WOG Kwantumchemie

WOG Kwantumchemie

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Project publications (A1)

F. Heidar-Zadeh, R.A. Miranda-Quintana, T. Verstraelen, P. Bultinck, P.W. Ayers, A. Buekenhoudt

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

Journal of Chemical Theory and Computation (JCTC) 12 (12), 5777–5787 (2016)

http://dx.doi.org/10.1021/acs.jctc.6b00494

D.R. Alcoba, A. Torre, L. Lain, G. Massaccesi, O.B. Ona, P.W. Ayers, M. Van Raemdonck, P. Bultinck, D. Van Neck

Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods

Theoretical Chemistry Accounts 135 (6), 153 (2016)

http://dx.doi.org/10.1007/s00214-016-1905-x

M. Filippousi, S. Turner, K. Leus, P.I. Siafaka, E.D. Tseligka, M. Vandichel, S.G. Nanaki, I.S. Vizirianakis, D.N. Bikiaris, P. Van der Voort, G. Van Tendeloo

Biocompatible Zr-based nanoscale MOFs coated with modified poly (epsilon-caprolactone) as anticancer drug carriers

International Journal of Pharmaceutics 509, 1-2, 208-218 (2016)

http://dx.doi.org/10.1016/j.ijpharm.2016.05.048

F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan, M. Franco-Perez, C. Gonzalez-Espinoza, T.D. Kim, C. Lanssens, A.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cárdenas, T. Verstraelen, P.W. Ayers

An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order

Chemical Physics Letters 660, 307–312 (2016)

http://dx.doi.org/10.1016/j.cplett.2016.07.039

T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers

Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development

Journal of Chemical Theory and Computation (JCTC) 12(8), 3894-3912 (2016)

http://dx.doi.org/10.1021/acs.jctc.6b00456

K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I.E. Castelli, S.J. Clark, A. Dal Corso, S. de Gironcoli, T. Deutsch, J.K. Dewhurst, I. Di Marco, C. Draxl, M. Dułak, O. Eriksson, J.A. Flores-Livas, K.F. Garrity, L. Genovese, P. Giannozzi, M. Giantomassi, S. Goedecker, X. Gonze, O. Grånäs, E.K.U. Gross, A. Gulans, F. Gygi, D.R. Hamann, P.J. Hasnip, N.A.W. Holzwarth, D. Iușan, D.B. Jochym, F. Jollet, D. Jones, G. Kresse, K. Koepernik, E. Küçükbenli, Y.O. Kvashnin, I.L.M. Locht, S. Lubeck, M. Marsman, N. Marzari, U. Nitzsche, L. Nordström, T. Ozaki, L. Paulatto, C.J. Pickard, W. Poelmans, M.I.J. Probert, K. Refson, M. Richter, G.-M. Rignanese, S. Saha, M. Scheffler, M. Schlipf, K. Schwarz, S. Sharma, F. Tavazza, P. Thunström, A. Tkatchenko, M. Torrent, D. Vanderbilt, M.J. van Setten, V. Van Speybroeck, J.M. Wills, J.R. Yates, G.-X. Zhang, S. Cottenier

Reproducibility in density functional theory calculations of solids

Science 351 (6280), 1415-aad3000-7 (2016)

http://dx.doi.org/10.1126/science.aad3000

S.L. Moors, B. Brigou, D. Hertsen, P. Balazs, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft

Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia

Journal of Organic Chemistry 81 (4), 1635-1644 (2016)

http://dx.doi.org/10.1021/acs.joc.5b02794

G. Acke, S. De Baerdemacker, P. Claeys, M. Van Raemdonck, W. Poelmans, D. Van Neck, P. Bultinck

Maximum probability domains for Hubbard models

Molecular Physics 114 (7-8), 1392-1405 (2016)

http://dx.doi.org/10.1080/00268976.2016.1153742

W. Poelmans, M. Van Raemdonck, B. Verstichel, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Alcoba, P. Bultinck, D. Van Neck

Variational optimization of the second order density matrix corresponding to a seniority-zero configuration interaction wave function

Journal of Chemical Theory and Computation (JCTC) 11 (9), 4064–4076 (2015)

http://dx.doi.org/10.1021/acs.jctc.5b00378

M. Van Raemdonck, D. Alcoba, W. Poelmans, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Van Neck, P. Bultinck

Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions

Journal of Chemical Physics 143 (10), 104106 (2015)

http://dx.doi.org/10.1063/1.4930260

K. Leus, P. Concepcion, M. Vandichel, M. Meledina, A. Grirrane, D. Esquivel, S. Turner, D. Poelman, M. Waroquier, V. Van Speybroeck, G. Van Tendeloo, H. Garcia, P. Van der Voort

Au@UiO-66: a base free oxidation catalyst

RSC Advances 5 (29), 22334–22342 (2015)

http://dx.doi.org/10.1039/C4RA16800C

S. Wouters, W. Poelmans, S. De Baerdemacker, P.W. Ayers, D. Van Neck

CheMPS2: Improved DMRG-SCF routine and correlation functions

Computer Physics Communications 191, 235-237 (2015)

http://dx.doi.org/10.1016/j.cpc.2015.01.007

T. Verstraelen, P. Bultinck

Can The Electronegativity Equalization Method Predict Spectroscopic Properties?

Spectrochimica Acta Part A (Mol. & biomol.) 136 A, 76–80 (2015)

http://dx.doi.org/10.1016/j.saa.2013.10.124

D.R. Alcoba, A. Torre, L. Lain, O.B. Ona, P. Capuzzi, M. Van Raemdonck, P. Bultinck, D. Van Neck

A hybrid configuration interaction treatment based on seniority number and excitation schemes

Journal of Chemical Physics 141 (24), 244118 (2014)

http://dx.doi.org/10.1063/1.4904755

T. Verstraelen, S. Vandenbrande, P.W. Ayers

Direct Computation of Parameters for Accurate Polarizable Force Fields

Journal of Chemical Physics 141, 194144 (2014)

http://dx.doi.org/10.1063/1.4901513

K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck

Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function

Journal of Chemical Theory and Computation (JCTC) 10 (11), 4873-4882 (2014)

http://dx.doi.org/10.1021/ct500759q

D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche

Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects

Journal of Materials Chemistry A 2 (3), 13723-13737 (2014)

http://dx.doi.org/10.1039/c4ta02449d

E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers

The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1

Journal of Physical Chemistry B 118 (33), 9871-9880 (2014)

http://dx.doi.org/10.1021/jp505638w

K. Boguslawski, P. Tecmer, P.A. Limacher, P.A. Johnson, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck

Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal

Journal of Chemical Physics 140 (21), 214114 (2014)

http://dx.doi.org/10.1063/1.4880820

K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck

Efficient description of strongly correlated electrons with mean-field cost

Physical Review B 89 (20), 201106 (2014)

http://dx.doi.org/10.1103/PhysRevB.89.201106

S. Wouters, W. Poelmans, P.W. Ayers, D. Van Neck

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Computer Physics Communications 185 (6), 1501-1514 (2014)

http://dx.doi.org/10.1016/j.cpc.2014.01.019

P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals

Physical Chemistry Chemical Physics (PCCP) 16 (11), 5061-5065 (2014)

http://dx.doi.org/10.1039/c3cp53301h

P. Tecmer, K. Boguslawski, P.A. Johnson, P.A. Limacher, M. Chan, T. Verstraelen, P.W. Ayers

Assessing The Accuracy Of New Geminal-Based Approaches

Journal of Physical Chemistry A 118 (39), 9058–9068 (2014)

http://dx.doi.org/10.1021/jp502127v

P.A. Limacher, T.D. Kim, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck

The influence of orbital rotation on the energy of closed-shell wavefunctions

Molecular Physics 112 (5-6), 853-862 (2014)

http://dx.doi.org/10.1080/00268976.2013.874600

D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, I. Van Driessche, P. Bultinck

Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence

Journal of the American Ceramic Society 97 (1), 258-266 (2014)

http://dx.doi.org/10.1111/jace.12650

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WOG Kwantumchemie

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Project publications (A1)

Postscript First

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Preface First

Preface Second

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