(Q33952744)

30 July 2017

title

Computational protocols for prediction of solute NMR relative chemical shifts. a case study of L-tryptophan in aqueous solution (English)

1 reference

30 July 2017

0 references

0 references

5

Kurt V Mikkelsen

1 reference

30 July 2017

6

Jacob Kongsted

1 reference

30 July 2017

Janus J Eriksen

1

1 reference

30 July 2017

Jógvan Magnus H Olsen

series ordinal

2

1 reference

30 July 2017

Kęstutis Aidas

series ordinal

3

1 reference

30 July 2017

Hans Ågren

series ordinal

4

1 reference

30 July 2017

publication date

5 July 2011

1 reference

Journal of Computational Chemistry

30 July 2017

published in

1 reference

30 July 2017

volume

32

1 reference

30 July 2017

issue

13

1 reference

30 July 2017

page(s)

2853-2864

1 reference

Generalized Gradient Approximation Made Simple

30 July 2017

cites work

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Note on Exchange Phenomena in the Thomas Atom

21 January 2018

1 reference

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

1 reference

Inhomogeneous Electron Gas

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

On the Accuracy of Density Functional Theory to Predict Shifts in Nuclear Magnetic Resonance Shielding Constants due to Hydrogen Bonding.

21 January 2018

1 reference

Solvent effects on NMR isotropic shielding constants. a comparison between explicit polarizable discrete and continuum approaches.

21 January 2018

1 reference

Solvatochromic Shifts in Uracil: A Combined MD-QM/MM Study

21 January 2018

1 reference

Quantum mechanical continuum solvation models.

21 January 2018

1 reference

Development and testing of a general amber force field

21 January 2018

1 reference

A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules

21 January 2018

1 reference

Automatic atom type and bond type perception in molecular mechanical calculations

21 January 2018

1 reference

AMBER: Assisted model building with energy refinement. A general program for modeling molecules and their interactions

21 January 2018

1 reference

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

21 January 2018

1 reference

On the Determination of Molecular Fields. II. From the Equation of State of a Gas

21 January 2018

1 reference

21 January 2018

1 reference

Nuclear magnetic shielding constants of liquid water: insights from hybrid quantum mechanics/molecular mechanics models.

21 January 2018

1 reference

On the existence of the H3 tautomer of adenine in aqueous solution. Rationalizations based on hybrid quantum mechanics/molecular mechanics predictions

21 January 2018

1 reference

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

21 January 2018

1 reference

Computational study of the one- and two-photon absorption and circular dichroism of (L)-tryptophan

21 January 2018

1 reference

Prediction of the 1H and 13C NMR spectra of alpha-D-glucose in water by DFT methods and MD simulations

21 January 2018

1 reference

An Algorithm for Least-Squares Estimation of Nonlinear Parameters

21 January 2018

1 reference

Optimization by Simulated Annealing

21 January 2018

1 reference

Replica-exchange molecular dynamics method for protein folding

21 January 2018

1 reference

Equation of State Calculations by Fast Computing Machines

21 January 2018

1 reference

The Classical Equation of State of Gaseous Helium, Neon and Argon

21 January 2018

1 reference

Linear and nonlinear response functions for an exact state and for an MCSCF state

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.21867

1 reference

journals/jcc/EriksenOAAMK11

30 July 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference