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1

Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

Tanja Van Mourik, Thom H. Dunning Jr.

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 399 KB

english, 2000

2

A DFT study on the origin of the fluorine gauche effect in substituted fluoroethanes

David Y. Buissonneaud, Tanja van Mourik, David O'Hagan

Journal:

Year:

2010

Language:

english

File:

PDF, 872 KB

english, 2010

3

Gaussian basis sets for use in correlated molecular calculations. VI. Sextuple zeta correlation consistent basis sets for boron through neon

Angela K. Wilson, Tanja van Mourik, Thom H. Dunning Jr.

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 747 KB

english, 1996

4

Synthesis, Conformation and Biological Evaluation of the Enantiomers of 3-Fluoro-γ-Aminobutyric Acid ((R)- and (S)-3F-GABA): An Analogue of the Neurotransmitter GABA

Gildas Deniau, Alexandra M. Z. Slawin, Tomas Lebl, Fatima Chorki, Jon P. Issberner, Tanja van Mourik, Judith M. Heygate, Jeremy J. Lambert, Lori-An Etherington, Keith T. Sillar, David O'Hagan

Journal:

Year:

2007

Language:

english

File:

PDF, 563 KB

english, 2007

5

3-Fluoro-N-methyl-D-aspartic acid (3F-NMDA) Stereoisomers as Conformational Probes for Exploring Agonist Binding at NMDA Receptors

Poh Wai Chia, Dr. Matthew R. Livesey, Prof. Dr. Alexandra M. Z. Slawin, Dr. Tanja van Mourik, Prof. Dr. David J. A. Wyllie, Prof. Dr. David O'Hagan

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 637 KB

english, 2012

6

NMR spectroscopy: quantum-chemical calculations

Michael Bühl, Tanja van Mourik

Journal:

Wiley Interdisciplinary Reviews: Computational Molecular Science

Year:

2011

Language:

english

File:

PDF, 393 KB

english, 2011

7

Removal of dependencies from nearly complete basis sets. Calculations on the helium dimer

Tanja van Mourik, Robert Jan Vos, Joop H. van Lenthe, Frans B. van Duijneveldt

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 169 KB

english, 1997

8

Characterization of the Monovalent Ion Position and Hydrogen-Bond Network in Guanine Quartets by DFT Calculations of NMR Parameters

Tanja van Mourik, Andrew J. Dingley

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 267 KB

english, 2005

9

The Structure of (SCN)x: A Study Using Molecular and Solid-State Density Functional Theory Calculations

Herbert A. Früchtl, Tanja van Mourik, Chris J. Pickard, J. Derek Woollins

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 338 KB

english, 2009

10

Modelling Zwitterions in Solution: 3-Fluoro-γ-aminobutyric Acid (3F-GABA)

Dr. Jie Cao, M. Sc. Ragnar Bjornsson, Prof. Dr. Michael Bühl, Prof. Dr. Walter Thiel, Dr. Tanja van Mourik

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 963 KB

english, 2012

11

ChemInform Abstract: H-Densities: A New Concept for Hydrated Molecules

David C. Clary, David M. Benoit, Tanja Van Mourik

Journal:

Year:

2000

File:

PDF, 24 KB

2000

12

Geometry Dependence of Spin–Spin Couplings in Cyanamide by DFT Analysis

Tanja van Mourik, Andrew J. Dingley

Journal:

Year:

2007

Language:

english

File:

PDF, 206 KB

english, 2007

13

Comment on “Aromatic-Backbone Interactions in Model α-Helical Peptides” [Palermo et al., J Comput Chem 2007, 28, 1208]

Tanja Van Mourik

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 105 KB

english, 2008

14

Comment on “Theoretical study of indole: protonation, indolyl radical, tautomers of indole, and its interaction with water” [Chem. Phys. 301 (2004) 61–79]

Tanja van Mourik

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 253 KB

english, 2004

15

On the relative stability of two noradrenaline conformers

Tanja van Mourik

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

16

Modeling of the ‘hydration shell’ of uracil and thymine in small water clusters by DFT and MP2 methods

Victor I. Danilov, Tanja van Mourik, Valery I. Poltev

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 482 KB

english, 2006

17

Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers

Leo F. Holroyd, Tanja van Mourik

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 581 KB

english, 2007

18

Indication of water droplet formation in hydrated clusters of cytosine and adenine: An electronic structure study using B3LYP, LMP2 and PM6

Tanja van Mourik, Victor I. Danilov, Eduardo Gonzalez, Alexandra Deriabina, Valery I. Poltev

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 468 KB

english, 2007

19

Comment on ‘To stack or not to stack: Performance of a new density functional for the uracil and thymine dimers’ [Chem. Phys. Lett. 459 (2008) 164]

Tanja van Mourik

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 257 KB

english, 2009

20

Parallel synthesis and spectroscopic analysis of a collection of heterocycles based on the diazabenz[e]aceanthrylene core structure

Alan M. Jones, Tomas Lebl, Stephen Patterson, Tanja van Mourik, Herbert A. Früchtl, Douglas Philp, Alexandra M.Z. Slawin, Nicholas J. Westwood

Journal:

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

21

Ab initio calculations on indole–water, 1-methylindole–water and indole–(water)2

Tanja van Mourik, Sarah L. Price, David C. Clary

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 231 KB

english, 2000

22

Ab initio calculations on phenol–water

Helen H.Y. Tsui, Tanja van Mourik

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 131 KB

english, 2001

23

DFT study of polymorphism of the DNA double helix at the level of dinucleoside monophosphates

Valeri I. Poltev, Victor M. Anisimov, Victor I. Danilov, Tanja van Mourik, Alexandra Deriabina, Eduardo González, Maria Padua, Dolores Garcia, Francisco Rivas, Nina Polteva

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 254 KB

english, 2010

24

A comment on “Accurate ab initio determination of binding energies for rare-gas dimers by basis set extrapolation”

Tanja van Mourik

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2006

Language:

english

File:

PDF, 71 KB

english, 2006

25

A DFT study of uracil and 5-bromouracil in nanodroplets

Tanja van Mourik, Victor I. Danilov, Vladimir V. Dailidonis, Noriyuki Kurita, Hajime Wakabayashi, Takayuki Tsukamoto

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2010

Language:

english

File:

PDF, 382 KB

english, 2010

26

The nature of base stacking: a Monte Carlo study

Vladimir V. Dailidonis, Victor I. Danilov, Herbert A. Früchtl, Tanja van Mourik

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 666 KB

english, 2011

27

Performance of the M06-L density functional for a folded Tyr–Gly conformer

Jie Cao, Tanja van Mourik

Journal:

Chemical Physics Letters

Year:

2010

Language:

english

File:

PDF, 554 KB

english, 2010

28

A study of nucleic acid base-stacking by the Monte Carlo method: Extended cluster approach

Victor I. Danilov, Vladimir V. Dailidonis, Tanja van Mourik, Herbert A. Früchtl

Journal:

Central European Journal of Chemistry

Year:

2011

Language:

english

File:

PDF, 848 KB

english, 2011

29

Complete conformational space of the potential HIV-1 reverse transcriptase inhibitors d4U and d4C. A quantum chemical study

Ponomareva, Alla G., Yurenko, Yevgen P., Zhurakivsky, Roman O., van Mourik, Tanja, Hovorun, Dmytro M.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

30

Ab initio global potential, dipole, adiabatic, and relativistic correction surfaces for the HCN–HNC system

van Mourik, Tanja, Harris, Gregory J., Polyansky, Oleg L., Tennyson, Jonathan, Császár, Attila G., Knowles, Peter J.

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 363 KB

english, 2001

31

On the Mechanism of the Mutagenic Action of 5-Bromouracil: A DFT Study of Uracil and 5-Bromouracil in a Water Cluster

Danilov, Victor I., van Mourik, Tanja, Kurita, Noriyuki, Wakabayashi, Hajime, Tsukamoto, Takayuki, Hovorun, Dmytro M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 57 KB

english, 2009

32

Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations

Price, Sarah L., van Mourik, Tanja, Karamertzanis, Panagiotis G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 128 KB

english, 2006

33

DNA base stacking: The stacked uracil/uracil and thymine/thymine minima

Ruairidh S. Hunter, Tanja van Mourik

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

34

Benchmark calculations with correlated molecular wavefunctions. XIII. Potential energy curves for He2, Ne2 and Ar2 using correlation consistent basis sets through augmented sextuple zeta

Van Mourik, Tanja, Wilson, Angela K., Dunning, Thom H.

Journal:

Molecular Physics

Year:

1999

Language:

english

File:

PDF, 1.86 MB

english, 1999

35

R-matrix calculation of low-energy electron collisions with uracil

Dora, Amar, Tennyson, Jonathan, Bryjko, Lilianna, van Mourik, Tanja

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 436 KB

english, 2009

36

Hybrid Dendritic Molecules with Confined Chromophore Architecture to Tune Fluorescence Efficiency

André, Pascal, Cheng, Ge, Ruseckas, Arvydas, van Mourik, Tanja, Früchtl, Herbert, Crayston, Joe A., Morris, Russell E., Cole-Hamilton, David, Samuel, Ifor D. W.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 1.09 MB

english, 2008

37

Dosimetric impact of post-operative seroma reduction during radiotherapy after breast-conserving surgery

Tanja Alderliesten, Suzanne den Hollander, Tzu-I Jonathan Yang, Paula H.M. Elkhuizen, Anke M. van Mourik, Coen Hurkmans, Peter Remeijer, Corine van Vliet-Vroegindeweij

Journal:

Radiotherapy and Oncology

Year:

2011

Language:

english

File:

PDF, 335 KB

english, 2011

38

A critical note on density functional theory studies on rare-gas dimers

van Mourik, Tanja, Gdanitz, Robert J.

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 330 KB

english, 2002

39

Neurotransmitters in the gas phase: a computational and spectroscopic study of noradrenaline

SNOEK, LAVINA C., VAN MOURIK, TANJA, SIMONS, JOHN P.

Journal:

Molecular Physics

Year:

2003

Language:

english

File:

PDF, 1014 KB

english, 2003

40

[Advances in Quantum Chemistry] Volume 31 || The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets

Van Mourik, Tanja

Year:

1998

Language:

english

File:

PDF, 1.50 MB

english, 1998

41

Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions

Mourik, Tanja van

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 363 KB

english, 2008

42

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

Palmer, David S., McDonagh, James L., Mitchell, John B. O., van Mourik, Tanja, Fedorov, Maxim V.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

43

The structure of the gas-phase tyrosine–glycine dipeptide

Toroz, Dimitrios, van Mourik, Tanja

Journal:

Molecular Physics

Year:

2006

Language:

english

File:

PDF, 375 KB

english, 2006

44

Structural and energetic properties of the potential HIV-1 reverse transcriptase inhibitors d4A and d4G: a comprehensive theoretical investigation

Ponomareva, Alla G., Yurenko, Yevgen P., Zhurakivsky, Roman O., Mourik, Tanja van, Hovorun, Dmytro M.

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2014

Language:

english

File:

PDF, 322 KB

english, 2014

45

Computational Studies of Bridging Structures and Isomerism in Substituted Disilynes

Serafin, Lukasz M., Law, Mark M., van Mourik, Tanja

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 4.17 MB

english, 2013

46

Density functional theory reveals an increase in the amino [sup 1]H chemical shift in guanine due to hydrogen bonding with water

van Mourik, Tanja

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 447 KB

english, 2006

47

Ab initio and diffusion Monte Carlo study of uracil–water, thymine–water, cytosine–water, and cytosine–(water)2

van Mourik, Tanja, Benoit, David M., Price, Sarah L., Clary, David C.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 214 KB

english, 2000

48

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and BSSE

Shields, Ashley E., van Mourik, Tanja

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 130 KB

english, 2007

49

π Interactions Studied with Electronic Structure Methods: The Ethyne Methyl Isocyanide Complex and Thioanisole

Bretherick, Natalie H., van Mourik, Tanja

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 855 KB

english, 2010

50

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

McDonagh, James L., Nath, Neetika, De Ferrari, Luna, van Mourik, Tanja, Mitchell, John B. O.

Journal:

Journal of Chemical Information and Modeling

Year:

2014

Language:

english

File:

PDF, 6.18 MB

english, 2014

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