An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding
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September 2005 |
Nuclear quantum effects in a HIV/cancer inhibitor: The case of ellipticine
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November 2016 |
Short Hydrogen Bonds and Proton Delocalization in Green Fluorescent Protein (GFP)
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June 2015 |
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
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December 1992 |
Efficient nonbonded interactions for molecular dynamics on a graphics processing unit
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January 2009 |
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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July 2007 |
The Lineshape of the Electronic Spectrum of the Green Fluorescent Protein Chromophore, Part II: Solution Phase
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September 2014 |
Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution
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April 2015 |
The importance of nuclear quantum effects in spectral line broadening of optical spectra and electrostatic properties in aromatic chromophores
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March 2018 |
Automatic atom type and bond type perception in molecular mechanical calculations
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October 2006 |
Excited-state relaxation dynamics of a PYP chromophore model in solution: influence of the thioester group
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October 2002 |
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids
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April 1981 |
Short hydrogen bonds in photoactive yellow protein
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May 2004 |
Electronic Absorption Spectra from MM and ab Initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein
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September 2012 |
Quantum-Classical Calculation of Vibronic Spectra along a Reaction Path: The Case of the ECD of Easily Interconvertible Conformers with Opposite Chiral Responses
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November 2016 |
Toward Ab Initio Optical Spectroscopy of the Fenna–Matthews–Olson Complex
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November 2013 |
Accelerating molecular dynamic simulation on graphics processing units
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April 2009 |
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
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March 2014 |
Electronic spectra from molecular dynamics: a simple approach
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February 1984 |
Reversible multiple time scale molecular dynamics
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August 1992 |
An efficient orbital transformation method for electronic structure calculations
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March 2003 |
Parametrization and Benchmark of DFTB3 for Organic Molecules
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November 2012 |
Simulation of the UV/Visible Absorption Spectra of Fluorescent Protein Chromophore Models
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March 2017 |
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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April 2005 |
Proton Transfer and Structure-Specific Fluorescence in Hydrogen Bond-Rich Protein Structures
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February 2016 |
An accurate and simple quantum model for liquid water
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November 2006 |
PLUMED 2: New feathers for an old bird
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February 2014 |
Development and testing of a general amber force field
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January 2004 |
Role of Quantum Vibrations on the Structural, Electronic, and Optical Properties of 9-Methylguanine
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October 2015 |
Quantum Chemical Benchmark Studies of the Electronic Properties of the Green Fluorescent Protein Chromophore. 1. Electronically Excited and Ionized States of the Anionic Chromophore in the Gas Phase
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June 2009 |
A hybrid Gaussian and plane wave density functional scheme
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October 1997 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
Quantum Mechanical Continuum Solvation Models
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August 2005 |
An efficient ring polymer contraction scheme for imaginary time path integral simulations
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July 2008 |
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran
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June 2012 |
Absorption and fluorescence spectra of the neutral and anionic green fluorescent protein chromophore: Franck–Condon simulation
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July 2012 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Resonance Raman Scattering by the Green Fluorescent Protein and an Analogue of Its Chromophore ⊥
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June 2001 |
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem II
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July 2013 |
Comment on “Generalized Gradient Approximation Made Simple”
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January 1998 |
Convergence of Excitation Energies in Mixed Quantum and Classical Solvent: Comparison of Continuum and Point Charge Models
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November 2016 |
Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units
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May 2011 |
Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
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January 2018 |
Crystal Structure of the Aequorea victoria Green Fluorescent Protein
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September 1996 |
Low-barrier hydrogen bond in photoactive yellow protein
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January 2009 |
Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
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August 2009 |
Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization
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October 2011 |
Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption
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October 2011 |
Convergence of Computed Aqueous Absorption Spectra with Explicit Quantum Mechanical Solvent
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April 2017 |
Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
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February 2007 |
Efficient stochastic thermostatting of path integral molecular dynamics
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September 2010 |
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
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March 2011 |
Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory
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February 2016 |
Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg–Teller effect: The Qx band of porphyrin as a case study
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June 2008 |
Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions
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January 2017 |
Absorption Spectra of Photoactive Yellow Protein Chromophores in Vacuum
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October 2005 |
Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling
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August 2014 |
Rhodopsin Absorption from First Principles: Bypassing Common Pitfalls
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April 2013 |
OpenMM: A Hardware-Independent Framework for Molecular Simulations
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July 2010 |
Solvent Effects on Electronic Excitations of an Organic Chromophore
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March 2016 |
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
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March 2017 |
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
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January 2017 |
Toward a general mixed quantum/classical method for the calculation of the vibronic ECD of a flexible dye molecule with different stable conformers: Revisiting the case of 2,2,2-trifluoro-anthrylethanol
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April 2018 |
Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals
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September 2016 |
Study of an F center in molten KCl
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January 1984 |
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
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July 2017 |
Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules
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January 2003 |
cp2k: atomistic simulations of condensed matter systems
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
https://doi.org/10.1002/wcms.1159
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June 2013 |
A refined ring polymer contraction scheme for systems with electrostatic interactions
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October 2008 |
Quantum Mechanical Continuum Solvation Models
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October 2005 |
Ab initio phase diagram and nucleation of gallium
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May 2020 |
NADPH levels affect cellular epigenetic state by inhibiting HDAC3–Ncor complex
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January 2021 |
CP2K: Atomistic simulations of condensed matter systems
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text
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January 2014 |
An efficient orbital transformation method for electronic structure calculations
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text
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January 2003 |
Absorption Spectrum of the Green Fluorescent Protein Chromophore Anion In Vacuo
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text
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January 2001 |
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
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text
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January 2005 |
Efficient stochastic thermostatting of path integral molecular dynamics
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text
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January 2010 |
i-PI: A Python interface for ab initio path integral molecular dynamics simulations
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text
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January 2014 |
Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory
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text
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January 2015 |
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
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text
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January 2017 |
An Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
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text
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January 2006 |
Separable Dual Space Gaussian Pseudo-potentials
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text
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January 1995 |