Tag ab-initio [175 articles] Export

Recent papers classified by the tag ab-initio.

	Solvent effect on vertical electronic transitions by the polarizable continuum model [My Copy] The Journal of Chemical Physics, Vol. 112, No. 5. (2000), pp. 2427-2435. by Maurizio Cossi, Vincenzo Barone posted to td-dft spectroscopy pcm ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-11-25 16:55:43 as
	Electronic structure calculations using dynamical mean field theory [My Copy] Advances in Physics, Vol. 56, No. 6. (2007), pp. 829-926. by K. Held posted to first-principle dmft ab-initio by newtekken on 2009-11-12 19:25:31 as along with 1 person kevinemamy
	Study of the Thymine Molecule: Equilibrium Structure from Joint Analysis of Gas-Phase Electron Diffraction and Microwave Data and Assignment of Vibrational Spectra Using Results of Ab initio Calculations [My Copy] The Journal of Physical Chemistry A, Vol. 112, No. 33. (1 August 2008), pp. 7662-7670. by Natalja Vogt, Leonid S. Khaikin, Olga E. Grikina, Anatolii N. Rykov, Jürgen Vogt posted to vibrational-spectra thymine sqcff ab-initio by zfekete on 2009-11-05 15:01:51 as
	Hydrogen Bonding to Alkanes: Computational Evidence [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 27. (9 July 2009), pp. 7940-7944. by Solveig G. Olesen, Steen Hammerum posted to hydrogen-bond computational alkanes ab-initio by zfekete on 2009-11-04 13:55:05 as along with 2 people carlosjavierna Gershom
	Extended Weak Bonding Interactions in DNA: π-Stacking (Base−Base), Base−Backbone, and Backbone−Backbone Interactions† [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 1. (1 January 2006), pp. 563-578. by Cherif F. Matta, Norberto Castillo, Russell J. Boyd posted to dna dft ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-30 23:50:42 as
	Quinoline alkaloids as intercalative topoisomerase inhibitors [My Copy] Journal of Molecular Modeling, Vol. 15, No. 12. (1 December 2009), pp. 1417-1426. by Kendall Byler, Chen Wang, William Setzer posted to topoisomerase modeling inhibitors ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-30 23:20:35 as
	Distributed multipole analysis -- Methods and applications [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 56, No. 5. (1985), pp. 1047-1064. by A. J. Stone, M. Alderton posted to solvent electrostatic ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-30 17:53:23 as
	A wavelet-based adaptive method for determining eigenstates of electronic systems [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) by Szilvia Nagy, János Pipek posted to wavelet ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-28 19:56:42 as
	Structural and Electronic Properties of Oxidized Graphene [My Copy] Physical Review Letters, Vol. 103, No. 8. (2009), 086802. by Jia A. Yan, Lede Xian, M. Y. Chou posted to principles oxide graphene first ab-initio by jwood2 on 2009-10-21 05:22:20 as
	Chapter 9 Applications and Advances of QM/MM Methods in Computational Enzymology [My Copy] Annual Reports in Computational Chemistry, Vol. 4 (2008), pp. 155-169. by A. Lodola, C. Woods, A. Mulholland posted to protein dft ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-10-06 11:32:55 as
	Self-consistent perturbation theory of diamagnetism -- I. A gauge-invariant LCAO method for N.M.R. chemical shifts [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 27, No. 4. (1974), pp. 789-807. by Robert Ditchfield posted to perturbation_theory nmr chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-17 15:51:55 as along with 1 person ferspa740
	Perturbation Theory for the Fock-Dirac Density Matrix [My Copy] Physical Review Online Archive (Prola), Vol. 126, No. 3. (May 1962), pp. 1028-1034. by R. McWeeny posted to perturbation_theory ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-17 15:48:09 as
	Gas-phase 13C chemical shifts in the zero-pressure limit: refinements to the absolute shielding scale for 13C [My Copy] Chemical Physics Letters, Vol. 134, No. 5. (13 March 1987), pp. 461-466. by A. Jameson, C. Jameson posted to chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-16 17:21:39 as
	[sup 15]N nuclear magnetic shielding scale from gas phase studies [My Copy] The Journal of Chemical Physics, Vol. 74, No. 1. (1981), pp. 81-88. by Cynthia J. Jameson, A. Keith Jameson, D. Oppusunggu, S. Wille, Patricia M. Burrell, Joan Mason posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-16 17:20:35 as
	GIAO-CHF study of magnetic shielding tensors of carbon and nitrogen nuclei in cyano groups [My Copy] Journal of Molecular Structure: THEOCHEM, Vol. 497, No. 1-3. (1 February 2000), pp. 189-195. by K. Jackowski posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-16 17:10:10 as
	Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations [My Copy] Journal of the American Chemical Society, Vol. 112, No. 23. (1 November 1990), pp. 8251-8260. by Krzysztof Wolinski, James F. Hinton, Peter Pulay posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-16 15:36:14 as along with 1 person ferspa740
	Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations [My Copy] The Journal of Chemical Physics, Vol. 107, No. 4. (1997), pp. 1173-1184. by Jonathan A. Bohmann, Frank Weinhold, Thomas C. Farrar posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-16 14:46:03 as
	Hybrid Density Functional Methods Empirically Optimized for the Computation of 13C and 1H Chemical Shifts in Chloroform Solution [My Copy] Journal of Chemical Theory and Computation, Vol. 2, No. 4. (1 July 2006), pp. 1085-1092. by Keith W. Wiitala, Thomas R. Hoye, Christopher J. Cramer posted to nmr chemical_shifts ab-initio by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-09-16 14:16:09 as
	On the influence of the initial liquid configuration on the structure of a glass obtained using ab-initio molecular dynamics simulations [My Copy] Journal of Non-Crystalline Solids, Vol. 355, No. 37-42. (01 October 2009), pp. 1807-1810. by Sébastien Le Roux, Philippe Jund posted to structure simulation molecular-dynamics liquid glasses glass ab-initio by yse on 2009-09-01 18:31:14 as
	Assessment of the CCSD and CCSD(T) Coupled-Cluster Methods in Calculating Heats of Formation for Zn Complexes [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Michael N. Weaver, Yue Yang, Kenneth M. Merz posted to zinc-complexes thermochemistry dft ab-initio by Gershom on 2009-08-20 08:24:38 as
	Protonated Benzene Dimer: An Experimental and Ab Initio Study [My Copy] Journal of the American Chemical Society, Vol. 131, No. 31. (12 August 2009), pp. 11091-11097. by Shamik Chakraborty, Reza Omidyan, Ivan Alata, et al.Iben B. Nielsen, Claude Dedonder, Michel Broquier, Christophe Jouvet posted to ab-initio benzene dimer jacs pchem by marissalee on 2009-08-11 11:53:27 as
	Systematics of the electronic absorption spectra of fused 5–6 ring heterocyclics [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 16, No. 1. (1 February 1970), pp. 22-32. by E. M. Evleth posted to ab-initio indole spectroscopy by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-22 17:47:23 as
	On the benzo-derivatives of five-membered heterocycles. Theoretical treatment and UV spectra [My Copy] Journal of Molecular Spectroscopy, Vol. 22, No. 1-4. (1967), pp. 310-324. by F. Momicchioli, A. Rastelli posted to ab-initio indole spectroscopy by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-22 17:46:50 as
	Photochemistry of the model phototropic system involving flavines and indoles. III. A spectroscopic study of the polarized luminescence of indoles [My Copy] Journal of the American Chemical Society, Vol. 91, No. 17. (1 August 1969), pp. 4892-4906. by Pill-Soon Song, William E. Kurtin posted to ab-initio indole spectroscopy by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-22 17:45:50 as
	On the possible role of a mixed valence--Rydberg state in the fluorescence of indoles [My Copy] The Journal of Chemical Physics, Vol. 67, No. 7. (1977), pp. 3274-3281. by Hans Lami posted to ab-initio indole spectroscopy by A_Coletta_Thesis on 2009-07-22 17:29:21 as along with 1 group Structural Biology Group TorVergata
	Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution [My Copy] The Journal of Chemical Physics, Vol. 126, No. 8. (2007), 084509. by Fabrizio Santoro, Roberto Improta, Alessandro Lami, Julien Bloino, Vincenzo Barone posted to ab-initio frequency spectra td-dft by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-22 16:15:19 as
	Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg--Teller effect: The Q[sub x] band of porphyrin as a case study [My Copy] The Journal of Chemical Physics, Vol. 128, No. 22. (2008), 224311. by Fabrizio Santoro, Alessandro Lami, Roberto Improta, Julien Bloino, Vincenzo Barone posted to ab-initio frequency spectra td-dft by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-22 16:14:51 as
	Accurate Theoretical Chemistry with Coupled Pair Models [My Copy] Accounts of Chemical Research, Vol. 42, No. 5. (19 May 2009), pp. 641-648. by Frank Neese, Andreas Hansen, Frank Wennmohs, Stefan Grimme posted to ab-initio cepa by Gershom on 2009-07-21 18:03:25 as along with 1 person Fortran
	Quantitative prediction of gas-phase [sup 17]O nuclear magnetic shielding constants [My Copy] The Journal of Chemical Physics, Vol. 131, No. 2. (2009), 024116. by Alexander A. Auer posted to 17o ab-initio dft nmr by Gershom on 2009-07-16 13:52:09 as
	Density-Functional Studies on the Structure and Vibrational Spectra of Transient Intermediates of p-Benzoquinone [My Copy] The Journal of Physical Chemistry A, Vol. 101, No. 24. (1 June 1997), pp. 4449-4459. by Pothukattil Mohandas, Siva Umapathy posted to ab-initio frequency by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-05 23:34:09 as
	Identification of Isomers from Calculated Vibrational Spectra. A Density Functional Study of Tetrachlorinated Dibenzodioxins [My Copy] Journal of the American Chemical Society, Vol. 117, No. 14. (1 April 1995), pp. 4167-4172. by Guntram Rauhut, Peter Pulay posted to ab-initio dft frequency infra_red by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-07-03 18:22:52 as
	Molecular Dynamics Simulation of Liquid Water: Hybrid Density Functionals† [My Copy] The Journal of Physical Chemistry B, Vol. 110, No. 8. (1 March 2006), pp. 3685-3691. by Teodora Todorova, Ari P. Seitsonen, Jurg Hutter, I-Feng W. Kuo, Christopher J. Mundy posted to ab-initio dynamics molecular structure water by whitead to the group Jiang Research Group on 2009-06-26 18:52:22 as
	Electric field effects on water clusters (n = 3--5): Systematic ab initio study of structures, energetics, and transition states [My Copy] The Journal of Chemical Physics, Vol. 124, No. 9. (2006), 094308. by Young C. Choi, Chaeho Pak, Kwang S. Kim posted to ab-initio md qm structure water by whitead to the group Jiang Research Group on 2009-06-25 23:37:31 as
	The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water [My Copy] The Journal of Chemical Physics, Vol. 122, No. 1. (2005), 014515. by Joost Vandevondele, Fawzi Mohamed, Matthias Krack, Jürg Hutter, Michiel Sprik, Michele Parrinello posted to ab-initio md qm structure water by whitead to the group Jiang Research Group on 2009-06-25 23:37:04 as
	How can ab initio simulations address risks in nanotech? [My Copy] Nat Nano, Vol. 4, No. 6. (June 2009), pp. 332-335. by Amanda S. Barnard posted to ab-initio nanotechnology by yse on 2009-06-15 22:31:45 as along with 2 people sobolevnrm paulschlesinger
	Theory of Hypervalency: Recoupled Pair Bonding in SFn (n = 1−6) [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by David E. Woon, Thom H. Dunning posted to ab-initio pseudohypervalence sf6 by Gershom on 2009-06-07 10:10:14 as
	Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model [My Copy] Journal of Computational Chemistry, Vol. 24, No. 6. (2003), pp. 669-681. by Maurizio Cossi, Nadia Rega, Giovanni Scalmani, Vincenzo Barone posted to ab-initio pcm by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-06-05 17:04:28 as
	Anchoring the potential energy surface of the diacetylene dimer [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 107, No. 8. (2009), pp. 923-928. by Adel M. Elsohly, Brian W. Hopkins, Kari L. Copeland, Gregory S. Tschumper posted to ab-initio diacetylene-dimer weak-interactions by Gershom on 2009-06-03 09:49:46 as
	Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 107, No. 8. (2009), pp. 963-975. by Florian A. Bischoff, Sandra Wolfsegger, David P. Tew, Wim Klopper posted to ab-initio basis-sets explicitly-correlated-methods thermochemistry by Gershom on 2009-06-02 17:03:05 as
	Towards the intrinsic error of the correlation consistent Composite Approach (ccCA) [My Copy] Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, Vol. 107, No. 8. (2009), pp. 1107-1121. by Nathan J. Deyonker, Brent R. Wilson, Aaron W. Pierpont, Thomas R. Cundari, Angela K. Wilson posted to ab-initio ccca thermochemistry by Gershom on 2009-06-02 16:55:27 as
	Accurate electrical and spectroscopic properties ofX1Σ+ BeO from coupled-cluster methods [My Copy] Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 90, No. 5. (1 March 1995), pp. 341-355. by John D. Watts, Miroslav Urban, Rodney J. Bartlett posted to ab-initio beo beryllium-monoxide coupled-cluster by Gershom on 2009-05-28 14:43:57 as
	UV−Vis Spectra of the Anticancer Campothecin Family Drugs in Aqueous Solution: Specific Spectroscopic Signatures Unraveled by a Combined Computational and Experimental Study [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 16. (23 April 2009), pp. 5369-5375. by Nico Sanna, Giovanni Chillemi, Lorenzo Gontrani, et al.Andrea Grandi, Giordano Mancini, Silvia Castelli, Giuseppe Zagotto, Costantino Zazza, Vincenzo Barone, Alessandro Desideri posted to ab-initio camptothecin spectra uv_spectra by A_Coletta_Thesis to the group Structural Biology Group TorVergata on 2009-05-24 15:46:22 as
	Ab initio modeling of small proteins by iterative TASSER simulations [My Copy] BMC Biology, Vol. 5 (08 May 2007), 17. by Sitao Wu, Jeffrey Skolnick, Yang Zhang posted to ab-initio post-defense tasser by kgutwin on 2009-05-20 07:47:17 as along with 2 people saunders j3xucite
	Template-based modeling and free modeling by I-TASSER in CASP7 [My Copy] Proteins: Structure, Function, and Bioinformatics, Vol. 69, No. S8. (2007), pp. 108-117. by Yang Zhang posted to casp post-defense predictions structure tasser ab-initio by kgutwin on 2009-05-20 07:39:31 as
	Structure prediction for CASP7 targets using extensive all-atom refinement with Rosetta@home. [My Copy] Proteins, Vol. 69, No. S8. (25 September 2007), pp. 118-128. by Rhiju Das, Bin Qian, Srivatsan Raman, et al.Robert Vernon, James Thompson, Philip Bradley, Sagar Khare, Michael D D. Tyka, Divya Bhat, Dylan Chivian, David E E. Kim, William H H. Sheffler, Lars Malmström, Andrew M M. Wollacott, Chu Wang, Ingemar Andre, David Baker posted to casp post-defense predictions rosetta structure ab-initio by kgutwin on 2009-05-20 07:37:22 as along with 3 people mcbla jwm Ema
	Macromolecular Modeling with Rosetta [My Copy] Annual Review of Biochemistry, Vol. 77, No. 1. (2008), pp. 363-382. by Rhiju Das, David Baker posted to ab-initio post-defense review rosetta by kgutwin on 2009-05-20 07:36:42 as along with 9 people bmduggan choonpeng mijam carlk phoenixzxl krapnik flbarroso saunders gisle
	Toward High-Resolution de Novo Structure Prediction for Small Proteins [My Copy] Science, Vol. 309, No. 5742. (16 September 2005), pp. 1868-1871. by Philip Bradley, Kira M. S. Misura, David Baker posted to ab-initio post-defense predictions rosetta structure by kgutwin on 2009-05-19 04:17:00 as along with 11 people and 4 groups ucbcjbm paddydu BragilMassoud ana barry thaliana jwm vavi marcius gbart thamelry structural_bioinformatics Bioinformatics BioinfoCIPF SGU-CIPF
	Interatomic potential for the <I>X</I><SUP><FONT SIZE='-1'>1</FONT></SUP>Sigma<SUP><FONT SIZE='-1'>+</FONT></SUP><SUB><FONT SIZE='-1'><I>g</I></FONT></SUB> state of Be<SUB><FONT SIZE='-1'>2</FONT></SUB>, revisited [My Copy] International Journal of Quantum Chemistry, Vol. 101, No. 2. (2005), pp. 201-210. by I. Røeggen, L. Veseth posted to ab-initio be2 beryllium-dimer geminal by Gershom on 2009-05-18 11:31:16 as
	A procedure for computing accurate ab initio quartic force fields: Application to HO[sub 2][sup +] and H[sub 2]O [My Copy] The Journal of Chemical Physics, Vol. 129, No. 4. (2008), 044312. by Xinchuan Huang, Timothy J. Lee posted to ab-initio anharmonic water by Gershom on 2009-05-18 10:25:00 as
	Bimolecular reaction rates from ring polymer molecular dynamics [My Copy] The Journal of Chemical Physics, Vol. 130, No. 17. (2009), 174713. by Rosana C. Guevara, Yury V. Suleimanov, David E. Manolopoulos posted to ab-initio by dlimmer on 2009-05-11 21:42:56 as

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dft	48
parametrization	38
spectra	28
strain	24
structure_prediction	24
useful_parameters	24
adsorption	23
ribbons	23
water	22
molecular_dynamics	21
td-dft	20
biophysics	18
graphane	16
nmr	16
quantum-mechanics	15
chemical_shifts	14
metals	14
structure	14
cafasp	12
charges	12
related	12
casp	11
chemistry	11
edges	11
experiment	11
force_field	10
magnetism	10
protein	10
bioinformatics	9
chemical_doping	9
elasticity	9
frequency	9
gap_generation	9
protein_structure	9
resp	9
spectroscopy	9
vacancies	9
pcm	8
epitaxial_graphene	7
hydrogenation	7
indole	7
md	7
comparative_modeling	6
computational-chemistry	6
computational_biology	6
dynamics	6
electronic_structure	6
hydrogen_storage	6
molecular	6
protein_domains	6
rna	6
solvation	6
solvent	6
thesis2008	6
topoisomerase	6
applications	5
bilayer	5
camptothecin	5
disorder	5
disorder-substitutional	5
dna	5
post-defense	5
raman	5
ripples	5
topotecan	5
useful_calculations	5
basis_set	4
cd	4
computation	4
epr	4
fabrication_techniques	4
fluorescence	4
giao	4
helium	4
modeling	4
nanotubes	4
perturbation_theory	4
phonons	4
qm	4
review	4
uv_spectra	4
algorithms	3
arpes	3
bn	3
dimer	3
folding	3
free-energy	3
gapped_graphene	3
hydrogen-bond	3
infra_red	3
model_assessment	3
moire	3
multilayer	3
predictions	3
rosetta	3
software	3
stm	3
substrates	3
superlattices	3
thermochemistry	3

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