PyADF--a scripting framework for multiscale quantum chemistry (Q33889644)

29 July 2017

title

PyADF--a scripting framework for multiscale quantum chemistry (English)

1 reference

André Severo Pereira Gomes

29 July 2017

0 references

object named as

André Severo Pereira Gomes

4

0 references

Christoph R. Jacob

object named as

Christoph R Jacob

1

0 references

Lucas Visscher

object named as

Lucas Visscher

8

0 references

author name string

S Maya Beyhan

2

1 reference

29 July 2017

Rosa E Bulo

3

1 reference

29 July 2017

Andreas W Götz

5

1 reference

29 July 2017

Karin Kiewisch

6

1 reference

29 July 2017

Jetze Sikkema

7

1 reference

29 July 2017

publication date

3 May 2011

1 reference

Journal of Computational Chemistry

29 July 2017

published in

1 reference

29 July 2017

volume

32

1 reference

29 July 2017

issue

10

1 reference

29 July 2017

page(s)

2328-2338

1 reference

W3 theory: robust computational thermochemistry in the kJ/mol accuracy range

29 July 2017

cites work

1 reference

21 January 2018

1 reference

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

21 January 2018

1 reference

Electronic structure calculations on workstation computers: The program system turbomole

21 January 2018

1 reference

CDK-Taverna: an open workflow environment for cheminformatics

21 January 2018

1 reference

Workflow based framework for life science informatics.

21 January 2018

1 reference

The merits of the frozen-density embedding scheme to model solvatochromic shifts

21 January 2018

1 reference

NMR solvent shifts of acetonitrile from frozen density embedding calculations

21 January 2018

1 reference

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

21 January 2018

1 reference

The Blue Obelisk-interoperability in chemical informatics

21 January 2018

1 reference

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

21 January 2018

1 reference

A flexible implementation of frozen-density embedding for use in multilevel simulations

21 January 2018

1 reference

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

21 January 2018

1 reference

VMD: visual molecular dynamics

21 January 2018

1 reference

Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding.

21 January 2018

1 reference

Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory

21 January 2018

1 reference

Embedding theory for excited states.

21 January 2018

1 reference

Recent progress in adaptive multiscale molecular dynamics simulations of soft matter.

21 January 2018

1 reference

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

21 January 2018

1 reference

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

21 January 2018

1 reference

An Explicit Quantum Chemical Method for Modeling Large Solvation Shells Applied to Aminocoumarin C151

21 January 2018

1 reference

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

21 January 2018

1 reference

The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory

21 January 2018

1 reference

Toward a Practical Method for Adaptive QM/MM Simulations

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1002/JCC.21810

1 reference

journals/jcc/JacobBBGGKSV11

29 July 2017

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference