Andreas M. Köster - Publications

Affiliations: 
CINVESTAV, Ciudad de México, Ciudad de México, Mexico 

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Year Citation  Score
2016 Geudtner G, Calaminici P, Köster AM. First principle investigation of (Bi2O3)n Clusters With n= 6 - 9 Zeitschrift Fur Physikalische Chemie. 230: 991-1003. DOI: 10.1515/zpch-2015-0707  0.76
2016 Zuniga-Gutierrez B, Köster AM. Analytical GGA exchange-correlation kernel calculation in auxiliary density functional theory Molecular Physics. 114: 1026-1035. DOI: 10.1080/00268976.2015.1125026  0.76
2015 Mejía-Rodríguez D, Delgado Venegas RI, Calaminici P, Köster AM. Robust and Efficient Auxiliary Density Perturbation Theory Calculations. Journal of Chemical Theory and Computation. 11: 1493-500. PMID 26574360 DOI: 10.1021/ct501065g  0.92
2015 Vásquez-Pérez JM, Gamboa GU, Mejía-Rodríguez D, Alvarez-Ibarra A, Geudtner G, Calaminici P, Köster AM. Influence of Spin Multiplicity on the Melting of Na55(.) The Journal of Physical Chemistry Letters. 4646-4652. PMID 26551347 DOI: 10.1021/acs.jpclett.5b01983  0.76
2015 Zuniga-Gutierrez B, Camacho-Gonzalez M, Bendana-Castillo A, Simon-Bastida P, Calaminici P, Köster AM. Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory. The Journal of Chemical Physics. 143: 104103. PMID 26374014 DOI: 10.1063/1.4929999  0.76
2015 Cruz-Olvera D, Vasquez Ade L, Geudtner G, Vásquez-Pérez JM, Calaminici P, Köster AM. Transition-state searches in metal clusters by first-principle methods. The Journal of Physical Chemistry. A. 119: 1494-501. PMID 25072358 DOI: 10.1021/jp506121f  0.92
2015 Zuniga-Gutierrez B, Camacho-Gonzalez M, Simon-Bastida P, Bendana-Castillo A, Calaminici P, Köster AM. Efficient calculation of the rotational g tensor from auxiliary density functional theory. The Journal of Physical Chemistry. A. 119: 1469-77. PMID 24968112 DOI: 10.1021/jp505169k  0.92
2015 Alvarez-Ibarra A, Köster AM. A new mixed self-consistent field procedure Molecular Physics. 113: 3128-3140. DOI: 10.1080/00268976.2015.1078009  0.76
2015 Karne AS, Vaval N, Pal S, Vásquez-Pérez JM, Köster AM, Calaminici P. Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities Chemical Physics Letters. 635: 168-173. DOI: 10.1016/j.cplett.2015.06.046  0.76
2015 Geudtner G, Domínguez-Soria VD, Calaminici P, Köster AM. Molecular graphs of Lin, Nan and Cun (n=6-9) clusters from the density and the molecular electrostatic potential Computational and Theoretical Chemistry. 1053: 337-342. DOI: 10.1016/j.comptc.2014.07.021  0.92
2015 Mejía-Rodríguez D, Huang X, del Campo JM, Köster AM. Hybrid Functionals with Variationally Fitted Exact Exchange Advances in Quantum Chemistry. 71: 41-67. DOI: 10.1016/bs.aiq.2015.03.009  0.76
2014 Mejía-Rodríguez D, Köster AM. Robust and efficient variational fitting of Fock exchange. The Journal of Chemical Physics. 141: 124114. PMID 25273419 DOI: 10.1063/1.4896199  0.92
2014 Medel VM, Reber AC, Chauhan V, Sen P, Köster AM, Calaminici P, Khanna SN. Nature of valence transition and spin moment in Ag(n)V(+) clusters. Journal of the American Chemical Society. 136: 8229-36. PMID 24824084 DOI: 10.1021/ja412064c  0.76
2013 Alvarez-Ibarra A, Köster AM. Double asymptotic expansion of three-center electronic repulsion integrals. The Journal of Chemical Physics. 139: 024102. PMID 23862924 DOI: 10.1063/1.4812183  0.92
2013 Carmona-Espíndola J, Köster AM. Photoabsorption spectra from time-dependent auxiliary density functional theory Canadian Journal of Chemistry. 91: 795-803. DOI: 10.1139/cjc-2012-0501  0.92
2013 Goursot A, Mineva T, Vásquez-Pérez JM, Calaminici P, Köster AM, Salahub DR. Contribution of high-energy conformations to NMR chemical shifts, a DFT-BOMD study Physical Chemistry Chemical Physics. 15: 860-867. DOI: 10.1039/c2cp43514d  0.92
2013 Geudtner G, Calaminici P, Köster AM. Growth pattern of (Bi2O3)n clusters with n = 1-5: A first principle investigation Journal of Physical Chemistry C. 117: 13210-13216. DOI: 10.1021/jp400124a  0.92
2013 Liu X, Tkalych A, Zhou B, Köster AM, Salahub DR. Adsorption of hexacyclic C6H6, C6H 8, C6H10, and C6H12 on a Mo-terminated α-Mo2C (0001) surface Journal of Physical Chemistry C. 117: 7069-7080. DOI: 10.1021/jp312204u  0.92
2013 Vásquez-Pérez JM, Calaminici P, Köster AM. Heat capacities from Born-Oppenheimer molecular dynamics simulations: Al27+ and Al28+ Computational and Theoretical Chemistry. 1021: 229-232. DOI: 10.1016/j.comptc.2013.07.037  0.92
2013 Calaminici P, Pérez-Romero M, Vásquez-Pérez JM, Köster AM. On the ground state structure of neutral Cun (n=12,14,16,18,20) clusters Computational and Theoretical Chemistry. 1021: 41-48. DOI: 10.1016/j.comptc.2013.06.014  0.92
2013 Köster AM, Goursot A, Salahub DR. deMon2k Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. DOI: 10.1016/B978-0-12-409547-2.00925-2  0.76
2012 Zuniga-Gutierrez B, Geudtner G, Köster AM. Magnetizability tensors from auxiliary density functional theory. The Journal of Chemical Physics. 137: 094113. PMID 22957561 DOI: 10.1063/1.4749243  0.92
2012 Reveles JU, Köster AM, Calaminici P, Khanna SN. Structural changes of Pd13 upon charging and oxidation/reduction. The Journal of Chemical Physics. 136: 114505. PMID 22443775 DOI: 10.1063/1.3692612  0.92
2012 Alvarez-Ibarra A, Köster AM, Zhang R, Salahub DR. Asymptotic expansion for electrostatic embedding integrals in QM/MM calculations Journal of Chemical Theory and Computation. 8: 4232-4238. DOI: 10.1021/ct300609z  0.92
2012 Shedge SV, Pal S, Köster AM. Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P 4 and adamantane Chemical Physics Letters. 552: 146-150. DOI: 10.1016/j.cplett.2012.09.045  0.92
2012 Calaminici P, Domínguez-Soria VD, Köster AM. Comparison of molecular graphs of Li n, Na n and Cu n (n = 2-5) clusters obtained from the density and the molecular electrostatic potential International Journal of Quantum Chemistry. 112: 3624-3629. DOI: 10.1002/qua.24288  0.92
2012 Calaminici P, Carmona-Espindola J, Geudtner G, Köster AM. Static and dynamic polarizability of C 540 fullerene International Journal of Quantum Chemistry. 112: 3252-3255. DOI: 10.1002/qua.24176  0.92
2012 Carmona-Espíndola J, Flores-Moreno R, Köster AM. Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory International Journal of Quantum Chemistry. 112: 3461-3471. DOI: 10.1002/qua.24082  0.92
2012 Gamboa GU, Calaminici P, Köster AM. Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations Journal of the Mexican Chemical Society. 56: 279-286.  0.92
2012 Soria VDD, Calaminici P, Köster AM. Variational fitting in auxiliary density functional theory Theoretical and Computational Developments in Modern Density Functional Theory. 281-312.  0.92
2011 Köster AM, Calaminici P, Orgaz E, Roy DR, Reveles JU, Khanna SN. On the ground state of Pd13. Journal of the American Chemical Society. 133: 12192-6. PMID 21711047 DOI: 10.1021/ja203889r  0.76
2011 Shedge SV, Pal S, Köster AM. Validation and application of auxiliary density perturbation theory and non-iterative approximation to coupled-perturbed Kohn-Sham approach for calculation of dipole-quadrupole polarizability Chemical Physics Letters. 510: 185-190. DOI: 10.1016/j.cplett.2011.05.032  0.76
2010 Carmona-Espíndola J, Flores-Moreno R, Köster AM. Time-dependent auxiliary density perturbation theory. The Journal of Chemical Physics. 133: 084102. PMID 20815555 DOI: 10.1063/1.3478551  0.76
2010 Shedge SV, Carmona-Espíndola J, Pal S, Köster AM. Comparison of the auxiliary density perturbation theory and the noniterative approximation to the coupled perturbed Kohn-Sham method: case study of the polarizabilities of disubstituted azoarene molecules. The Journal of Physical Chemistry. A. 114: 2357-64. PMID 20088563 DOI: 10.1021/jp909966f  0.76
2010 Dessens-Félix M, Pacheco-Contreras R, Cruz-Vázquez C, Posada-Amarillas A, Köster AM. A theoretical kohn-sham density functional theory based study of Pt@Pd 12 Journal of Computational and Theoretical Nanoscience. 7: 1443-1446. DOI: 10.1166/jctn.2010.1501  0.76
2010 Reveles JU, Köster AM, Khanna SN, Quintanar C. Surface oxygen diffusion into neutral, cationic, and dicationic oxygen vacancies on MgO(100) surfaces Journal of Physical Chemistry C. 114: 12265-12270. DOI: 10.1021/jp1040184  0.76
2010 Janetzko F, Goursot A, Mineva T, Calaminici P, Flores-Moreno R, Köster AM, Salahub DR. Cluster structures: Bridging experiment and theory Science and Technology of Atomic, Molecular, Condensed Matter and Biological Systems. 1: 151-218. DOI: 10.1016/B978-0-444-53440-8.00004-5  0.92
2010 Gamboa GU, Vásquez-Pérez JM, Calaminici P, Köster AM. Influence of thermostats on the calculations of heat capacities from Born-Oppenheimer molecular dynamics simulations International Journal of Quantum Chemistry. 110: 2172-2178. DOI: 10.1002/qua.22518  0.76
2009 Calaminici P, Geudtner G, Köster AM. First-Principle Calculations of Large Fullerenes. Journal of Chemical Theory and Computation. 5: 29-32. PMID 26609817 DOI: 10.1021/ct800347u  0.76
2009 Vásquez-Pérez JM, Gamboa Martínez GU, Köster AM, Calaminici P. The discovery of unexpected isomers in sodium heptamers by Born-Oppenheimer molecular dynamics. The Journal of Chemical Physics. 131: 124126. PMID 19791871 DOI: 10.1063/1.3231134  0.76
2009 Domínguez-Soria VD, Geudtner G, Morales JL, Calaminici P, Köster AM. Robust and efficient density fitting. The Journal of Chemical Physics. 131: 124102. PMID 19791847 DOI: 10.1063/1.3216476  0.76
2009 Köster AM, Del Campo JM, Janetzko F, Zuniga-Gutierrez B. A MinMax self-consistent-field approach for auxiliary density functional theory. The Journal of Chemical Physics. 130: 114106. PMID 19317530 DOI: 10.1063/1.3080618  0.76
2009 Rodríguez JI, Köster AM, Ayers PW, Santos-Valle A, Vela A, Merino G. An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. Journal of Computational Chemistry. 30: 1082-92. PMID 18942734 DOI: 10.1002/jcc.21134  0.76
2009 Del Campo JM, Köster AM. The importance of step control in optimization methods Croatica Chemica Acta. 82: 283-290.  0.76
2008 Del Campo JM, Köster AM. A hierarchical transition state search algorithm. The Journal of Chemical Physics. 129: 024107. PMID 18624516 DOI: 10.1063/1.2950083  0.76
2008 Rodríguez JI, Thompson DC, Ayers PW, Köster AM. Numerical integration of exchange-correlation energies and potentials using transformed sparse grids. The Journal of Chemical Physics. 128: 224103. PMID 18554002 DOI: 10.1063/1.2931563  0.76
2008 Janetzko F, Bredow T, Geudtner G, Köster AM. Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations. Journal of Computational Chemistry. 29: 2295-301. PMID 18478585 DOI: 10.1002/jcc.20997  0.76
2008 Flores-Moreno R, Köster AM. Auxiliary density perturbation theory. The Journal of Chemical Physics. 128: 134105. PMID 18397051 DOI: 10.1063/1.2842103  0.76
2008 Janetzko F, Köster AM, Salahub DR. Development of the cyclic cluster model formalism for Kohn-Sham auxiliary density functional theory methods Journal of Chemical Physics. 128. DOI: 10.1063/1.2817582  0.76
2008 Gamboa GU, Calaminici P, Geudtner G, Köster AM. How important are temperature effects for cluster polarizabilities? Journal of Physical Chemistry A. 112: 11969-11971. DOI: 10.1021/jp808020f  0.76
2008 Caballero R, Quintanar C, Köster AM, Khanna SN, Reveles JU. Structural and electronic properties of Au and Au2 on an MgO(100) surface: A DFT cluster embedding approach Journal of Physical Chemistry C. 112: 14919-14928. DOI: 10.1021/jp804355z  0.76
2007 Calaminici P, Köster AM, Gómez-Sandoval Z. Density Functional Study of the Structure and Properties of Cu9 and Cu9(-) . Journal of Chemical Theory and Computation. 3: 905-13. PMID 26627410 DOI: 10.1021/ct600358a  0.76
2007 Gómez-Sandoval Z, Calaminici P, Köster AM, Lotina-Hennsen B, King-Díaz B, Macías-Ruvalcaba N, Aguilar-Martínez M, Jiménez-Estrada M. Density Functional Study of 2-[(R-Phenyl)amine]-1,4-naphthalenediones. Journal of Chemical Theory and Computation. 3: 894-904. PMID 26627409 DOI: 10.1021/ct6003356  0.76
2007 Reveles JU, Calaminici P, Beltrán MR, Köster AM, Khanna SN. H2O nucleation around Au+. Journal of the American Chemical Society. 129: 15565-71. PMID 18034477 DOI: 10.1021/ja074336l  0.56
2007 Calaminici P, Janetzko F, Köster AM, Mejia-Olvera R, Zuniga-Gutierrez B. Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems. The Journal of Chemical Physics. 126: 044108. PMID 17286463 DOI: 10.1063/1.2431643  0.76
2007 Calaminici P, Köster AM, Martinez GUG. Temperature dependence of the polarizability of sodium clusters: An all-electron density functional study Aip Conference Proceedings. 963: 207-211. DOI: 10.1063/1.2827005  0.76
2007 Reilly NM, Reveles JU, Johnson GE, Del Campo JM, Khanna SN, Köster AM, Castleman AW. Experimental and theoretical study of the structure and reactivity of FemOn + (m = 1, 2; n = 1-5) with CO Journal of Physical Chemistry C. 111: 19086-19097. DOI: 10.1021/jp0736239  0.76
2007 Calaminici P, Dominguez-Soria VD, Geudtner G, Köster AM. Molecular graphs of Lin clusters (n=2-6) from the density and the molecular electrostatic potential Journal of Computational Methods in Sciences and Engineering. 7: 383-394.  0.76
2006 Jardillier N, Berthomieu D, Goursot A, Reveles JU, Köster AM. Theoretical study of Cu(I)Y zeolite: structure and electronic properties. The Journal of Physical Chemistry. B. 110: 18440-6. PMID 16970469 DOI: 10.1021/jp063568o  0.76
2006 Flores-Moreno R, Alvarez-Mendez RJ, Vela A, Köster AM. Half-numerical evaluation of pseudopotential integrals. Journal of Computational Chemistry. 27: 1009-19. PMID 16628539 DOI: 10.1002/jcc.20410  0.76
2006 King-Díaz B, Macías-Ruvalcaba NA, Aguilar-Martínez M, Calaminici P, Köster AM, Gómez-Sandoval Z, Reveles JU, Lotina-Hennsen B. 2-[(R-phenyl)amine]-1,4-naphthalendiones as photosystem I electron acceptors: structure-activity relationship of m- and p-PAN compounds with QSAR analysis. Journal of Photochemistry and Photobiology. B, Biology. 83: 105-13. PMID 16458013 DOI: 10.1016/j.jphotobiol.2005.11.012  0.76
2006 Geudtner G, Janetzko F, Köster AM, Vela A, Calaminici P. Parallelization of the deMon2k code. Journal of Computational Chemistry. 27: 483-90. PMID 16435308 DOI: 10.1002/jcc.20361  0.76
2006 Reveles JU, Khanna SN, Köster AM. Equivalent delocalized internal coordinates Journal of Molecular Structure: Theochem. 762: 171-178. DOI: 10.1016/j.theochem.2005.11.028  0.76
2006 Calaminici P, Köster AM, Jug K, Gray D, Blau W. Geometrical effect on the first hyperpolarizability of thiophene-substituted stilbene derivatives Journal of Molecular Structure: Theochem. 762: 87-91. DOI: 10.1016/j.theochem.2005.08.043  0.76
2006 Ipatov A, Fouqueau A, Valle CPd, Cordova F, Casida ME, Köster AM, Vela A, Jamorski CJ. Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint Journal of Molecular Structure: Theochem. 762: 179-191. DOI: 10.1016/j.theochem.2005.07.034  0.76
2006 Calaminici P, Domínguez-Soria VD, Geudtner G, Hernández-Marín E, Köster AM. Parallelization of three-center electron repulsion integrals Theoretical Chemistry Accounts. 115: 221-226. DOI: 10.1007/s00214-005-0005-0  0.76
2005 Nalewajski RF, Köster AM, Escalante S. Electron localization function as information measure. The Journal of Physical Chemistry. A. 109: 10038-43. PMID 16838922 DOI: 10.1021/jp053184i  0.76
2005 Reveles JU, Heine T, Köster AM. 13C NMR pattern of Sc3N@C68. Structural assignment of the first fullerene with adjacent pentagons. The Journal of Physical Chemistry. A. 109: 7068-72. PMID 16834069 DOI: 10.1021/jp052062n  0.76
2005 Köster AM, Calaminici P, Geudtner G, Gómez-Sandoval Z. Separation of sigma and pi energies. The Journal of Physical Chemistry. A. 109: 1257-9. PMID 16833437 DOI: 10.1021/jp045636h  0.76
2005 Salahub DR, Goursot A, Weber J, Köster AM, Vela A. Applied density functional theory and the deMon codes 1964-2004 Theory and Applications of Computational Chemistry. 1079-1097. DOI: 10.1016/B978-044451719-7/50081-0  0.92
2005 Köster AM, Bredow T. The 65th birthday of Karl Jug Theoretical Chemistry Accounts. 114: 1. DOI: 10.1007/s00214-005-0636-1  0.92
2004 Calaminici P, Flores-Moreno R, Köster AM. Structures and vibrations of Nb3O and Nb3O-: a density functional study. The Journal of Chemical Physics. 121: 3558-62. PMID 15303921 DOI: 10.1063/1.1775788  0.76
2004 Köster AM, Reveles JU, del Campo JM. Calculation of exchange-correlation potentials with auxiliary function densities. The Journal of Chemical Physics. 121: 3417-24. PMID 15303904 DOI: 10.1063/1.1771638  0.76
2004 Köster AM, Flores-Moreno R, Reveles JU. Efficient and reliable numerical integration of exchange-correlation energies and potentials. The Journal of Chemical Physics. 121: 681-90. PMID 15260594 DOI: 10.1063/1.1759323  0.76
2004 Reveles JU, Köster AM. Geometry optimization in density functional methods. Journal of Computational Chemistry. 25: 1109-16. PMID 15116354 DOI: 10.1002/jcc.20034  0.76
2004 Köster AM, Goursot A, Salahub DR. DeMON Comprehensive Coordination Chemistry Ii. 2: 681-685. DOI: 10.1016/B0-08-043748-6/01189-0  0.92
2004 Quintanar C, Caballero R, Köster AM. Long-range interactions in embedded ionic cluster calculations International Journal of Quantum Chemistry. 96: 483-491. DOI: 10.1002/qua.10821  0.76
2003 Köster AM. Hermite Gaussian auxiliary functions for the variational fitting of the Coulomb potential in density functional methods Journal of Chemical Physics. 118: 9943-9951. DOI: 10.1063/1.1571519  0.76
2003 Calaminici P, Köster AM, Salahub DR. Negative ion photoelectron spectra simulation of V3O from a density functional study Journal of Chemical Physics. 118: 4913-4919. DOI: 10.1063/1.1545775  0.76
2003 Calaminici P, Köster AM. Structures and vibrations of V3O and V3O-: A density functional study International Journal of Quantum Chemistry. 91: 317-320. DOI: 10.1002/qua.10391  0.76
2002 Jug K, Zimmermann B, Calaminici P, Köster AM. Structure and stability of small copper clusters Journal of Chemical Physics. 116: 4497-4507. DOI: 10.1063/1.1436465  0.76
2002 Jug K, Zimmermann B, Köster AM. Growth pattern and bonding of copper clusters International Journal of Quantum Chemistry. 90: 594-602. DOI: 10.1002/qua.976  0.76
2001 Jug K, Janetzko F, Köster AM. Calculation of heat capacities and entropies of metal halides with quantum chemical methods Journal of Chemical Physics. 114: 5472-5481. DOI: 10.1063/1.1351879  0.76
2001 Calaminici P, Köster AM, Carrington T, Roy PN, Russo N, Salahub DR. V3: Structure and vibrations from density functional theory, Franck-Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum Journal of Chemical Physics. 114: 4036-4044. DOI: 10.1063/1.1337859  0.76
2001 Martínez A, Calaminici P, Köster AM, Salahub DR. Bonding in Nb3O, Nb3S and Nb3Se: A topological analysis of the electrostatic potential Journal of Chemical Physics. 114: 819-825. DOI: 10.1063/1.1327262  0.76
2000 Calaminici P, Köster AM, Vela A, Jug K. Comparison of static polarizabilities of Cun, Nan, and Lin (n≤9) clusters Journal of Chemical Physics. 113: 2199-2202. DOI: 10.1063/1.482033  0.92
2000 Reis H, Papadopoulos MG, Calaminici P, Jug K, Köster AM. Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals Chemical Physics. 261: 359-371. DOI: 10.1016/S0301-0104(00)00305-0  0.76
2000 Geudtner G, Jug K, Köster AM. Cu adsorption on the MgO(100) surface Surface Science. 467: 98-106. DOI: 10.1016/S0039-6028(00)00720-2  0.76
2000 Jug K, Kunert L, Köster AM. Dipole moments and molecular electrostatic potentials from MSINDO Theoretical Chemistry Accounts. 104: 417-425.  0.76
2000 Calaminici P, Jug K, Köster AM, Ingamells VE, Papadopoulos MG. Polarizabilities of azabenzenes Journal of Chemical Physics. 112: 6301-6308.  0.92
1999 Calaminici P, Jug K, Köster AM. Static polarizabilities of Nan (n≤9) clusters: An all-electron density functional study Journal of Chemical Physics. 111: 4613-4620.  0.76
1999 Martínez A, Calaminici P, Köster AM, Mitchell SA. Interaction of Cr and Cr+ with NO: A density functional study Chemical Physics Letters. 299: 630-636.  0.76
1999 Leboeuf M, Köster AM, Jug K, Salahub DR. Topological analysis of the molecular electrostatic potential Journal of Chemical Physics. 111: 4893-4905.  0.76
1999 De Luca G, Russo N, Köster AM, Calaminici P, Jug K. Density functional theory calculations of nuclear quadrupole coupling constants with calibrated 17O quadrupole moments Molecular Physics. 97: 347-354.  0.76
1998 Calaminici P, Jug K, Köster AM. Density functional calculations of molecular polarizabilities and hyperpolarizabilities Journal of Chemical Physics. 109: 7756-7763. DOI: 10.1063/1.477421  0.76
1998 Krack M, Köster AM. An adaptive numerical integrator for molecular integrals Journal of Chemical Physics. 108: 3226-3234.  0.76
1997 Krack M, Köster AM, Jug K. Approximate molecular electrostatic potentials from semiempirical wavefunctions Journal of Computational Chemistry. 18: 301-312.  0.76
1997 Martínez A, Köster AM, Salahub DR. Reaction of a Mo atom with H2, N2, and O2: A density functional study Journal of Physical Chemistry A. 101: 1532-1541.  0.76
1997 Leboeuf M, Köster AM, Salahub DR. Approximation of the molecular electrostatic potential in a gaussian density functional method Theoretical Chemistry Accounts. 96: 23-30.  0.76
1996 Köster AM, Leboeuf M, Salahub DR. Molecular electrostatic potentials from density functional theory Theoretical and Computational Chemistry. 3: 105-142. DOI: 10.1016/S1380-7323(96)80042-2  0.76
1996 Köster AM. Efficient recursive computation of molecular integrals for density functional methods Journal of Chemical Physics. 104: 4114-4124.  0.76
1996 Köster AM, Calaminici P, Russo U. Nuclear quadrupole coupling constants from the Gaussian density-functional method Physical Review a - Atomic, Molecular, and Optical Physics. 53: 3865-3868.  0.76
1995 Guan J, Casida ME, Köster AM, Salahub DR. All-electron local and gradient-corrected density-functional calculations of Nan dipole polarizabilities for n=1-6. Physical Review. B, Condensed Matter. 52: 2184-2200. PMID 9981295 DOI: 10.1103/PhysRevB.52.2184  0.92
1994 Behrens S, Köster AM, Jug K. Delocalization energy of π electrons as an index for aromaticity of polycyclic hydrocarbons Journal of Organic Chemistry. 59: 2546-2551.  0.92
1993 Nalewajski RF, Köster AM, Bredow T, Jug K. Charge sensitivity analysis of oxide catalysts: TiO2 (110) and (100) surface model clusters and H2O adsorption Journal of Molecular Catalysis. 82: 407-423. DOI: 10.1016/0304-5102(93)80044-U  0.92
1993 Nalewajski RF, Köster AM, Jug K. Chemical valence from the two-particle density matrix Theoretica Chimica Acta. 85: 463-484. DOI: 10.1007/BF01112985  0.92
1993 Köster AM, Kölle C, Jug K. Approximation of molecular electrostatic potentials The Journal of Chemical Physics. 99: 1224-1229.  0.92
1992 Jug K, Fasold E, Köster AM. Charge and valence in lithium compounds Chemical Physics Letters. 188: 294-298. DOI: 10.1016/0009-2614(92)90025-I  0.44
1992 Jug K, Köster AM. Nonsymmetrical orthogonalization as a consequence of charge and moment conservation Chemical Physics Letters. 192: 437-442. DOI: 10.1016/0009-2614(92)85495-V  0.92
1990 Jug K, Köster AM. Influence of σ and π electrons on aromaticity Journal of the American Chemical Society. 112: 6772-6777.  0.92
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