Works by Alsenoy, C.

Results: 38

DFT and molecular docking studies of self-assembly of sulfone analogues and graphene.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 10, p. 1, doi. 10.1007/s00894-020-04546-7

By:

Al-Otaibi, Jamelah S.;
Almuqrin, Aljawhara H.;
Mary, Y. Sheena;
Mary, Y. Shyma;
Alsenoy, C. Van

Publication type:

Article

A novel approach simulating pressure on square ice clusters.

Published in:

Physics & Chemistry of Liquids, 2016, v. 54, n. 2, p. 268, doi. 10.1080/00319104.2015.1105191

By:

Van Alsenoy, C.;
March, N.H.;
Blockhuys, F.

Publication type:

Article

The importance of fully quantitative non-local treatments of exchange energy in Density Functional Theory of atoms, molecules and clusters, characterised by strongly inhomogeneous electron liquids.

Published in:

Physics & Chemistry of Liquids, 2009, v. 47, n. 2, p. 225, doi. 10.1080/00319100802671127

By:

March, N.H.;
Van Alsenoy, C.

Publication type:

Article

X-ray scattering factor of the inhomogeneous electron liquid in the ground state of the Ne atom: contribution of the exchange-correlation potential.

Published in:

Physics & Chemistry of Liquids, 2008, v. 46, n. 6, p. 676, doi. 10.1080/00319100802239479

By:

Van Alsenoy, C.;
March, N.H.

Publication type:

Article

Lowdin correlation energy density of the inhomogeneous electron liquid in some closed-shell molecules at equilibrium geometry.

Published in:

Physics & Chemistry of Liquids, 2008, v. 46, n. 5, p. 484, doi. 10.1080/00319100701790069

By:

Grassi, A.;
Lombardo, G.M.;
Angilella, G.G.N.;
Forte, G.;
March, N.H.;
Van Alsenoy, C.;
Pucci, R.

Publication type:

Article

Proposal for extraction of the exchange correlation potential of DFT from X-ray scattering measurements on the 'almost spherical' inhomogeneous electron liquids in CH4 and [image omitted].

Published in:

Physics & Chemistry of Liquids, 2007, v. 45, n. 4, p. 409, doi. 10.1080/00319100701311403

By:

March, N. H.;
Van Alsenoy, C.

Publication type:

Article

Non-locality in the exchange energy density of the inhomogeneous electron liquids in H2O, NH3 and CH4 treated by Hartree–Fock theory.

Published in:

Physics & Chemistry of Liquids, 2007, v. 45, n. 1, p. 15, doi. 10.1080/00319100601039500

By:

Van Alsenoy, C.;
March, N. H.

Publication type:

Article

Interaction of a hydrogen molecule with a water cage (H2O)8.

Published in:

Physics & Chemistry of Liquids, 2005, v. 43, n. 5, p. 441, doi. 10.1080/00319100500184043

By:

Howard, I. A.;
Angilella, G. G. N.;
March, N. H.;
Van Alsenoy, C.

Publication type:

Article

Vibrational frequencies of (H 2 O) n and (D 2 O) n clusters for n = 2 and 8: possible relevance to inelastic neutron scattering of ice.

Published in:

Physics & Chemistry of Liquids, 2004, v. 42, n. 4, p. 403, doi. 10.1080/00319100410001697855

By:

Howard *, I.A.;
Angilella, G.G.N.;
March, N.H.;
Van Alsenoy, C.

Publication type:

Article

Phenylene vinylene oligomers studied by theoretical methods: Joint analysis of computational and x-ray results of the configurational isomers of 1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene.

Published in:

Journal of Computational Chemistry, 1996, v. 17, n. 10, p. 1245, doi. 10.1002/(SICI)1096-987X(199608)17:10<1245::AID-JCC5>3.0.CO;2-N

By:

Wu, Guang;
Jacobs, S.;
Verbruggen, M. G.;
Lenstra, A. T. H.;
van Alsenoy, C.;
Geise, H. J.;
van Meervelt, L.

Publication type:

Article

The gradient-optimized geometry of haloperidol at the 4-21G level.

Published in:

Journal of Computational Chemistry, 1989, v. 10, n. 3, p. 302, doi. 10.1002/jcc.540100304

By:

Van Alsenoy, C.;
Lenstra, A. T. H.;
Geise, H. J.

Publication type:

Article

Ab initio calculations on large molecules: The multiplicative integral approximation.

Published in:

Journal of Computational Chemistry, 1988, v. 9, n. 6, p. 620, doi. 10.1002/jcc.540090607

By:

Van Alsenoy, C.

Publication type:

Article

The effect of electronegative atoms on the structures of hydrocarbons. ab initio calculations on molecules containing fluorine or (carbonyl) oxygen.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 5, p. 331, doi. 10.1002/jcc.540060502

By:

Allinger, Norman L.;
Schäfer, Lothar;
Siam, K.;
Klimkowski, V. J.;
Van Alsenoy, C.

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 42. Molecular geometries and conformational analysis of methylbutanoate.

Published in:

Journal of Computational Chemistry, 1985, v. 6, n. 1, p. 61, doi. 10.1002/jcc.540060110

By:

Schäfer, Lothar;
Klimkowski, V. J.;
Van Alsenoy, C.;
Ewbank, J. D.;
Scarsdale, J. N.

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 38. Structural and conformational investigations of propanoic, 2-methylpropanoic, and butanoic acid.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 5, p. 451, doi. 10.1002/jcc.540050505

By:

Siam, K.;
Klimkowski, V. J.;
Ewbank, J. D.;
Schäfer, Lothar;
Van Alsenoy, C.

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 30. Conformational analysis and molecular structures of propanal and butanal.

Published in:

Journal of Computational Chemistry, 1984, v. 5, n. 2, p. 122, doi. 10.1002/jcc.540050203

By:

Klimkowski, V. J.;
Van Nuffel, P.;
Van Den Enden, L.;
Van Alsenoy, C.;
Geise, H. J.;
Scarsdale, J. N.;
Schäfer, Lothar

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 17. The molecular structures of some strained cyclic hydrocarbons and estimates of their strain energies.

Published in:

Journal of Computational Chemistry, 1982, v. 3, n. 1, p. 53, doi. 10.1002/jcc.540030110

By:

Van Alsenoy, C.;
Scarsdale, J. N.;
Schäfer, Lothar

Publication type:

Article

Ab initio studies of structural features not easily amenable to experiment. 18. Conformational analysis and molecular structure of glycine methyl ester.

Published in:

Journal of Computational Chemistry, 1981, v. 2, n. 4, p. 410, doi. 10.1002/jcc.540020408

By:

Schäfer, Lother;
Van Alsenoy, C.;
Scarsdale, J. N.;
Klimkowski, V. J.;
Ewbank, J. D.

Publication type:

Article

On the applicability of the MINDO/3 method in studies of molecular structures in the vapor phase. Geometries, conformational energies, and vibrational amplitudes of alkenes and chloroalkanes.

Published in:

Journal of Computational Chemistry, 1981, v. 2, n. 1, p. 63, doi. 10.1002/jcc.540020112

By:

Van Hemelrijk, D.;
Versichel, W.;
Van Alsenoy, C.;
Geise, H. J.

Publication type:

Article

Conformational Dependence of Vibrational Spectra in Some Branched Octanes: 3,3- and 2,2-Dimethylhexanes.

Published in:

Spectroscopy Letters, 2008, v. 41, n. 2, p. 87, doi. 10.1080/00387010801943954

By:

Mouatarif, S.;
Van Alsenoy, C.;
Aboulmouhajir, A.

Publication type:

Article

Ab initio study of the reaction mechanism of ribonuclease A with cytidyl-3′,5′-adenosine. I. Geometry optimization of cytidyl-3′,5′-adenosine.

Published in:

Biopolymers, 1999, v. 50, n. 7, p. 697, doi. 10.1002/(SICI)1097-0282(199912)50:7<697::AID-BIP3>3.0.CO;2-1

By:

Peeters, Anik;
Van Alsenoy, C.

Publication type:

Article

Rotational invariance of INDO theories including d-orbitals into the basis set.

Published in:

International Journal of Quantum Chemistry, 1977, v. 11, n. 5, p. 705, doi. 10.1002/qua.560110502

By:

Figeys, H. P.;
Geerlings, P.;
Van Alsenoy, C.

Publication type:

Article

Hirshfeld partitioning of the electron density: Atomic dipoles and their relation with functional group properties.

Published in:

Journal of Computational Chemistry, 2003, v. 24, n. 4, p. 463, doi. 10.1002/jcc.10241

By:

Proft, F. De;
Vivas-Reyes, R.;
Peeters, A.;
Van Alsenoy, C.;
Geerlings, P.

Publication type:

Article

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density.

Published in:

Journal of Computational Chemistry, 2002, v. 23, n. 12, p. 1198, doi. 10.1002/jcc.10067

By:

De Proft, F.;
Van Alsenoy, C.;
Peeters, A.;
Langenaeker, W.;
Geerlings, P.

Publication type:

Article

The central role of the von Weizsäcker kinetic energy density in determining the energy functional of a model two-electron atom with harmonic confinement and inverse square interparticle repulsion.

Published in:

Journal of Mathematical Chemistry, 2013, v. 51, n. 6, p. 1561, doi. 10.1007/s10910-013-0164-5

By:

Geldof, D.;
Alsenoy, C.;
March, N.

Publication type:

Article

Positive ions of SiH: Jahn-Teller-like distortions for $${{\rm SiH}_{4}^{+}}$$ and eventually molecular collapse on further ionisation.

Published in:

Journal of Mathematical Chemistry, 2013, v. 51, n. 1, p. 117, doi. 10.1007/s10910-012-0067-x

By:

Van Alsenoy, C.;
March, N.

Publication type:

Article

Exchange energy density definitions from the optimized exchange-force, exemplified for non-relativistic Ne- and Ar-like atomic ions in the limit of large nuclear charge.

Published in:

Journal of Mathematical Chemistry, 2011, v. 49, n. 2, p. 335, doi. 10.1007/s10910-010-9741-z

By:

March, N.;
Krishtal, A.;
Van Alsenoy, C.;
Talman, J.

Publication type:

Article

4-[(4-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid, a newly synthesized amide with hydrophilic and hydrophobic segments: Spectroscopic characterization and investigation of reactive properties.

Published in:

Journal of the Serbian Chemical Society, 2018, v. 83, n. 1, p. 1, doi. 10.2298/JSC170103056M

By:

MARY, SHEENA Y.;
AL-ABDULLAH, EBTEHAL S.;
ALJOHAR, HAYA I.;
NARAYANA, B.;
NAYAK, PRAKASH S.;
SAROJINI, B. K.;
ARMAKOVIĆ, STEVAN;
ARMAKOVIĆ, SANJA J.;
VAN ALSENOY, C.;
EL-EMAM, ALI A.

Publication type:

Article

On the use of supermolecule model for calculation of Young's modulus of crystalline polymers.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 3, p. 425, doi. 10.1002/1097-461X(2000)80:3<425::AID-QUA12>3.0.CO;2-0

By:

Peeters, Anik;
Van Alsenoy, C.;
Zhang, M.‐L.;
Van Doren, V. E.

Publication type:

Article

Ab initio studies of crystal field effects. VII. Structure of 2,3-diketopiperazine using a 13-molecule cluster, a calculation involving 1092 basis functions.

Published in:

International Journal of Quantum Chemistry, 1993, v. 46, n. 1, p. 73, doi. 10.1002/qua.560460107

By:

Peeters, Anik;
Van Alsenoy, C.;
Lenstra, A. T. H.;
Geise, H. J.

Publication type:

Article

Conformational transitions and geometry differences between low-energy conformers of N-acetyl- N′-methyl alanineamide: An ab initio study at the 4-21G level with gradient relaxed geometries.

Published in:

Biopolymers, 1984, v. 23, n. 11, p. 2335, doi. 10.1002/bip.360231115

By:

Schäfer, Lothar;
Klimkowski, V. J.;
Momany, Frank A.;
Chuman, H.;
Van Alsenoy, C.

Publication type:

Article

Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 6, p. 1, doi. 10.1007/s00214-012-1243-6

By:

Geldof, D.;
Krishtal, A.;
Blockhuys, F.;
Alsenoy, C.

Publication type:

Article

Density functional crystal orbital study of cyano‐substituted poly(para‐phenylene‐vinylene) and poly(quinoxaline‐vinylene).

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1912, doi. 10.1002/qua.20937

By:

Bartha, F.;
Howard, I. A.;
Geerlings, P.;
Van Alsenoy, C.;
Vanderzande, D.;
Cleij, T. J.;
Bogár, F.

Publication type:

Article

Density Functional Theory and Quantum Similarity.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 6, p. 722, doi. 10.1002/qua.20329

By:

Geerlings, P.;
Boon, G.;
Van Alsenoy, C.;
De Proft, F.

Publication type:

Article

DFT study of polarizabilities and dipole moments of water clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 535, doi. 10.1002/qua.20308

By:

Yang, M.;
Senet, P.;
Van Alsenoy, C.

Publication type:

Article

Preface: X International Conference on the Applications of Density Functional Theory in Chemistry and Physics 7–12 September 2003, Brussels, Belgium.

Published in:

International Journal of Quantum Chemistry, 2005, v. 101, n. 5, p. 469, doi. 10.1002/qua.20301

By:

Geerlings, P.;
De Proft, F.;
Van Alsenoy, C.

Publication type:

Article

Ab initio investigation of the Young's modulus of polyamide-6 (It is with sadness that we report that Professor V. Van Doren passed away August 24, 2001.).

Published in:

International Journal of Quantum Chemistry, 2003, v. 91, n. 1, p. 32, doi. 10.1002/qua.10481

By:

Peeters, Anik;
Van Alsenoy, C.;
Bartha, F.;
Bogár, F.;
Zhang, M.‐L.;
Van Doren, V.

Publication type:

Article

Ab initio calculation of the Young's modulus of α-polyamides.

Published in:

International Journal of Quantum Chemistry, 2002, v. 87, n. 5, p. 303, doi. 10.1002/qua.10121

By:

Peeters, Anik;
Van Alsenoy, C.;
Bartha, F.;
Bogár, F.;
Zhang, M.‐L.;
Van Doren, V. E.

Publication type:

Article