Zahariev, Federico E.: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

Don't use scam websites

1

Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State of p -Nitroaniline in Water: An Application of the TDDFT/EFP1 Method

Sok, Sarom, Willow, Soohaeng Y., Zahariev, Federico, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

2

Ground-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential

Levy, Mel, Zahariev, Federico

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 118 KB

english, 2014

3

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method

Brorsen, Kurt R., Zahariev, Federico, Nakata, Hiroya, Fedorov, Dmitri G., Gordon, Mark S.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.08 MB

english, 2014

4

Functional derivative of the universal density functional in Fock space

Zahariev, Federico E., Wang, Yan Alexander

Journal:

Physical Review A

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

5

On augmented Kohn–Sham potential for energy as a simple sum of orbital energies

Levy, Mel, Zahariev, Federico

Journal:

Molecular Physics

Year:

2016

Language:

english

File:

PDF, 502 KB

english, 2016

6

Properties of Augmented Kohn–Sham Potential for Energy as Simple Sum of Orbital Energies

Zahariev, Federico, Levy, Mel

Journal:

Journal of Physical Chemistry A

Year:

2017

Language:

english

File:

PDF, 359 KB

english, 2017

7

ParFit: A Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data

Zahariev, Federico, De Silva, Nuwan, Gordon, Mark S., Windus, Theresa L., Dick-Perez, Marilu

Journal:

Journal of Chemical Information and Modeling

Year:

2017

Language:

english

File:

PDF, 521 KB

english, 2017

8

Nodal variational principle for excited states

Zahariev, Federico, Gordon, Mark S., Levy, Mel

Journal:

Physical Review A

Year:

2018

Language:

english

File:

PDF, 507 KB

english, 2018

9

Density- and spin-density-functional theories through spin-free wave functions

Zahariev, Federico, Levy, Mel

Journal:

Physical Review A

Year:

2019

File:

PDF, 238 KB

2019

10

Synthesis, Structure, and Computational Studies of Soluble Conjugated Multidentate Macrocycles.

Amanda J. Gallant, Joseph K.-H. Hui, Federico E. Zahariev, Yan Alexander Wang, Mark J. MacLachlan

Journal:

Year:

2005

File:

PDF, 8 KB

2005

11

Symmetry and degeneracy in density functional theory

Jacob Katriel, Federico Zahariev, Kieron Burke

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

12

Implementation of the analytic energy gradient for the combined time-dependent density functional theory∕effective fragment potential method: Application to excited-state molecular dynamics simulations

Minezawa, Noriyuki, De Silva, Nuwan, Zahariev, Federico, Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 740 KB

english, 2011

13

Synthesis, Structure, and Computational Studies of Soluble Conjugated Multidentate Macrocycles

Gallant, Amanda J., Hui, Joseph K.-H., Zahariev, Federico E., Wang, Yan Alexander, MacLachlan, Mark J.

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 671 KB

english, 2005

14

Solvent effects on optical properties of molecules: A combined time-dependent density functional theory/effective fragment potential approach

Yoo, Soohaeng, Zahariev, Federico, Sok, Sarom, Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 508 KB

english, 2008

15

Benchmarking the performance of time-dependent density functional methods

Leang, Sarom S., Zahariev, Federico, Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 3.39 MB

english, 2012

16

Modeling Solvent Effects on Electronic Excited States

DeFusco, Albert, Minezawa, Noriyuki, Slipchenko, Lyudmila V., Zahariev, Federico, Gordon, Mark S.

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 3.11 MB

english, 2011

17

Nonlinear response time-dependent density functional theory combined with the effective fragment potential method

Zahariev, Federico, Gordon, Mark S.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 549 KB

english, 2014

18

A Paradigm for Blue- or Red-Shifted Absorption of Small Molecules Depending on the Site of π-Extension

Hanson, Kenneth, Roskop, Luke, Djurovich, Peter I., Zahariev, Federico, Gordon, Mark S., Thompson, Mark E.

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 2.53 MB

english, 2010

19

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis- Stilbene in ππ* States

Harabuchi, Yu, Keipert, Kristopher, Zahariev, Federico, Taketsugu, Tetsuya, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.77 MB

english, 2014

20

Elucidating the Nature of the Streptomyces plicatus β-Hexosaminidase-Bound Intermediate Using ab initio Molecular Dynamics Simulations

Greig, Ian R., Zahariev, Federico, Withers, Stephen G.

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 1.30 MB

english, 2008

21

The R –7 Dispersion Interaction in the General Effective Fragment Potential Method

Xu, Peng, Zahariev, Federico, Gordon, Mark S.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

22

Structure, Bonding, and Reactivity of Ti and Zr Amidate Complexes: DFT and X-Ray Crystallographic Studies

Thomson, Robert K., Zahariev, Federico E., Zhang, Zhe, Patrick, Brian O., Wang, Yan Alexander, Schafer, Laurel L.

Journal:

Inorganic Chemistry

Year:

2005

Language:

english

File:

PDF, 358 KB

english, 2005

23

Theoretical Studies of Alkyl Radicals in the NaY and HY Zeolites

Ghandi, Khashayar, Zahariev, Federico E., Wang, Yan Alexander

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 344 KB

english, 2005

24

Hamiltonian formulation of weighted-ensemble density-functional theory

Katriel, Jacob, Zahariev, Federico

Journal:

Physical Review A

Year:

2002

Language:

english

File:

PDF, 72 KB

english, 2002

25

Effect of Size and N-Terminal Residue Characteristics on Bacterial Cell Penetration and Antibacterial Activity of the Proline-Rich Peptide Bac7

Guida, Filomena, Benincasa, Monica, Zahariev, Sotir, Scocchi, Marco, Berti, Federico, Gennaro, Renato, Tossi, Alessandro

Journal:

Journal of Medicinal Chemistry

Year:

2015

Language:

english

File:

PDF, 1.89 MB

english, 2015

26

Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems.

Findlater, Alexander D., Zahariev, Federico, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 435 KB

english, 2015

27

Ultra-fast electron capture by electrosterically-stabilized gold nanoparticles

Ghandi, Khashayar, Findlater, Alexander D., Mahimwalla, Zahid, MacNeil, Connor S., Awoonor-Williams, Ernest, Zahariev, Federico, Gordon, Mark S.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.08 MB

english, 2015

28

Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

Nakata, Hiroya, Zahariev, Federico, Schmidt, Michael W., Kitaura, Kazuo, Gordon, Mark S., Nakamura, Shinichiro

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.08 MB

english, 2015

29

Conformations of Organophosphine Oxides

De Silva, Nuwan, Zahariev, Federico, Hay, Benjamin P., Gordon, Mark S., Windus, Theresa L.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.56 MB

english, 2015

30

Silanol-Assisted Carbinolamine Formation in an Amine-Functionalized Mesoporous Silica Surface: Theoretical Investigation by Fragmentation Methods

de Lima Batista, Ana P., Zahariev, Federico, Slowing, Igor I., Braga, Ataualpa A. C., Ornellas, Fernando R., Gordon, Mark S.

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 2.99 MB

english, 2015

31

Predictive Beyond-Mean-Field Rate Equations for Multisite Lattice–Gas Models of Catalytic Surface Reactions: CO Oxidation on Pd(100)

Liu, Da-Jiang, Zahariev, Federico, Gordon, Mark S., Evans, James W.

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 3.26 MB

english, 2016

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@z-lib.do

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски