All Stories

  1. Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation
  2. Intermolecular proton shuttling in excited state proton transfer reactions: insights from theory
  3. Non-radiative decay paths in rhodamines: new theoretical insights
  4. Exploring the Metric of Excited State Proton Transfer Reactions
  5. The optical absorption of the anionic GFP
  6. Fluorescence Lifetimes and Quantum Yields of Rhodamine Derivatives: New Insights from Theory and Experiment
  7. Effects of molecular dynamics and solvation on the electronic structure of molecular probes
  8. Effects of molecular dynamics and solvation on the electronic structure of molecular probes
  9. Computational Spectroscopy by Classical Time‐Dependent Approaches
  10. Vibrational analysis of x-ray absorption fine structure thermal factors by ab initio molecular dynamics: The Zn(II) ion in aqueous solution as a case study
  11. Methyl Phosphate Dianion Hydrolysis in Solution Characterized by Path Collective Variables Coupled with DFT-Based Enhanced Sampling Simulations
  12. Microsolvation of uracil anion radical in aqueous solution: a QM/MM study
  13. Magnetic Properties of Nitroxide Spin Probes: Reliable Account of Molecular Motions and Nonspecific Solvent Effects by Time-Dependent and Time-Independent Approaches
  14. Uracil anion radical in aqueous solution: thermodynamics versus spectroscopy
  15. Molecular dynamics simulations in a NpT ensemble using non-periodic boundary conditions
  16. ChemInform Abstract: Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution
  17. Theoretical modeling of open-shell molecules in solution: a QM/MM molecular dynamics approach
  18. A hybrid explicit/implicit solvation method for first-principle molecular dynamics simulations
  19. Accurate Density Functional Calculations of Near-Edge X-Ray and Optical Absorption Spectra of Liquid Water Using Nonperiodic Boundary Conditions: The Role of Self-Interaction and Long-Range Effects
  20. A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution
  21. Quantum Mechanical Computations and Spectroscopy: From Small Rigid Molecules in the Gas Phase to Large Flexible Molecules in Solution
  22. Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study
  23. Microsolvation of the Zn(II) ion in aqueous solution: A hybrid QM/MM MD approach using non-periodic boundary conditions
  24. Unraveling the Role of Stereo-electronic, Dynamical, and Environmental Effects in Tuning the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values
  25. Theoretical modeling of spectroscopic properties of molecules in solution: toward an effective dynamical discrete/continuum approach
  26. A quantum mechanical/molecular dynamics/mean field study of acrolein in aqueous solution: Analysis of H bonding and bulk effects on spectroscopic properties
  27. Reliable molecular simulations of solute-solvent systems with a minimum number of solvent shells
  28. A polarizable continuum approach for the study of heterogeneous dielectric environments
  29. Non-periodic boundary conditions for ab initio molecular dynamics in condensed phase using localized basis functions
  30. Solvent Effects on the UV (n → π*) and NMR (17O) Spectra of Acetone in Aqueous Solution: Development and Validation of a Modified AMBER Force Field for an Integrated MD/DFT/PCM Approach
  31. Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics
  32. A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants
  33. Vibrational computations beyond the harmonic approximation: Performances of the B3LYP density functional for semirigid molecules
  34. Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides
  35. Accurate vibrational spectra of large molecules by density functional computations beyond the harmonic approximation: the case of uracil and 2-thiouracil
  36. Hybrid Ab-Initio/Empirical Molecular Dynamics:  Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach
  37. Computation of protein pK’s values by an integrated density functional theory/Polarizable Continuum Model approach
  38. Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model
  39. New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
  40. Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model
  41. Conformational Behavior of Macromolecules in Solution. Homopolypeptides of α-Aminoisobutyric Acid as Test Cases
  42. Interplay of Intrinsic and Environmental Effects on the Magnetic Properties of Free Radicals Issuing from H-Atom Addition to Cytosine
  43. Polarizable dielectric model of solvation with inclusion of charge penetration effects
  44. New computational strategies for the quantum mechanical study of biological systems in condensed phases
  45. Medium-dependent competitive pathways in the reactions of polyunsaturated fatty acids with nitric oxide in the presence of oxygen. Structural characterisation of nitration products and a theoretical insight
  46. Ring-Opening Reaction of Cyclobutene Radical Cation: Effect of Solvent on Competing Pathways
  47. Towards linear scaling in continuum solvent models.
  48. Structure and Magnetic Properties of Glycine Radical in Aqueous Solution at Different pH Values
  49. Intrinsic and Environmental Effects in the Structure and Magnetic Properties of Glycine Radical in Aqueous Solution
  50. Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution