Alliantie (DEF09)

Alliantie (DEF09)

Content

This is a debugging block

SAP ref.

I/00048/02

Promotor(s)

D. Van Neck, M. Waroquier

Description

DEF09/ALO/002

Alliantieonderzoeksgroep
Kwantumchemie - Moleculaire Modellering (KCMM)

Attachments (ZAP restricted field)

Alliantie DEF09 ALO 002.pdf

Project publications (A1)

S. Rabi, A.H.G. Patel, S.K. Burger, T. Verstraelen, P.W. Ayers

Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM

Structural Chemistry 28 (5), 1501-1511 (2017)

https://doi.org/10.1007/s11224-017-0982-3

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

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

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

Project related conferences, workshops, meetings & stays

Symposium on Molecular Electrostatic Potentials

Wed, 22/10/2014

Participants: T. Verstraelen

Visit to McMaster University

Sat, 27/09/2014 to Wed, 01/10/2014

Participants: S. De Baerdemacker, D. Van Neck

DFTM2012

Sun, 01/04/2012 to Fri, 06/04/2012

Participants: K. Lejaeghere, L. Vanduyfhuys, K. Rijpstra, W. Poelmans, K. Hemelsoet, T. De Meyer, M. Waroquier, D. Van Neck, V. Van Speybroeck, B. Verstichel, M. Degroote, M. Van Houteghem, W. Dewitte

QCB10

Fri, 10/02/2012

Participants: T. De Meyer, D. Hertsen, S. Catak, K. Lejaeghere

DFT-2011

Mon, 29/08/2011 to Mon, 05/09/2011

Participants: H. Goossens

WOG A1-publications

The FWO Research Network Quantum Chemistry: fundamental and applied aspects of Density Functional Theory

Variational Hirshfeld Partitioning: General Framework and the Additive Variational Hirshfeld Partitioning Method , F. Heidar-Zadeh, C. Castillo-Orellana, M. Van Zyl, L. Pujal, T. Verstraelen, P. Bultinck, E. Vohringer-Martinez, P. W. Ayers , Journal of Chemical Theory and Computation , 20(22), pp.9939--9953 , 2024

GBasis: A Python library for evaluating functions, functionals, and integrals expressed with Gaussian basis functions , T.D. Kim, L. Pujal, M. Richer, M. Van Zyl, M. Martinez-Gonzales, A. Tehrani, V. Chuiko, G. Sánchez-Díaz, W. Sanchez, W. Adams, X. Huang, B.D. Kelly, E. Vohringer-Martinez, T. Verstraelen, F. Heidar-Zadeh, P.W. Ayers , The Journal of Chemical Physics , 161(4), 042503 , 2024

Evaluation of Green Biobased Plasticizers in Poly(vinyl chloride): Sustainability, Thermal Behavior, Mechanical Properties and Durability , A. De Bruyne, K. Cérdan, G. O'Rourke, W. Stuyck, J. Leinders, M. Denayer, J. Vekeman, F. De Proft, P. Van Puyvelde, D.E. De Vos , ACS Applied Polymer Materials , 6, 11, 6831-6842 , 2024 , IF: 5.0 , Q1

Grid: A Python library for molecular integration, interpolation, differentiation, and more , A. Tehrani, X.D. Yang, M. Martinez-Gonzales, L. Pujal, R. Hernández-Esparza, M. Chan, E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers, F. Heidar-Zadeh , The Journal of Chemical Physics , 160(17), 172503 , 2024

New Tricarboxylate Plasticizers for Use in Polylactic Acid: Synthesis, Thermal Behavior, Mechanical Properties and Durability , A. De Bruyne, K.C. Gómez, G. O'Rourke, M. Denayer, J. Vekeman, F. De Proft, W. Stuyck, J. Leinders, P. Van Puyvelde, D. De Vos , Journal of Polymers and the Environment , 32, 4483-4495 , 2024 , IF: 5.3 , Q1

Total Revalorization of High Impact Polystyrene (HIPS): Enhancing Styrene Recovery and Upcycling of the Rubber Phase , N.S. Giakoumis, C. Vos, K. Janssens, J. Vekeman, M. Denayer, F. De Proft, C. Marquez, D.E. De Vos , Green Chemistry , 26, 340-352 , 2024 , IF: 9.8 , Q1

The Electrophilic Aromatic Bromination of Benzenes: Mechanistic and Regioselective Insights from Density Functional Theory , X. Deraet, E. Desmedt, R. Van Lommel, V. Van Speybroeck, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 25, 28581 - 28594 , 2023

Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry , T. D. Kim, M. Richer, G. Sánchez-Díaz, F. Heidar-Zadeh, T. Verstraelen, R.A. Miranda-Quintana, P.W. Ayers , Journal of Computational Chemistry , 44, 5, 697-709 , 2022 , IF: 3.759 , 88/179 [Q2] [+]

Synergistic Effects in the Activity of Nano-Transition-Metal clusters Pt12M (M = Ir, Ru or Rh) for NO dissociation , J. Vekeman, Q. Wang, X. Deraet, D. Bazin, F. De Proft, H. Guesmi, F. Tielens , ChemPhysChem , 23, 21, e202200740 , 2022 , IF: 3.151

A Sustainable Way of Recycling Polyamides: Dissolution and Ammonolysis of Polyamides to Diamines and Diamides Using Ammonia and Biosourced Glycerol , W. Stuyck, K. Janssens, M. Denayer, F. De Schouwer, R. Coeck, K.V. Bernaerts, J. Vekeman, F. De Proft , Green Chemistry , 24, 6923-6930 , 2022 , IF: 11.034

Constrained iterative Hirshfeld charges: A variational approach , L. Pujal, M. Van Zyl, E. Vohringer-Martinez, T. Verstraelen, P. Bultinck, P.W. Ayers, F. Heidar-Zadeh , Journal of Chemical Physics , Volume 156, Issue 19 , 2022 , IF: 3.608 , 77/165 [Q2]

Nanostructured Materials and Heterogeneous Catalysis: A Succint Review Regarding DeNox Catalysis , D. Bazin, J. Vekeman, Q. Wang, X. Deraet, F. De Proft, H. Guesmi, F. Tielens , Comptes Rendus. Chimie , 25, S3, 163 , 2022 , IF: 3.117

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions , M. Bocus, L. Vanduyfhuys, F. De Proft, B.M. Weckhuysen, V. Van Speybroeck , JACS Au (Journal of the American Chemical Society) , 2, 2, 502-514 , 2022

Towards a Predictive Model for Polymer Solubility using the Noncovalent Interaction Index: Polyethylene as a Case Study , M. Denayer, J. Vekeman, F. Tielens, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 2021 , IF: 3.676

Towards a Predictive Model for Polymer Solubility Using the Noncovalent Interaction Index: Polyethylene as a Case Study , M. Denayer*, J. Vekeman*, F. Tielens, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 2021 , IF: 3.676

Towards a Predictive Model for Polymer Solubility Using the Noncovalent Interaction Index: Polyethylene as a Case Study , M. Denayer, J. Vekeman, F. Tielens, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 23, 25374-25387 , 2021 , IF: 3.676

Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation , X. Deraet, J. Turek, M. Alonso, F. Tielens, S. Cottenier, P.W. Ayers, B.M. Weckhuysen, F. De Proft , Chemistry - A European Journal , 27, 19 , 6050-6063 , 2021 , IF: 5.02 , 64/179 [Q2] [+]

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files , T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly, L. Macaya, F. Meng, M. Richer, R. Hernández-Esparza, X. D. Yang, M. Chan, T. D. Kim, M. Cools-Ceuppens, V. Chuiko, E. Vohringer-Martinez, P.W. Ayers, F. Heidar-Zadeh , Journal of Computational Chemistry , 45, 6, 458--464 , 2021 , IF: 3.672 , 88/179 [Q2] [+]

Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes , F. Heidar-Zadeh, P.W. Ayers, T. Verstraelen, I. Vinogradov, E. Vohringer-Martinez, P. Bultinck , Journal of Physical Chemistry A , 112 (17) 4219-4245 , 2018 , IF: 2.836 , 69/147 [Q2]

Method for making 2-electron response reduced density matrices approximately N-representable , C. Lanssens, Paul W. Ayers, D. Van Neck, S. De Baerdemacker, K. Gunst, P. Bultinck , Journal of Chemical Physics , 148, 8, 084104 , 2018 , IF: 2.965 , 10/35[Q2]

Exploring the substrate selectivity of human sEH and M. tuberculosis EHB using QM/MM , S. Rabi, A.H.G. Patel, S.K. Burger, T. Verstraelen, P.W. Ayers , Structural Chemistry , 28 (5), 1501-1511 , 2017 , IF: 1.582 , 94/166 [Q3] [+]

The local response of global descriptors , F. Heidar-Zadeh, S. Fias, E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers , Theoretical Chemistry Accounts , 136 (1), 19 , 2017 , IF: 1.890 , 86/145 [Q3] [+]

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach , O.B. Ona, O. De Clercq, D.R. Alcoba, A. Torre, L. Lain, D. Van Neck, P. Bultinck , ChemPhysChem , 17 (18), 2881–2889 , 2016 , IF: 3.138 , 8/35 [Q1] [+]

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory , F. Heidar-Zadeh, R.A. Miranda-Quintana, T. Verstraelen, P. Bultinck, P.W. Ayers, A. Buekenhoudt , Journal of Chemical Theory and Computation (JCTC) , 12 (12), 5777–5787 , 2016 , IF: 5.301 , 5/35 [Q1] [+]

Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods , D.R. Alcoba, A. Torre, L. Lain, G. Massaccesi, O.B. Ona, P.W. Ayers, M. Van Raemdonck, P. Bultinck, D. Van Neck , Theoretical Chemistry Accounts , 135 (6), 153 , 2016 , IF: 1.806 , 92/144 [Q3] [+]

Biocompatible Zr-based nanoscale MOFs coated with modified poly (epsilon-caprolactone) as anticancer drug carriers , 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 , International Journal of Pharmaceutics , 509, 1-2, 208-218 , 2016 , IF: 3.994 , 43/253 [Q1] [+]

An Explicit Approach to Conceptual Density Functional Theory Descriptors of Arbitrary Order , 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 , Chemical Physics Letters , 660, 307–312 , 2016 , IF: 1.860 , 19/35 [Q3] [+]

Minimal Basis Iterative Stockholder: Atoms-in-Molecules for Force-Field Development , T. Verstraelen, S. Vandenbrande, F. Heidar-Zadeh, L. Vanduyfhuys, V. Van Speybroeck, M. Waroquier, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 12(8), 3894-3912 , 2016 , IF: 5.301 , 5/35 [Q1] [+] [+]

Influence of solvation and dynamics on the mechanism and kinetics of nucleophilic aromatic substitution reactions in liquid ammonia , S.L. Moors, B. Brigou, D. Hertsen, P. Balazs, P. Geerlings, V. Van Speybroeck, S. Catak, F. De Proft , Journal of Organic Chemistry , 81 (4), 1635-1644 , 2016 , IF: 4.785 , 7/59 [Q1] [+]

Maximum probability domains for Hubbard models , G. Acke, S. De Baerdemacker, P. Claeys, M. Van Raemdonck, W. Poelmans, D. Van Neck, P. Bultinck , Molecular Physics , 114 (7-8), 1392-1405 , 2016 , IF: 1.837 , 20/35 [Q1] [+]

Variational optimization of the second order density matrix corresponding to a seniority-zero configuration interaction wave function , W. Poelmans, M. Van Raemdonck, B. Verstichel, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Alcoba, P. Bultinck, D. Van Neck , Journal of Chemical Theory and Computation (JCTC) , 11 (9), 4064–4076 , 2015 , IF: 5.301 , 5/35 [Q1] [+]

Polynomial scaling approximations and Dynamic Correlation Corrections to Doubly Occupied Configuration Interaction wave functions , M. Van Raemdonck, D. Alcoba, W. Poelmans, S. De Baerdemacker, A. Torre, L. Lain, G. Massaccesi, D. Van Neck, P. Bultinck , Journal of Chemical Physics , 143 (10), 104106 , 2015 , IF: 2.894 , 9/35 [Q2] [+]

Au@UiO-66: a base free oxidation catalyst , 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 , RSC Advances , 5 (29), 22334–22342 , 2015 , IF: 3.289 , 48/163 [Q1] [+]

More insight in multiple bonding with valence bond theory , K. Hendrickx, B. Braida, P. Bultinck, P. C. Hiberty , Computational and Theoretical Chemistry , 1053, pp. 180-188 , 2015 , IF: 1.368 , 96/136 [Q3] [+]

On the convergence of atomic charges with the size of the enzymatic environment , D.E.P. Vanpoucke, J. Olah, F. De Proft, V. Van Speybroeck, G. Roos , Journal of Chemical Information and Modeling (JCIM) , Volume 55 Issue 3 page 564–571 , 2015 , IF: 3.657 , 6/143 [Q1] [+]

Can The Electronegativity Equalization Method Predict Spectroscopic Properties? , T. Verstraelen, P. Bultinck , Spectrochimica Acta Part A (Mol. & biomol.) , 136 A, 76–80 , 2015 , IF: 2.653 , 13/43 [Q2] [+]

CheMPS2: Improved DMRG-SCF routine and correlation functions , S. Wouters, W. Poelmans, S. De Baerdemacker, P.W. Ayers, D. Van Neck , Computer Physics Communications , 191, 235-237 , 2015 , IF: 3.635 , 1/53 [Q1] [+]

A hybrid configuration interaction treatment based on seniority number and excitation schemes , D.R. Alcoba, A. Torre, L. Lain, O.B. Ona, P. Capuzzi, M. Van Raemdonck, P. Bultinck, D. Van Neck , Journal of Chemical Physics , 141 (24), 244118 , 2014 , IF: 2.952 , 8/34 [Q1] [+]

Direct Computation of Parameters for Accurate Polarizable Force Fields , T. Verstraelen, S. Vandenbrande, P.W. Ayers , Journal of Chemical Physics , 141, 194144 , 2014 , IF: 2.952 , 8/34 [Q1] [+]

Non-Variational Orbital Optimization Techniques for the AP1roG Wave Function , K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Journal of Chemical Theory and Computation (JCTC) , 10 (11), 4873-4882 , 2014 , IF: 5.498 , 5/34 [Q1] [+]

Aliovalent doping of CeO2: DFT study of oxidation state and vacancy effects , D.E.P. Vanpoucke, P. Bultinck, S. Cottenier, V. Van Speybroeck, I. Van Driessche , Journal of Materials Chemistry A , 2 (3), 13723-13737 , 2014 , IF: 7.443 , 5/88 [Q1] [+]

The Influence of Ser-154, Cys-113, and the Phosphorylated Threonine Residue on the Catalytic Reaction Mechanism of Pin1 , E. Vohringer-Martinez, T. Verstraelen, P.W. Ayers , Journal of Physical Chemistry B , 118 (33), 9871-9880 , 2014 , IF: 3.302 , 44/139 [Q2] [+]

Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal , K. Boguslawski, P. Tecmer, P.A. Limacher, P.A. Johnson, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Journal of Chemical Physics , 140 (21), 214114 , 2014 , IF: 2.952 , 8/34 [Q1]

CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry , S. Wouters, W. Poelmans, P.W. Ayers, D. Van Neck , Computer Physics Communications , 185 (6), 1501-1514 , 2014 , IF: 3.112 , 1/54 [Q1] [+] [+]

Simple and inexpensive perturbative correction schemes for antisymmetric products of nonorthogonal geminals , P.A. Limacher, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck , Physical Chemistry Chemical Physics (PCCP) , 16 (11), 5061-5065 , 2014 , IF: 4.493 , 6/34 [Q1] [+]

Efficient description of strongly correlated electrons with mean-field cost , K. Boguslawski, P. Tecmer, P.W. Ayers, P. Bultinck, S. De Baerdemacker, D. Van Neck , Physical Review B , 89 (20), 201106 , 2014 , IF: 3.736 , 14/67 [Q1] [+]

Assessing The Accuracy Of New Geminal-Based Approaches , P. Tecmer, K. Boguslawski, P.A. Johnson, P.A. Limacher, M. Chan, T. Verstraelen, P.W. Ayers , Journal of Physical Chemistry A , 118 (39), 9058–9068 , 2014 , IF: 2.693 , 10/34 [Q2] [+] [+]

The influence of orbital rotation on the energy of closed-shell wavefunctions , P.A. Limacher, T.D. Kim, P.W. Ayers, P.A. Johnson, S. De Baerdemacker, D. Van Neck, P. Bultinck , Molecular Physics , 112 (5-6), 853-862 , 2014 , IF: 1.720 , 18/34 [Q3] [+]

Reactivity of CO on carbon covered cobalt surfaces in Fischer-Tropsch Synthesis , L. Joos, I. Filot, S. Cottenier, E. Hensen, M. Waroquier, V. Van Speybroeck, R.A. van Santen , Journal of Physical Chemistry C , 118 (10), 5317–5327 , 2014 , IF: 4.772 , 32/259 [Q1] [+]

Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, I. Van Driessche, P. Bultinck , Journal of the American Ceramic Society , 97 (1), 258-266 , 2014 , IF: 2.610 , 3/26 [Q1] [+]

Trans Effect and Trans Influence: Repulsion, rather than Competition for Donation , B. Pinter, V. Van Speybroeck, M. Waroquier, P. Geerlings, F. De Proft , Physical Chemistry Chemical Physics (PCCP) , 15 (40), 17354-17365 , 2013 , IF: 4.198 , 5/33 [Q1] [+]

Cationic ring-opening polymerization of 2-propyl-2-oxazolines: Understanding structural effects on polymerization behavior based on molecular modeling , H. Goossens, S. Catak, M. Glassner, V. De La Rosa, B. Monnery, F. De Proft, V. Van Speybroeck, R. Hoogenboom , ACS Macro Letters , 2, 651-654 , 2013 , IF: 5.242 , 6/82 [Q1] [+]

First-principles study of possible shallow donors in ZnAl2 O4 spinel , H. Dixit, N. Tandon, S. Cottenier, R. Saniz, D. Lamoen, B. Partoens , Physical Review B , 87 (17), 174101 , 2013 , IF: 3.664 , 14/67 [Q1] [+]

Hirshfeld-E partitioning: AIM charges with an improved trade-off between robustness and accurate electrostatics , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 9 (5), 2221–2225 , 2013 , IF: 5.310 , 3/33 [Q1] [+]

Extending Hirshfeld-I to bulk and periodic materials , D.E.P. Vanpoucke, P. Bultinck, I. Van Driessche , Journal of Computational Chemistry , Volume 34, Issue 5, pages 405-417 , 2013 , IF: 4.583 , 11/56 [Q1]

Reply to ‘comment on “extending hirshfeld-I to bulk and periodic materials”’ , D.E.P. Vanpoucke, I. Van Driessche, P. Bultinck , Journal of Computational Chemistry , Volume 34, Issue 5, pages 422-427 , 2013 , IF: 4.583 , 11/56 [Q1]

The sharp-G N-representability condition , P.A. Johnson, P.W. Ayers, B. Verstichel, D. Van Neck, H. van Aggelen , Computational and Theoretical Chemistry , 1003 (2013), 32-36 , 2013 , IF: 1.368 , 96/136 [Q3] [+]

A New Mean-Field Method Suitable for Strongly Correlated Electrons: Computationally Facile Antisymmetric Products of Nonorthogonal Geminals , P.A. Limacher, P.W. Ayers, S. De Baerdemacker, D. Van Neck, P. Bultinck , Journal of Chemical Theory and Computation (JCTC) , 9 (3), 1394-1401 , 2013 , IF: 5.310 , 3/33 [Q1] [+] [+]

ACKS2: Atom-Condensed Kohn-Sham DFT approximated to second order , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Journal of Chemical Physics , 138 (7), 07408 , 2013 , IF: 3.122 , 8/33 [Q1] [+]

Extensive v2DM study of the one-dimensional Hubbard model for large lattice sizes: Exploiting translational invariance and parity , B. Verstichel, H. van Aggelen, W. Poelmans, S. Wouters, D. Van Neck , Computational and Theoretical Chemistry , 1003 (2013), 12-21 , 2013 , IF: 1.368 , 96/136 [Q3] [+]

Extended random phase approximation method for atomic excitation energies from correlated and variationally optimized second-order density matrices , H. van Aggelen, B. Verstichel, G. Acke, M. Degroote, P. Bultinck, P.W. Ayers, D. Van Neck , Computational and Theoretical Chemistry , 1003 (2013), 50-54 , 2013 , IF: 1.368 , 96/136 [Q4] [+]

A size-consistent approach to strongly correlated systems using a generalized antisymmetrized product of nonorthogonal geminals , P.A. Johnson, P.W. Ayers, P.A. Limacher, S. De Baerdemacker, D. Van Neck, P. Bultinck , Computational and Theoretical Chemistry , 1003 (2013), 101-113 , 2013 , IF: 1.368 , 96/136 [Q3] [+]

Aqueous CSD approach for the growth of novel, lattice-tuned LaxCe1-xOδ epitaxial layers , V. Narayanan, P. Lommens, K. De Buysser, D.E.P. Vanpoucke, R. Hühne, L. Molina, G. Van Tendeloo, P. Van der Voort, I. Van Driessche , Journal of Materials Chemistry , 22 (17), 8476-8483 , 2012

Design of zeolite by inverse sigma transformation , E. Verheyen, L. Joos, K. Van Havenbergh, N. Kasian, E. Gobechiya, K. Houthoofd, M. Hinterstein, E. Breynaerts, V. Van Speybroeck, M. Waroquier, S. Bals, G. Van Tendeloo, C. Kirschhock, J.A. Martens , Nature Materials , 11 (12), 1059-1064 , 2012 , IF: 35.749 , 1/239 [Q1] [+] [+]

On induced current density in the perylene/bisanthrene homologous series , S. Radenkovic, P. Bultinck, I. Gutman, J. Durdevic , Chemical Physics Letters , 552, 151-155 , 2012

Tuning of CeO2 buffer layers for coated superconductors through doping , D.E.P. Vanpoucke, S. Cottenier, V. Van Speybroeck, P. Bultinck, I. Van Driessche , Applied Surface Science , 260, 32-35 , 2012 , IF: 2.112 , 2/17 [Q1] [+]

Local aromaticity of the five-membered rings in acenaphthylene derivatives , S. Radenkovic, J. Durdevic, P. Bultinck , Physical Chemistry Chemical Physics (PCCP) , 14 (40), 14097-14078 , 2012

The Conformational Sensitivity of Iterative Stockholder Partitioning Schemes , T. Verstraelen, P.W. Ayers, V. Van Speybroeck, M. Waroquier , Chemical Physics Letters , 545, 138-143 , 2012 , IF: 2.145 , 13/34 [Q2] [+]

Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method , A. Cedillo, D. Van Neck, P. Bultinck , Theoretical Chemistry Accounts , 131(6), 1227 , 2012 , IF: 2.233 , 62/134 [Q2] [+]

Variational two-particle density matrix calculation for the Hubbard model below half filling using spin-adapted lifting conditions , B. Verstichel, H. van Aggelen, W. Poelmans, D. Van Neck , Physical Review Letters , 108 (21), 213001 , 2012 , IF: 7.943 , 5/83 [Q1] [+]

Longitudinal static optical properties of hydrogen chains: finite field extrapolations of matrix product state calculations , S. Wouters, P.A. Limacher, D. Van Neck, P.W. Ayers , Journal of Chemical Physics , 136, 134110 , 2012 , IF: 3.164 , 8/34 [Q1] [+]

Electronic structure of transparent oxides with the Tran–Blaha modified Becke–Johnson potential , H. Dixit, R. Saniz, S. Cottenier, D. Lamoen, B. Partoens , Journal of Physics: Condensed Matter , 24 (20), 205503 , 2012 , IF: 2.355 , 20/68 [Q2] [+]

Automated Parametrization of AMBER Force Field Terms from Vibrational Analysis with a Focus on Functionalizing Dinuclear Zinc(II) Scaffolds , S.K. Burger, M. Lacasse, T. Verstraelen, J.A. Drewry, P.T. Gunning, P.W. Ayers , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 554-562 , 2012 , IF: 5.309 , 3/34 [Q1] [+]

Assessment of atomic charge models for gas-phase computations on polypeptides , T. Verstraelen, E. Pauwels, F. De Proft, V. Van Speybroeck, P. Geerlings, M. Waroquier , Journal of Chemical Theory and Computation (JCTC) , 8 (2), 661-676 , 2012 , IF: 5.309 , 3/34 [Q1] [+]

Stockholder Projector Analysis: a Hilbert-space partitioning of the molecular one-electron density matrix with orthogonal projectors , D. Vanfleteren, D. Van Neck, P. Bultinck, P.W. Ayers, M. Waroquier , Journal of Chemical Physics , 136, 014107 , 2012 , IF: 3.164 , 8/34 [Q1] [+]

Considerations on describing non-singlet spin states in variational second order density matrix methods , H. van Aggelen, B. Verstichel, P. Bultinck, D. Van Neck, P.W. Ayers , Journal of Chemical Physics , 136, 014110 , 2012 , IF: 3.164 , 8/34 [Q1] [+]

Influence of electron correlation and degeneracy on the Fukui matrix and extension of frontier molecular orbital theory to correlated quantum chemical methods , P. Bultinck, D. Van Neck, G. Acke, P.W. Ayers , Physical Chemistry Chemical Physics (PCCP) , 14, 2408-2416 , 2012 , IF: 3.829 , 6/34 [Q1] [+]

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