The Wave Mechanics of an Atom with a non-Coulomb Central Field. Part III. Term Values and Intensities in Series in Optical Spectra
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July 1928 |
N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems
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January 1930 |
Note on an Approximation Treatment for Many-Electron Systems
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October 1934 |
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model
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June 1985 |
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
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September 1998 |
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)
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March 2011 |
General atomic and molecular electronic structure system
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November 1993 |
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method †
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July 2007 |
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
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July 1983 |
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
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September 2015 |
A QM/MM Implementation of the Self-Consistent Charge Density Functional Tight Binding (SCC-DFTB) Method
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January 2001 |
From C 2 Molecules to Self-Assembled Fullerenes in Quantum Chemical Molecular Dynamics
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December 2003 |
Quantum Chemical Molecular Dynamics Model Study of Fullerene Formation from Open-Ended Carbon Nanotubes †
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April 2004 |
Towards an Understanding of Channelrhodopsin Function: Simulations Lead to Novel Insights of the Channel Mechanism
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May 2013 |
Molecular Simulation of Water and Hydration Effects in Different Environments: Challenges and Developments for DFTB Based Models
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September 2014 |
QM/MM free energy simulations: recent progress and challenges
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July 2016 |
Generalized-ensemble algorithms for molecular simulations of biopolymers
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January 2001 |
Generalized-ensemble algorithms: enhanced sampling techniques for Monte Carlo and molecular dynamics simulations
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May 2004 |
New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles
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February 1992 |
Simulated Tempering: A New Monte Carlo Scheme
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July 1992 |
Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
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October 2001 |
Efficient, Multiple-Range Random Walk Algorithm to Calculate the Density of States
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March 2001 |
Exchange Monte Carlo Method and Application to Spin Glass Simulations
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June 1996 |
Multidimensional replica-exchange method for free-energy calculations
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October 2000 |
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling
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February 1977 |
Simulation of the (H2O)8 cluster with the SCC-DFTB electronic structure method
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August 2012 |
Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry
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July 2015 |
Implementation of replica-exchange umbrella sampling in the DFTB semiempirical quantum chemistry package
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July 2016 |
Efficient Parallel Implementations of QM/MM-REMD (Quantum Mechanical/Molecular Mechanics-Replica-Exchange MD) and Umbrella Sampling: Isomerization of H 2 O 2 in Aqueous Solution
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June 2013 |
THE weighted histogram analysis method for free-energy calculations on biomolecules. I. The method
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October 1992 |
Constant-temperature free energy surfaces for physical and chemical processes
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April 1993 |
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)
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January 2004 |
Molecular dynamics and Monte Carlo simulations favor the .alpha.-helical form for alanine-based peptides in water
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December 1993 |
Ab initio quantum mechanical models of peptide helices and their vibrational spectra
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August 2002 |
Unraveling the Stability of Polypeptide Helices: Critical Role of van der Waals Interactions
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March 2011 |
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 |
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
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August 1992 |
Replica-Exchange Molecular Dynamics Simulations for Various Constant Temperature Algorithms
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July 2010 |
VMD: Visual molecular dynamics
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February 1996 |
Brownian dynamics: Its application to ionic solutions
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April 1977 |