Study of Synthetic Agonist Ligands of Ionotropic Glutamate Receptors | 2.5 | 11 | Citations (PDF) |
| 66 | Parametrization of the SCC-DFTB Method for Halogens | 5.5 | 56 | Citations (PDF) |
| 67 | A hybrid approach to simulation of electron transfer in complex molecular systems | 3.4 | 77 | Citations (PDF) |
| 68 | A Modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for Highly Charged QM Regions | 5.5 | 30 | Citations (PDF) |
| 69 | Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization | 2.7 | 41 | Citations (PDF) |
| 70 | Improved Electronic Properties from Third-Order SCC-DFTB with Cost Efficient Post-SCF Extensions | 2.7 | 17 | Citations (PDF) |
| 71 | Application of the SCC-DFTB Method to Neutral and Protonated Water Clusters and Bulk Water | 2.9 | 78 | Citations (PDF) |
| 72 | Color Tuning in Binding Pocket Models of the Chlamydomonas-Type Channelrhodopsins | 2.9 | 26 | Citations (PDF) |
| 73 | DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB) | 5.5 | 883 | Citations (PDF) |
| 74 | Self‐Consistent‐Charge Density Functional Tight‐Binding Method: An Efficient Approximation of Density Functional Theory 2011, , 287-307 | | 4 | Citations (PDF) |
| 75 | The Protonation State of Glu181 in Rhodopsin Revisited: Interpretation of Experimental Data on the Basis of QM/MM Calculations | 2.9 | 45 | Citations (PDF) |
| 76 | Coarse-Grained Time-Dependent Density Functional Simulation of Charge Transfer in Complex Systems: Application to Hole Transfer in DNA | 2.9 | 85 | Citations (PDF) |
| 77 | Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories | 3.0 | 79 | Citations (PDF) |
| 78 | Automatized Parametrization of SCC-DFTB Repulsive Potentials: Application to Hydrocarbons | 2.7 | 68 | Citations (PDF) |
| 79 | Mechanism of a proton pump analyzed with computer simulations | 1.4 | 15 | Citations (PDF) |
| 80 | Efficient Calculation of Charge-Transfer Matrix Elements for Hole Transfer in DNA | 2.9 | 154 | Citations (PDF) |
| 81 | Effect of Polarization on the Opsin Shift in Rhodopsins. 1. A Combined QM/QM/MM Model for Bacteriorhodopsin and Pharaonis Sensory Rhodopsin II | 2.9 | 57 | Citations (PDF) |
| 82 | Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization | 5.5 | 87 | Citations (PDF) |
| 83 | Effect of Polarization on the Opsin Shift in Rhodopsins. 2. Empirical Polarization Models for Proteins | 2.9 | 45 | Citations (PDF) |
| 84 | Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni | 5.5 | 215 | Citations (PDF) |
| 85 | Implementation of the SCC-DFTB Method for Hybrid QM/MM Simulations within the Amber Molecular Dynamics Package† | 2.7 | 213 | Citations (PDF) |
| 86 | Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method: Third-Order Expansion of the Density Functional Theory Total Energy and Introduction of a Modified Effective Coulomb Interaction | 2.7 | 269 | Citations (PDF) |
| 87 | Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State† | 2.7 | 79 | Citations (PDF) |
| 88 | Color Tuning in Rhodopsins: The Mechanism for the Spectral Shift between Bacteriorhodopsin and Sensory Rhodopsin II | 15.7 | 185 | Citations (PDF) |
| 89 | Development of Effective Quantum Mechanical/Molecular Mechanical (QM/MM) Methods for Complex Biological Processes | 2.9 | 285 | Citations (PDF) |
| 90 | Computational photochemistry of retinal proteins | 3.1 | 48 | Citations (PDF) |
| 91 | Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data | 3.0 | 139 | Citations (PDF) |
| 92 | Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes† | 2.7 | 42 | Citations (PDF) |
| 93 | Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: Applications to structural and energetic analysis | 4.9 | 159 | Citations (PDF) |
| 94 | An approximate DFT method for QM/MM simulations of biological structures and processes | 1.4 | 171 | Citations (PDF) |
| 95 | Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine “dipeptides” (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution | 2.6 | 242 | Citations (PDF) |
| 96 | From C2Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics | 8.8 | 83 | Citations (PDF) |
| 97 | Formation of Fullerene Molecules from Carbon Nanotubes: A Quantum Chemical Molecular Dynamics Study | 8.8 | 48 | Citations (PDF) |
| 98 | A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method | 2.9 | 572 | Citations (PDF) |
| 99 | Energetics and structure of glycine and alanine based model peptides: Approximate SCC-DFTB, AM1 and PM3 methods in comparison with DFT, HF and MP2 calculations | 2.2 | 129 | Citations (PDF) |
| 100 | Quantum mechanics simulation of protein dynamics on long timescale | 2.6 | 132 | Citations (PDF) |
| 101 | Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment | 3.0 | 972 | Citations (PDF) |
| 102 | Hydrogen Storage in Single-Walled and Multi-Walled Carbon Nanotubes | 0.1 | 1 | Citations (PDF) |
