All Stories

  1. Assessing the Partial Hessian Approximation in QM/MM-Based Vibrational Analysis
  2. Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis
  3. Benchmarks and Workflow for Harmonic IR and Raman Spectra
  4. MiMiC: A high-performance framework for multiscale molecular dynamics simulations
  5. Assessing the Partial Hessian Approximation in QM/MM-based Vibrational Analysis
  6. A fully-polarizable KS-DFT/AMOEBA embedding scheme for plane wave basis sets through the MiMiC framework
  7. Multiscale biomolecular simulations in the exascale era
  8. Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds
  9. Polarizable Embedding without Artificial Boundary Polarization
  10. MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
  11. Impact of donor halogenation on reorganization energies and voltage losses in bulk-heterojunction solar cells
  12. Induction effects on the absorption maxima of photoreceptor proteins
  13. Deciphering the Spectral Tuning Mechanism in Proteorhodopsin: The Dominant Role of Electrostatics Instead of Chromophore Geometry
  14. The Impact of Retinal Configuration on the Protein–Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1
  15. Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
  16. The Impact of Retinal Configuration on the Protein-Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1
  17. Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model
  18. Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
  19. Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
  20. Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
  21. Frontiers in Multiscale Modeling of Photoreceptor Proteins
  22. Polarizable Density Embedding for Large Biomolecular Systems
  23. Polarizable Density Embedding for Large Biomolecular Systems
  24. Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study
  25. Two-Photon Absorption Cross-Sections in Fluorescent Proteins Containing Non-canonical Chromophores Using Polarizable QM/MM
  26. Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
  27. The DIRAC code for relativistic molecular calculations
  28. Molecular Basis of CLC Antiporter Inhibition by Fluoride
  29. Polarizable Density Embedding for Large Biomolecular Systems
  30. Polarizable Density Embedding for Large Biomolecular Systems
  31. On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study
  32. MiMiC: Multiscale Modeling in Computational Chemistry
  33. Avoiding Electron Spill-Out in QM/MM Calculations on Excited States with Simple Pseudopotentials
  34. Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
  35. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
  36. Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
  37. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
  38. CPPE: An Open-Source C++ and Python Library for Polarizable Embedding
  39. Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
  40. Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments
  41. MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
  42. Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
  43. Extreme Scalability of DFT-Based QM/MM MD Simulations Using MiMiC
  44. MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
  45. MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry
  46. Response properties of embedded molecules through the polarizable embedding model
  47. Polarizable Embedding Combined with the Algebraic Diagrammatic Construction: Tackling Excited States in Biomolecular Systems
  48. Importance of Accurate Structures for Quantum Chemistry Embedding Methods: Which Strategy Is Better?
  49. Polarizable Density Embedding Coupled Cluster Method
  50. A QM/MM and QM/QM/MM study of Kerr, Cotton–Mouton and Jones linear birefringences in liquid acetonitrile
  51. Polarizable Density Embedding: A Solution to the Electron Spill-Out Problem in Multiscale Modeling
  52. The Quality of the Embedding Potential Is Decisive for Minimal Quantum Region Size in Embedding Calculations: The Case of the Green Fluorescent Protein
  53. Modeling Electronic Circular Dichroism within the Polarizable Embedding Approach
  54. Optimization and transferability of non-electrostatic repulsion in the polarizable density embedding model
  55. Relativistic Polarizable Embedding
  56. An averaged polarizable potential for multiscale modeling in phospholipid membranes
  57. Automated Fragmentation Polarizable Embedding Density Functional Theory (PE-DFT) Calculations of Nuclear Magnetic Resonance (NMR) Shielding Constants of Proteins with Application to Chemical Shift Predictions
  58. Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
  59. Computational Approach for Studying Optical Properties of DNA Systems in Solution
  60. Embedding beyond electrostatics—The role of wave function confinement
  61. Multipole moments for embedding potentials: Exploring different atomic allocation algorithms
  62. Averaged Solvent Embedding Potential Parameters for Multiscale Modeling of Molecular Properties
  63. Correction: Analysis of computational models for an accurate study of electronic excitations in GFP
  64. Excited states in large molecular systems through polarizable embedding
  65. Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems
  66. Quantifying electron transfer reactions in biological systems: what interactions play the major role?
  67. Correction to “Polarizable Density Embedding: A New QM/QM/MM-based Computational Strategy”
  68. Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials
  69. Polarizable embedding with a multiconfiguration short-range density functional theory linear response method
  70. Polarizable Density Embedding: A New QM/QM/MM-Based Computational Strategy
  71. Molecular quantum mechanical gradients within the polarizable embedding approach—Application to the internal vibrational Stark shift of acetophenone
  72. Analysis of computational models for an accurate study of electronic excitations in GFP
  73. Photodissociation of OCS: Deviations between theory and experiment, and the importance of higher order correlation effects
  74. Convergence of environment polarization effects in multiscale modeling of excitation energies
  75. Nuclear Magnetic Shielding Constants from Quantum Mechanical/Molecular Mechanical Calculations Using Polarizable Embedding: Role of the Embedding Potential
  76. Damped Response Theory in Combination with Polarizable Environments: The Polarizable Embedding Complex Polarization Propagator Method
  77. Binding free energy based structural dynamics analysis of HIV-1 RT RNase H–inhibitor complexes
  78. The Dalton quantum chemistry program system
  79. Photoabsorption of Acridine Yellow and Proflavin Bound to Human Serum Albumin Studied by Means of Quantum Mechanics/Molecular Dynamics
  80. Computational screening of one- and two-photon spectrally tuned channelrhodopsin mutants
  81. A polarizable embedding DFT study of one-photon absorption in fluorescent proteins
  82. Amyloid Fibril-Induced Structural and Spectral Modifications in the Thioflavin-T Optical Probe
  83. Molecular-Level Insight into the Spectral Tuning Mechanism of the DsRed Chromophore
  84. Parallelization of the polarizable embedding scheme for higher-order response functions
  85. PERI–CC2: A Polarizable Embedded RI-CC2 Method
  86. A combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent protein
  87. Solvatochromic shifts vs nanosolvation patterns: Uracil in water as a test case
  88. Solvation Effects on Electronic Transitions: Exploring the Performance of Advanced Solvent Potentials in Polarizable Embedding Calculations
  89. Computational protocols for prediction of solute NMR relative chemical shifts. A case study of L ‐tryptophan in aqueous solution
  90. Performance of popular XC-functionals for the description of excitation energies in GFP-like chromophore models
  91. Molecular Properties through Polarizable Embedding
  92. Excited States in Solution through Polarizable Embedding
  93. Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study