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	Relativistic adiabatic time-dependent density functional theory using hybrid functionals and noncollinear spin magnetization [My Copy] International Journal of Quantum Chemistry, Vol. 109, No. 10. (2009), pp. 2091-2112. by Radovan Bast, Hans Jørgen Aa, Trond Saue posted to no-tag by gosiao on 2009-11-21 13:42:39 as
	Molecular Hessians for large-scale MCSCF wave functions [My Copy] The Journal of Chemical Physics, Vol. 84, No. 11. (1986), pp. 6266-6279. by Trygve U. Helgaker, Jan Almlöf, Hans Jo rgen Aa, Poul J. Rgensen posted to nonrelativistic mcscf hessians by gosiao on 2009-11-10 17:02:26 as
	Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism [My Copy] The Journal of Chemical Physics, Vol. 104, No. 11. (1996), pp. 4083-4097. by Hans Jo rgen Aa, Kenneth G. Dyall, Trond Saue, Jr posted to relativistic molecules mcscf 4-component by gosiao on 2009-11-10 16:50:36 as
	Response functions from Fourier component variational perturbation theory applied to a time-averaged quasienergy [My Copy] International Journal of Quantum Chemistry, Vol. 68, No. 1. (1998), pp. 1-52. by Ove Christiansen, Poul Jørgensen, Christof Hättig posted to response_functions quasienergy perturbation_theory by gosiao on 2009-11-10 16:35:48 as
	An electronic Hamiltonian for origin independent calculations of magnetic properties [My Copy] The Journal of Chemical Physics, Vol. 95, No. 4. (1991), pp. 2595-2601. by Trygve Helgaker, Poul J. Rgensen posted to magnetic_properties london electronic_hamiltonian by gosiao on 2009-11-10 16:33:55 as
	Gauge invariance, current conservation, and GIAO's [My Copy] The Journal of Chemical Physics, Vol. 58, No. 4. (1973), pp. 1592-1595. by S. T. Epstein posted to london current_conservation by gosiao on 2009-11-10 16:28:12 as
	Linear response at the 4-component relativistic level: Application to the frequency-dependent dipole polarizabilities of the coinage metal dimers [My Copy] The Journal of Chemical Physics, Vol. 118, No. 2. (2003), pp. 522-536. by T. Saue, Aa posted to relativistic linear-response dhf 4-component by gosiao on 2009-11-10 16:24:28 as
	Nuclear shielding constants by density functional theory with gauge including atomic orbitals [My Copy] The Journal of Chemical Physics, Vol. 113, No. 8. (2000), pp. 2983-2989. by Trygve Helgaker, Philip J. Wilson, Roger D. Amos, Nicholas C. Handy posted to shielding nonrelativistic london dft by gosiao on 2009-11-10 16:21:40 as
	Quaternion symmetry in relativistic molecular calculations: The Dirac--Hartree--Fock method [My Copy] The Journal of Chemical Physics, Vol. 111, No. 14. (1999), pp. 6211-6222. by T. Saue, H. J. Aa Jensen posted to symmetry relativistic quaternion dirac_equation dhf by gosiao on 2009-11-10 16:19:16 as
	Linear response at the 4-component relativistic density-functional level: application to the frequency-dependent dipole polarizability of Hg, AuH and PtH [My Copy] Chemical Physics, Vol. 311, No. 1-2. (25 April 2005), pp. 187-201. by P. Salek, T. Helgaker, T. Saue posted to relativistic polarizability linear-response dft 4-component by gosiao on 2009-11-10 10:42:32 as
	Four-component relativistic Kohn-Sham theory [My Copy] Journal of Computational Chemistry, Vol. 23, No. 8. (2002), pp. 814-823. by Trond Saue, Trygve Helgaker posted to relativistic dft 4-component by gosiao on 2009-11-10 10:29:51 as
	Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory [My Copy] The Journal of Chemical Physics, Vol. 131, No. 12. (2009), 124119. by Miroslav Iliaš, Trond Saue, Thomas Enevoldsen, Hans Jo rgen Aa posted to shielding london linear-response hi giao connection-matrix by gosiao on 2009-10-12 12:24:26 as
	Relativistic corrections to magnetic properties [My Copy] Journal of Computational Chemistry, Vol. 20, No. 12. (1999), pp. 1199-1219. by Werner Kutzelnigg posted to magnetic properties relativistic by gosiao on 2009-06-03 11:56:46 as
	A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac--Kohn--Sham equation [My Copy] The Journal of Chemical Physics, Vol. 128, No. 10. (2008), 104101. by Stanislav Komorovsky, Michal Repisky, Olga L. Malkina, Vladimir G. Malkin, Irina M. Ond\ík, Martin Kaupp posted to basis-sets dirac-kohn-sham magnetic-balance relativistic shielding by gosiao on 2009-06-02 12:47:43 as
	Surgery and the Spectrum of the Dirac Operator [My Copy] (22 Jan 2002) by Christian Baer, Mattias Dahl posted to no-tag by gosiao on 2009-06-01 12:44:59 as
	Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements HfHg [My Copy] Theoretical Chemistry Accounts, Vol. 112, No. 5-6. (December 2004), pp. 403-409. by Dyall, G. Kenneth posted to 5d basis-sets quadruple-zeta relativistic triple-zeta by gosiao on 2009-06-01 12:42:27 as
	Relativistic and nonrelativistic finite nucleus optimized triple-zeta basis sets for the 4 , 5 and 6 elements [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 108, No. 6. (18 December 2002), pp. 335-340. by Kenneth G. Dyall posted to 4p 5p 6p basis-sets nonrelativistic relativistic triple-zeta by gosiao on 2009-06-01 12:41:08 as
	Dyall K G, Faegri K, Jr.: Introduction to Relativistic Quantum Chemistry: Oxford University Press, 2007, 530pp., $95.00 [My Copy] Theoretical Chemistry Accounts, Vol. 119, No. 5-6. (April 2008), pp. 523-524. by Cramer, Christopher posted to relativistic by gosiao on 2009-06-01 12:39:17 as
	Diamagnetism in relativistic theory [My Copy] Physical Review A, Vol. 67, No. 3. (Mar 2003), 032109. by Werner Kutzelnigg posted to diamagnetism relativistic by gosiao on 2009-05-29 10:45:04 as
	Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor [My Copy] The Journal of Chemical Physics, Vol. 124, No. 8. (2006), 084108. by Stanislav Komorovsky, Michal Repisky, Olga L. Malkina, Vladimir G. Malkin, Irina Malkin, Martin Kaupp posted to dft dirac-kohn-sham g-tensor hyperfine-tensor large-component resolution-of-identity by gosiao on 2009-05-29 10:40:04 as
	Diagonalisation of the Dirac Hamiltonian as a basis for a relativistic many-body procedure [My Copy] Journal of Physics B: Atomic and Molecular Physics, Vol. 19, No. 18. (1986), pp. 2799-2815. by Heully, I. Lindgren, E. Lindroth, S. Lundqvist, Martensson-Pendrill posted to diagonalization dirac_equation many-body relativistic by gosiao on 2009-05-29 10:37:38 as
	Quasirelativistic theory. II. Theory at matrix level [My Copy] The Journal of Chemical Physics, Vol. 126, No. 11. (2007), 114107. by Wenjian Liu, Werner Kutzelnigg posted to quasirelativistic by gosiao on 2009-05-29 10:33:55 as
	Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory [My Copy] The Journal of Chemical Physics, Vol. 125, No. 4. (2006), 044102. by Wenjian Liu, Daoling Peng posted to dft infinite-order quasirelativistic by gosiao on 2009-05-29 10:27:28 as
	Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule” [My Copy] The Journal of Chemical Physics, Vol. 127, No. 10. (2007), 104106. by Daoling Peng, Wenjian Liu, Yunlong Xiao, Lan Cheng posted to 2-component 4-component dft from-atoms-to-molecule relativistic by gosiao on 2009-05-29 10:22:17 as
