Peverati, Roberto: search on Z-Library

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1

An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 289 KB

english, 2012

2

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.79 MB

english, 2012

3

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

Peverati, Roberto, Truhlar, Donald G.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 331 KB

english, 2012

4

Orbital optimized double-hybrid density functionals

Peverati, Roberto, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1008 KB

english, 2013

5

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

Peverati, Roberto, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 681 KB

english, 2012

6

Statistically Representative Databases for Density Functional Theory via Data Science

Morgante, Pierpaolo, Peverati, Roberto

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 1.78 MB

english, 2019

7

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

Peverati, Roberto, Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 800 KB

english, 2012

8

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies

Isegawa, Miho, Peverati, Roberto, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 647 KB

english, 2012

9

A VB calculation for the excited bound state of the H2 molecule

Valerio Magnasco, Roberto Peverati

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 172 KB

english, 2006

10

Erratum: “Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies” [J. Chem. Phys. 137, 244104 (2012)]

Isegawa, Miho, Peverati, Roberto, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 313 KB

english, 2014

11

ACCDB: A collection of chemistry databases for broad computational purposes

Morgante, Pierpaolo, Peverati, Roberto

Journal:

Journal of Computational Chemistry

Year:

2018

Language:

english

File:

PDF, 1.19 MB

english, 2018

12

Convenient Access to Gallium(I) Cations through Hydrogen Elimination from Cationic Gallium(III) Hydrides

Wehmschulte, Rudolf J., Peverati, Roberto, Powell, Douglas R.

Journal:

Inorganic Chemistry

Year:

2019

Language:

english

File:

PDF, 840 KB

english, 2019

13

Improved Identification of Isomeric Steroids using the PaternÃ²-BÃ¼chi Reaction with Ion Mobility-Mass Spectrometry

Maddox, Samuel W., Olsen, Stine S.H., Velosa, Diana C., Burkus-Matesevac, Aurora, Peverati, Roberto, Chouinard, Christopher D.

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2020

File:

PDF, 626 KB

2020

14

Formation and Stability of C 6 H 3+ Isomers

Peverati, Roberto, Bera, Partha P., Lee, Timothy J., Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.40 MB

english, 2014

15

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

Peverati, Roberto, Baldridge, Kim K.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 40 KB

english, 2010

16

The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations

Morgante, Pierpaolo, Peverati, Roberto

Journal:

International Journal of Quantum Chemistry

Year:

2020

File:

PDF, 2.37 MB

2020

17

Synthesis of electrophilic N-heterocyclic carbenes based on azahelicene

Morgante, Pierpaolo, Captain, Burjor, Chouinard, Christopher D., Peverati, Roberto, Takenaka, Norito

Journal:

Tetrahedron Letters

Year:

2020

File:

PDF, 601 KB

2020

18

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

Peverati, Roberto, Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 950 KB

english, 2011

19

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

Peverati, Roberto, Baldridge, Kim K

Journal:

Journal of Chemical Theory and Computation

Year:

2008

Language:

english

File:

PDF, 882 KB

english, 2008

20

Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient

Peverati, Roberto, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 4.49 MB

english, 2011

21

QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

Konkov, Vladimir, Peverati, Roberto

Journal:

Year:

2019

Language:

english

File:

PDF, 1.10 MB

english, 2019

22

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

Peverati, Roberto, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 442 KB

english, 2011

23

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

Peverati, Roberto, Zhao, Yan, Truhlar, Donald G.

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

24

Fitting elephants in the density functionals zoo: Statistical criteria for the evaluation of density functional theory methods as a suitable replacement for counting parameters

Peverati, Roberto

Journal:

International Journal of Quantum Chemistry

Year:

2020

File:

PDF, 4.10 MB

2020

25

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

Peverati, Roberto, Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 555 KB

english, 2012

26

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation

Li, Ruifang, Peverati, Roberto, Isegawa, Miho, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 435 KB

english, 2013

27

Axial-Chiral Biisoquinoline N , N ′-Dioxides Bearing Polar Aromatic C-H Bonds as Catalysts in Sakurai-Hosomi-Denmark Allylation

Reep, Carlyn, Morgante, Pierpaolo, Peverati, Roberto, Takenaka, Norito

Journal:

Organic Letters

Year:

2018

Language:

english

File:

PDF, 833 KB

english, 2018

28

INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF ${{\rm{C}}}_{4}{{{\rm{H}}}_{3}}^{+}$ ${{\rm{C}}}_{6}{{{\rm{H}}}_{3}}^{+}$ AND ${{\rm{C}}}_{6}{{{\rm{H}}}_{5}}^{+}$ AND THEIR FORMATION PATHWAYS

Peverati, Roberto, Bera, Partha P., Lee, Timothy J., Head-Gordon, Martin

Journal:

The Astrophysical Journal

Year:

2016

Language:

english

File:

PDF, 1.45 MB

english, 2016

29

Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers—Implementation and Analysis of Functionals and Extrapolation Procedures

Peverati, Roberto, Macrina, Marina, Baldridge, Kim K.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 3.24 MB

english, 2010

30

Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C 4 H 2+ , C 6 H 2+ and C 6 H 4+ and their formation paths from acetylene and its fragments

Bera, Partha P., Peverati, Roberto, Head-Gordon, Martin, Lee, Timothy J.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.33 MB

english, 2015

31

What Is the Structure of the Naphthalene–Benzene Heterodimer Radical Cation? Binding Energy, Charge Delocalization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations

Attah, Isaac K., Platt, Sean P., Meot-Ner (Mautner), Michael, El-Shall, M. Samy, Peverati, Roberto, Head-Gordon, Martin

Journal:

The Journal of Physical Chemistry Letters

Year:

2015

Language:

english

File:

PDF, 1.50 MB

english, 2015

32

Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution

Peverati, Roberto, Baldridge, Kim K.

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 4.81 MB

english, 2009

33

Ozone-Induced Cleavage of Endocyclic CâC Double Bonds within Steroid Epimers Produces Unique Gas-Phase Conformations

Maddox, Samuel W., Fraser Caris, Robert H., Baker, Kristie L., Burkus-Matesevac, Aurora, Peverati, Roberto, Chouinard, Christopher D.

Journal:

Journal of the American Society for Mass Spectrometry

Year:

2020

Language:

english

File:

PDF, 1.87 MB

english, 2020

34

Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods

Zhao, Yan, Ng, Hou T., Peverati, Roberto, Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 263 KB

english, 2012

35

Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation

Peverati, Roberto, Siegel, Jay S., Baldridge, Kim K.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

36

Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT

Yang, Ke, Peverati, Roberto, Truhlar, Donald G., Valero, Rosendo

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 764 KB

english, 2011

37

Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C–N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine

Peverati, Roberto, Platt, Sean P, Attah, Isaac K., Aziz, Saadullah G., El-Shall, M. Samy, Head-Gordon, Martin

Journal:

Journal of the American Chemical Society

Year:

2017

Language:

english

File:

PDF, 1.26 MB

english, 2017

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