AAAAAA

   
Results: 1-25 |
Results: 25
Boron B-12 cluster embedded in graphitic fragments
Authors: Peeters, A Van Alsenoy, C March, NH Klein, DJ Van Doren, VE
Citation: A. Peeters et al., Boron B-12 cluster embedded in graphitic fragments, J PHYS CH B, 105(43), 2001, pp. 10546-10553
Gas-phase conformations of 3-buten-2-ol from density-functional theoretical results together with electron-diffraction and vibrational spectroscopic data
Authors: Shishkov, IF Shlykov, S Rousseau, B Peng, ZH Van Alsenoy, C Geise, HJ Kataeva, ON Herrebout, WA Van der Veken, B
Citation: If. Shishkov et al., Gas-phase conformations of 3-buten-2-ol from density-functional theoretical results together with electron-diffraction and vibrational spectroscopic data, J PHYS CH A, 105(6), 2001, pp. 1039-1049
Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions
Authors: Bultinck, P Van Alsenoy, C Goeminne, A
Citation: P. Bultinck et al., Theoretical conformational analysis of 1,3-dimethoxypropane and 14-crown-4: Importance of stabilizing intramolecular interactions, J PHYS CH A, 105(40), 2001, pp. 9203-9210
Solids modeled by ab initio crystal field methods. Part 19. Structure of yellow and light yellow form of dimethyl 3,6-dichloro-2, 5-dihydroxyterephthalate
Authors: Peeters, A Lenstra, ATH Van Doren, VE Van Alsenoy, C
Citation: A. Peeters et al., Solids modeled by ab initio crystal field methods. Part 19. Structure of yellow and light yellow form of dimethyl 3,6-dichloro-2, 5-dihydroxyterephthalate, J MOL ST-TH, 546, 2001, pp. 17-24
Solids modeled by ab initio crystal field methods. Part 20. Charge transfer in white form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate
Authors: Peeters, A Lenstra, ATH Van Doren, VE Van Alsenoy, C
Citation: A. Peeters et al., Solids modeled by ab initio crystal field methods. Part 20. Charge transfer in white form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate, J MOL ST-TH, 546, 2001, pp. 25-32
Atomic charges from modified Voronoi polyhedra
Authors: Rousseau, B Peeters, A Van Alsenoy, C
Citation: B. Rousseau et al., Atomic charges from modified Voronoi polyhedra, J MOL ST-TH, 538, 2001, pp. 235-238
Trifluoromethoxy benzene in the gas phase studied by electron diffraction and spectroscopy supplemented with ab initio calculations
Authors: Shishkov, IF Geise, HJ Van Alsenoy, C Khristenko, LV Vilkov, LV Senyavian, VM Van der Veken, B Herrebout, W Lokshin, BV Garkusha, OG
Citation: If. Shishkov et al., Trifluoromethoxy benzene in the gas phase studied by electron diffraction and spectroscopy supplemented with ab initio calculations, J MOL STRUC, 567, 2001, pp. 339-360
Effect of plasticizer on thermodynamic properties of nylons: Model, phenomenology, and proposed experiments
Authors: Zhang, ML March, NH Peeters, A Van Alsenoy, C Van Doren, VE
Citation: Ml. Zhang et al., Effect of plasticizer on thermodynamic properties of nylons: Model, phenomenology, and proposed experiments, J APPL PHYS, 89(7), 2001, pp. 3627-3630
Acetic anhydride in the gas phase, studied by electron diffraction and infrared spectroscopy, supplemented with ab initio calculations of geometries and force fields
Authors: Wu, G Van Alsenoy, C Geise, HJ Sluyts, E Van der Veken, BJ Shishkov, IF Khristenko, LV
Citation: G. Wu et al., Acetic anhydride in the gas phase, studied by electron diffraction and infrared spectroscopy, supplemented with ab initio calculations of geometries and force fields, J PHYS CH A, 104(7), 2000, pp. 1576-1587
Conformational analysis of [12]aneN(4) (1,4,7,10-tetraazacyclododecane) and [14]aneN(4) (1,4,8,11-tetraazacyclotetradecane) using molecular mechanicsand ab initio methods
Authors: Bultinck, P Van Alsenoy, C Goeminne, A Van de Vondel, D
Citation: P. Bultinck et al., Conformational analysis of [12]aneN(4) (1,4,7,10-tetraazacyclododecane) and [14]aneN(4) (1,4,8,11-tetraazacyclotetradecane) using molecular mechanicsand ab initio methods, J PHYS CH A, 104(50), 2000, pp. 11801-11809
On the structure and vibrational spectrum of tetrabromothiophene
Authors: Blockhuys, F Rousseau, B Peeters, LD Van Alsenoy, C Geise, HJ Kataeva, ON Van der Veken, B Herrebout, WA
Citation: F. Blockhuys et al., On the structure and vibrational spectrum of tetrabromothiophene, J PHYS CH A, 104(39), 2000, pp. 8983-8988
Solids modeled by ab initio crystal field methods. 21. Study of the structure and vibrational spectrum of N,N '-dimethylurea in the gas phase and in its Cc crystal phase
Authors: Keuleers, R Desseyn, HO Rousseau, B Van Alsenoy, C
Citation: R. Keuleers et al., Solids modeled by ab initio crystal field methods. 21. Study of the structure and vibrational spectrum of N,N '-dimethylurea in the gas phase and in its Cc crystal phase, J PHYS CH A, 104(25), 2000, pp. 5946-5954
Density-functional calculations of the elastic properties of some polymer chains
Authors: Bartha, F Bogar, F Peeters, A Van Alsenoy, C Van Doren, V
Citation: F. Bartha et al., Density-functional calculations of the elastic properties of some polymer chains, PHYS REV B, 62(15), 2000, pp. 10142-10150
Determination of the configuration of a trisubstituted ethene by experimental and theoretical methods
Authors: Blockhuys, E Hoefnagels, R Van Alsenoy, C Geise, HJ Jonckers, T Dommisse, R
Citation: E. Blockhuys et al., Determination of the configuration of a trisubstituted ethene by experimental and theoretical methods, TETRAHEDR L, 41(4), 2000, pp. 555-559
LDA calculations of the Young's moduli of polyethylene and six polyfluoroethylenes
Authors: Zhang, ML Miao, MS Peeters, A Van Alsenoy, C Ladik, JJ Van Doren, VE
Citation: Ml. Zhang et al., LDA calculations of the Young's moduli of polyethylene and six polyfluoroethylenes, SOL ST COMM, 116(6), 2000, pp. 339-343
On the use of supermolecule model for calculation of young's modulus of crystalline polymers
Authors: Peeters, A Van Alsenoy, C Zhang, ML Van Doren, VE
Citation: A. Peeters et al., On the use of supermolecule model for calculation of young's modulus of crystalline polymers, INT J QUANT, 80(3), 2000, pp. 425-431
Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene
Authors: Van Lier, G Van Alsenoy, C Van Doren, V Geerlings, P
Citation: G. Van Lier et al., Ab initio study of the elastic properties of single-walled carbon nanotubes and graphene, CHEM P LETT, 326(1-2), 2000, pp. 181-185
Systematic study of the parameters determining stockholder charges
Authors: Rousseau, B Peeters, A Van Alsenoy, C
Citation: B. Rousseau et al., Systematic study of the parameters determining stockholder charges, CHEM P LETT, 324(1-3), 2000, pp. 189-194
Density functional calculations of the structure of crystalline urea underhigh pressure
Authors: Miao, MS Van Doren, VE Keuleers, R Desseyn, HO Van Alsenoy, C Martins, JL
Citation: Ms. Miao et al., Density functional calculations of the structure of crystalline urea underhigh pressure, CHEM P LETT, 316(3-4), 2000, pp. 297-302
Pentagon adjacency as a determinant of fullerene stability
Authors: Albertazzi, E Domene, C Fowler, PW Heine, T Seifert, G Van Alsenoy, C Zerbetto, F
Citation: E. Albertazzi et al., Pentagon adjacency as a determinant of fullerene stability, PCCP PHYS C, 1(12), 1999, pp. 2913-2918
Vibrational analysis of urea
Authors: Keuleers, A Desseyn, HO Rousseau, B Van Alsenoy, C
Citation: A. Keuleers et al., Vibrational analysis of urea, J PHYS CH A, 103(24), 1999, pp. 4621-4630
Vibrational spectra and conformations of bis(N-ethyl)nitramine molecule
Authors: Khristenko, LV Pyatakov, NF Van Alsenoy, C Franckaerts, K Fishman, AI Mironov, SF Shishkov, IF Vilkov, LV Pentin, YA
Citation: Lv. Khristenko et al., Vibrational spectra and conformations of bis(N-ethyl)nitramine molecule, J MOL STRUC, 509(1-3), 1999, pp. 275-285
Cis/trans-isomerizations in 1,2-bis(2-thienyl)ethene derivatives: a joint experimental and computational approach
Authors: Blockhuys, F Hoefnagels, R Peten, C Van Alsenoy, C Geise, HJ
Citation: F. Blockhuys et al., Cis/trans-isomerizations in 1,2-bis(2-thienyl)ethene derivatives: a joint experimental and computational approach, J MOL STRUC, 486, 1999, pp. 87-96
Solids modeled by ab-initio crystal field methods. Effects of intermolecular interactions on the vibrational spectrum of urea
Authors: Rousseau, B Keuleers, R Desseyn, HO Geise, HJ Van Alsenoy, C
Citation: B. Rousseau et al., Solids modeled by ab-initio crystal field methods. Effects of intermolecular interactions on the vibrational spectrum of urea, CHEM P LETT, 302(1-2), 1999, pp. 55-59
Ab initio study of the reaction mechanism of ribonuclease A with cytidyl-3',5 '-adenosine. I. Geometry optimization of cytidyl-3 ',5 '-adenosine
Authors: Peeters, A Van Alsenoy, C
Citation: A. Peeters et C. Van Alsenoy, Ab initio study of the reaction mechanism of ribonuclease A with cytidyl-3',5 '-adenosine. I. Geometry optimization of cytidyl-3 ',5 '-adenosine, BIOPOLYMERS, 50(7), 1999, pp. 697-704
Risultati: 1-25 |