	Theory of relativistic effects on atoms: Configuration-space Hamiltonian [My Copy] Physical Review A, Vol. 24, No. 3. (Sep 1981), pp. 1167-1175. by Marvin H. Mittleman posted to atom configuration-space-hamiltonian relativistic_effect by gosiao on 2009-05-27 14:25:11 as
	Minimax Principle for the Dirac Equation [My Copy] Physical Review Letters, Vol. 57, No. 9. (Sep 1986), pp. 1091-1094. by James D. Talman posted to dirac_equation minmax_principle by gosiao on 2009-05-27 14:11:45 as
	Zero-Point Corrections and Temperature Dependence of HD Spin−Spin Coupling Constants of Heavy Metal Hydride and Dihydrogen Complexes Calculated by Vibrational Averaging [My Copy] Journal of the American Chemical Society, Vol. 128, No. 31. (1 August 2006), pp. 10060-10072. by Brendan C. Mort, Jochen Autschbach posted to corrections dihydrogen-complexes jhd temperature-averaging zero-point by gosiao on 2009-05-23 10:03:22 as
	LATTICE 2008_029.pdf (application/pdf Object) [My Copy] posted to no-tag by gosiao on 2009-05-22 17:39:38 as
	Iridium and Rhodium Complexes Containing Fluorinated Phenyl Ligands and Their Transformation to η2-Benzyne Complexes, Including the Parent Benzyne Complex IrCp(PMe3)(C6H4) [My Copy] Organometallics*, Vol. 21, No. 22. (1 October 2002), pp. 4873-4885. by Russell P. Hughes, Roman B. Laritchev, Alex Williamson, Christopher D. Incarvito, Lev N. Zakharov, Arnold L. Rheingold posted to experimental_nmr hydrogen-bond-mediated-coupling hydrogen-bonds intramolecular-proton-fluoride-interactions iridium_complexes j by gosiao on 2009-05-22 15:19:19 as
	Relativistic density functional theory [My Copy] Density Functional Theory II (1996), pp. 1-80. by E. Engel, R. Dreizler posted to dft relativistic by gosiao on 2009-05-21 18:37:27 as
	Accurate Density Functional with Correct Formal Properties: A Step Beyond the Generalized Gradient Approximation [My Copy] Physical Review Letters, Vol. 82, No. 12. (Mar 1999), pp. 2544-2547. by John P. Perdew, Stefan Kurth, Ales Zupan, Peter Blaha posted to beyond-gga dft gga by gosiao on 2009-05-21 18:34:55 as
	Inhomogeneous Electron Gas [My Copy] Physical Review B, Vol. 7, No. 5. (Mar 1973), pp. 1912-1919. by A. K. Rajagopal, J. Callaway posted to dft relativistic by gosiao on 2009-05-21 18:26:03 as
	Theoretical Predictions of Properties and Chemical Behavior of Superheavy Elements [My Copy] Journal of Nuclear and Radiochemical Sciences, Vol. 3 (2002), pp. 137-141. by V. Pershina posted to no-tag by gosiao on 2009-05-21 18:19:33 as
	ScienceDirect - Chemical Physics : Non-collinear and collinear four-component relativistic molecular density functional calculations [My Copy] Chemical Physics, Vol. 311, No. 1-2. (25 April 2005), pp. 97-103. by J. Anton, B. Fricke, P. Schwerdtfeger posted to 4-component collinear dft non-collinear by gosiao on 2009-05-21 17:16:41 as
	Four-component relativistic density functional calculations of heavy diatomic molecules [My Copy] The Journal of Chemical Physics, Vol. 112, No. 8. (2000), pp. 3499-3506. by S. Varga, B. Fricke, H. Nakamatsu, et al.T. Mukoyama, J. Anton, D. Geschke, A. Heitmann, E. Engel, T. Bastug posted to 4-component dft diatomic heavy by gosiao on 2009-05-21 16:58:44 as
	Towards relativistic ECP / DFT description of chemical bonding in E112 compounds: spin-orbit and correlation effects in E112X versus HgX (X=H, Au) [My Copy] Central European Journal of Physics, Vol. 4, No. 4. (1 December 2006), pp. 448-460. by Andréi Zaitsevskii, Elena Rykova, Nikolai Mosyagin, Anatoly Titov posted to bonding-description e112xhau hg-compounds hgxhau spin-orbit by gosiao on 2009-05-21 16:34:18 as
	Analysis of singular operators in the relativistic calculation of magnetic molecular properties [My Copy] Physical Review A (Atomic, Molecular, and Optical Physics), Vol. 76, No. 2. (2007), 022105. by Daniel Zaccari, Mart\ín, Claudia G. Giribet posted to no-tag by gosiao on 2009-05-20 18:19:52 as
	Relativistic four-component calculations of indirect nuclear spin--spin couplings in MH[sub 4] (M = C, Si, Ge, Sn, Pb) and Pb(CH[sub 3])[sub 3]H [My Copy] The Journal of Chemical Physics, Vol. 112, No. 8. (2000), pp. 3493-3498. by Thomas Enevoldsen, Lucas Visscher, Trond Saue, Hans, Jens Oddershede posted to 1-bond-coupling 2-bond-coupling 4-component j mh4 theoretical_nmr by gosiao on 2009-05-20 14:43:53 as along with 1 person januszc
	Density functional calculations of nuclear magnetic shieldings using the zeroth-order regular approximation (ZORA) for relativistic effects: ZORA nuclear magnetic resonance [My Copy] The Journal of Chemical Physics, Vol. 110, No. 16. (1999), pp. 7689-7698. by S. K. Wolff, T. Ziegler, E. van Lenthe, E. J. Baerends posted to dft hg-compounds shielding zora by gosiao on 2009-05-20 13:39:26 as
	Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals [My Copy] The Journal of Chemical Physics, Vol. 128, No. 16. (2008), 164112. by Jochen Autschbach posted to localized-molecular-orbitals shielding spin-free visualization by gosiao on 2009-05-20 13:12:10 as
	Analyzing molecular properties calculated with two-component relativistic methods using spin-free natural bond orbitals: NMR spin-spin coupling constants [My Copy] The Journal of Chemical Physics, Vol. 127, No. 12. (2007), 124106. by Jochen Autschbach posted to dft j nbo spin-free two-component-methods visualization by gosiao on 2009-05-20 13:07:23 as
	Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal [My Copy] The Journal of Chemical Physics, Vol. 128, No. 24. (2008), 244713. by Ma\lgorzata Olejniczak, Magdalena Pecul, Benoît Champagne, Edith Botek posted to no-tag by gosiao on 2009-05-06 12:52:18 as along with 1 person loison
	Spin-Spin Coupling Constants Transmitted through Ir&bond;HsdotsdotsdotH&bond;N Dihydrogen Bonds [My Copy] ChemPhysChem, Vol. 10, No. 8. (2009), pp. 1247-1259. by Malgorzata Olejniczak, Magdalena Pecul posted to no-tag by gosiao on 2009-05-06 11:08:29 as
	Exact relativistic analogues of the non-relativistic hyperfine structure operators [My Copy] Molecular Physics, Vol. 64, No. 5. (1988), pp. 933-961. by N. C. Pyper posted to no-tag by gosiao on 2009-04-28 13:36:33 as
	A DFT Study of the Interresidue Dependencies of Scalar J-Coupling and Magnetic Shielding in the Hydrogen-Bonding Regions of a DNA Triplex [My Copy] Journal of the American Chemical Society, Vol. 123, No. 17. (1 May 2001), pp. 4014-4022. by Michael Barfield, Andrew J. Dingley, Juli Feigon, Stephan Grzesiek posted to 2hjnn dft dna dna-triplets hydrogen-bonds j nuclear_shielding_tensor by gosiao on 2009-04-10 11:40:26 as
	Weak Intramolecular Proton−Hydride and Proton−Fluoride Interactions: Experimental (NMR, X-ray) and DFT Studies of the Bis(NBH3) and Bis(NBF3) Adducts of 1,3-Dimethyl-1,3-diazolidine [My Copy] Journal of the American Chemical Society, Vol. 123, No. 37. (1 September 2001), pp. 9144-9152. by Marisol Guizado-Rodriguez, Armando Ariza-Castolo, Gabriel Merino, et al.Alberto Vela, Heinrich Noth, Vladimir I. Bakhmutov, Rosalinda Contreras posted to dft experimental-x-ray experimental_nmr intramolecular-proton-fluoride-interactions intramolecular-proton-hydride-interactions by gosiao on 2009-04-10 11:36:13 as
