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1

Upack program package for crystal structure prediction: Force fields and crystal structure generation for small carbohydrate molecules

van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 204 KB

english, 1999

2

Ab Initio Crystal Structure Predictions for Flexible Hydrogen-Bonded Molecules

Mooij, Wijnand T. M., van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 85 KB

english, 2000

3

Fast clustering of equivalent structures in crystal structure prediction

Van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of Computational Chemistry

Year:

1997

Language:

english

File:

PDF, 147 KB

english, 1997

4

Crystal structure predictions for acetic acid

Mooij, Wijnand T. M., van Eijck, Bouke P., Price, Sarah L., Verwer, Paul, Kroon, Jan

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 301 KB

english, 1998

5

Crystal structure predictions using five space groups with two independent molecules. The case of small organic acids

Bouke P. Van Eijck

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

6

Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations

Bouke P. van Eijck

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 213 KB

english, 2001

7

Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization

Bouke P. van Eijck, Wijnand T. M. Mooij, Jan Kroon

Journal:

Journal of Computational Chemistry

Year:

2001

Language:

english

File:

PDF, 213 KB

english, 2001

8

Synthesis and conformational analysis of 2-(indol-3-yl)ethyl α-l-arabinopyranoside and its 2,3,4-tri-O-acetyl derivative

Sanja Tomic´, Bouke P. van Eijck, Jan Kroon, Biserka Kojic´-Prodic´, Goran Lac´an, Volker Magnus, Helmut Duddeck, Monika Hiegemann

Journal:

Carbohydrate Research

Year:

1994

Language:

english

File:

PDF, 1.30 MB

english, 1994

9

Synthesis and conformational analysis of the plant hormone (auxin) related 2-(indol-3-yl)ethyl and 2-phenylethyl β-d-xylopyranosides and their 2,3,4-tri-O-acetyl derivatives

Sanja Tomić, Bouke P. van Eijck, Biserka Kojić-Prodić, Jan Kroon, Volker Magnus, Biljana Nigović, Goran Laćan, Nebojša Ilić, Helmut Duddeck, Monika Hiegemann

Journal:

Carbohydrate Research

Year:

1995

Language:

english

File:

PDF, 1023 KB

english, 1995

10

Conformational aspects of malic acid: A multidisciplinary approach

Pieter F.W. Stouten, Bas R. Leeflang, Bouke P. Van Eijck, Jan Kroon, Jan-Remt Mellema

Journal:

Journal of Molecular Structure

Year:

1988

Language:

english

File:

PDF, 1020 KB

english, 1988

11

Hydrogen bonds in concreto and in computro: the sequel

Pieter F.W. Stouten, Bouke P. Van Eijck, Jan Kroon

Journal:

Journal of Molecular Structure

Year:

1991

Language:

english

File:

PDF, 1.52 MB

english, 1991

12

A 1H-NMR and MD study of intramolecular hydrogen bonds in methyl β-cellobioside

Bas R. Leeflang, Johannes F.G. Vliegenthart, Loes M.J. Kroon-Batenburg, Bouke P. van Eijck, Jan Kroon

Journal:

Carbohydrate Research

Year:

1992

Language:

english

File:

PDF, 1.36 MB

english, 1992

13

The barrier to internal rotation of the methyl group in methyl thiolformate from microwave spectroscopy

Walther Caminati, Bouke P. van Eijck, David G. Lister

Journal:

Journal of Molecular Spectroscopy

Year:

1981

Language:

english

File:

PDF, 316 KB

english, 1981

14

Molecular dynamics study of conformational equilibria in aqueous d-glucose and d-galactose

Peter Klewinghaus, Bouke P. van Eijck, Milou L.C.E. Kouwijzer, Jan Kroon

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 544 KB

english, 1997

15

Coulomb Energy of Polar Crystals

van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of Physical Chemistry B

Year:

1997

Language:

english

File:

PDF, 122 KB

english, 1997

16

Comment on “Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions”

van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 12 KB

english, 2000

17

Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations

van Duijneveldt, Frans B., van Duijneveldt-van de Rijdt, Jeanne G. C. M., van Eijck, Bouke P.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 153 KB

english, 1999

18

Crystal Structure Prediction for Six Monosaccharides Revisited

van Eijck, Bouke P., Mooij, Wijnand T. M., Kroon, Jan

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 59 KB

english, 2001

19

Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction

Mooij, Wijnand T. M., van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

20

Crystal structure predictions for disordered halobenzenes

van Eijck, Bouke P.

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

21

Pressure Calculation in Molecular Dynamics Simulations of Molecular Crystals

Van Eijck, Bouke P.

Journal:

Molecular Simulation

Year:

1994

Language:

english

File:

PDF, 480 KB

english, 1994

22

Use of molecular dynamics methods in conformational analysis. Glycol. A model study

Hooft, Rob W. W., van Eijck, Bouke P., Kroon, Jan

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 859 KB

english, 1992

23

An adaptive umbrella sampling procedure in conformational analysis using molecular dynamics and its application to glycol

Hooft, Rob W. W., van Eijck, Bouke P., Kroon, Jan

Journal:

The Journal of Chemical Physics

Year:

1992

Language:

english

File:

PDF, 618 KB

english, 1992

24

Molecular Dynamics Simulations of some Small Organic Molecules

Stouten, Pieter F. W., Van Eijck, Bouke P.

Journal:

Molecular Simulation

Year:

1989

Language:

english

File:

PDF, 957 KB

english, 1989

25

Molecular dynamics study of conformational and anomeric equilibria in aqueous D-glucose

van Eijck, Bouke P., Hooft, Rob W. W., Kroon, Jan

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 828 KB

english, 1993