	Calculation of trans-Hydrogen-Bond 13C−15N Three-Bond and Other Scalar J-Couplings in Cooperative Peptide Models. A Density Functional Theory Study [My Copy] Journal of the American Chemical Society, Vol. 126, No. 43. (1 November 2004), pp. 14190-14197. by Pedro Salvador, Nadya Kobko, Robert Wieczorek, J. J. Dannenberg posted to 3jnc cooperative-interactions dft peptide theoretical_nmr trans-hydrogen-bond by gosiao on 2009-04-10 11:27:47 as
	A Pragmatic Recipe for the Treatment of Hindered Rotations in the Vibrational Averaging of Molecular Properties [My Copy] ChemPhysChem, Vol. 9, No. 1. (2008), pp. 159-170. by Brendan C. Mort, Jochen Autschbach posted to g03 hindered-rotation j vibrational-averaging-of-molecular-properties by gosiao on 2009-04-10 11:19:41 as
	Correlated response calculations of the spin-orbit interaction contribution to nuclear spin-spin couplings [My Copy] Journal of Computational Chemistry, Vol. 20, No. 12. (1999), pp. 1314-1327. by Juha Vaara, Kenneth Ruud, Olav Vahtras posted to correlated-response h2xxossete hxxfclbri j linear-response quadratic-response so-contribution-to-j spin-orbit by gosiao on 2009-04-10 11:08:06 as
	Second- and third-order spin-orbit contributions to nuclear shielding tensors [My Copy] The Journal of Chemical Physics, Vol. 111, No. 7. (1999), pp. 2900-2909. by Juha Vaara, Kenneth Ruud, Olav Vahtras posted to 2nd-order-so-contributions 3rd-order-so-contributions ch3xxfclbri h2xxossete hx linear-response nuclear_shielding_tensor quadratic-response spin-orbit xfclbri by gosiao on 2009-04-10 11:02:15 as

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dft	18
relativistic	16
j	9
4-component	8
experimental_nmr	5
shielding	5
theoretical_nmr	5
linear-response	5
basis-sets	4
london	4
nonrelativistic	3
dna	3
hydrogen-bond-mediated-coupling	3
hydrogen-bonds	3
mh4	3
spin-orbit	3
dirac_equation	3
spin-free	2
quasirelativistic	2
hg-compounds	2
iridium_complexes	2
3jnc	2
visualization	2
mcscf	2
multiconfigurational-linear-response	2
h2xxossete	2
dhf	2
quadratic-response	2
nuclear_shielding_tensor	2
trans-hydrogen-bond	2
dirac-kohn-sham	2
triple-zeta	2
vibrational-averaging-of-molecular-properties	2
intramolecular-proton-fluoride-interactions	2
diamagnetism	1
current_conservation	1
polarizability	1
heavy	1
direct-calculations	1
intramolecular-proton-hydride-interactions	1
hi	1
perturbation_theory	1
p-block	1
relativistic_effect	1
dna-triplets	1
metal-mediated-j-coupling	1
3rd-order-so-contributions	1
minmax_principle	1
properties	1
nbo	1
cysteine	1
g03	1
dihydrogen-complexes	1
2hjnn	1
from-atoms-to-molecule	1
magnetic_properties	1
gga	1
atom	1
quasienergy	1
cooperative-interactions	1
natural_connection	1
so-contribution-to-j	1
e112xhau	1
response_functions	1
two-component-methods	1
diagonalization	1
ch3xxfclbri	1
quaternion	1
electronic_hamiltonian	1
configuration-space-hamiltonian	1
infinite-order	1
4p	1
hxxfclbri	1
1-bond-coupling	1
many-body	1
magnetic	1
x-hh-m_dihydrogen_bonds	1
correlated-response	1
2nd-order-so-contributions	1
xfclbri	1
hessians	1
g-tensor	1
rubredoxin	1
hyperfine-tensor	1
large-component	1
non-collinear	1
bonding	1
connection-matrix	1
collinear	1
giao	1
beyond-gga	1
2-bond-coupling	1
perturbation-dependent-basis-set	1
symmetric_connection	1
hindered-rotation	1
experimental-x-ray	1
temperature-averaging	1
magnetic-balance	1
diatomic	1
zero-point-rovibrational-corrections	1
2-component	1
bonding-description	1
adf	1
peptide	1
3hjnc	1
5p	1
propagator	1
corrections	1
resolution-of-identity	1
symmetry	1
pbh4	1
localized-molecular-orbitals	1
zora	1
6p	1
polyaniline-alpha-helices	1
jhd	1
5d	1
molecules	1
zero-point	1
quadruple-zeta	1
hgxhau	1
hx	1
proteins	1

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