Janesko, Benjamin G.: search on Z-Library

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1

Tunable model promoters in DFT simulations of catalysts

Mahler, Andrew, Panno, Kassidy, Janesko, Benjamin G., Moncho, Salvador, Brothers, Edward N.

Journal:

Journal of Computational Chemistry

Year:

2019

Language:

english

File:

PDF, 1.43 MB

english, 2019

2

Density functionals for nondynamical correlation constructed from an upper bound to the exact exchange energy density

Janesko, Benjamin G., Scalmani, Giovanni, Frisch, Michael J.

Journal:

Molecular Physics

Year:

2018

Language:

english

File:

PDF, 2.24 MB

english, 2018

3

Influence of the Alkyl Substituents Spacing on the Solar Cell Performance of Benzodithiophene Semiconducting Polymers

Sista, Prakash, Xue, Bofei, Wilson, Mitchell, Holmes, Natalie, Kularatne, Ruvini S., Nguyen, Hien, Dastoor, Paul C., Belcher, Warwick, Poole, Katelyn, Janesko, Benjamin G., Biewer, Michael C., Stefan,

Journal:

Year:

2012

Language:

english

File:

PDF, 3.17 MB

english, 2012

4

Testing Exact Upper Bounds to Exact Exchange

Proynov, Emil, Janesko, Benjamin G.

Journal:

Journal of Chemical Theory and Computation

Year:

2017

Language:

english

File:

PDF, 720 KB

english, 2017

5

Chain-Length-Dependent Vibrational Resonances in Alkanethiol Self-Assembled Monolayers Observed on Plasmonic Nanoparticle Substrates

Levin, Carly S., Janesko, Benjamin G., Bardhan, Rizia, Scuseria, Gustavo E., Hartgerink, Jeffrey D., Halas, Naomi J.

Journal:

Year:

2006

Language:

english

File:

PDF, 125 KB

english, 2006

6

How far do electrons delocalize?

Janesko, Benjamin G., Scalmani, Giovanni, Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 4.20 MB

english, 2014

7

Quantifying Electron Delocalization in Electrides

Janesko, Benjamin G., Scalmani, Giovanni, Frisch, Michael J.

Journal:

Journal of Chemical Theory and Computation

Year:

2015

Language:

english

File:

PDF, 4.46 MB

english, 2015

8

When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis

Mahler, Andrew, Janesko, Benjamin G., Moncho, Salvador, Brothers, Edward N.

Journal:

The Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.15 MB

english, 2018

9

A Benchmark Study of H 2 Activation by Au 3 and Ag 3 Clusters

Moncho, Salvador, Brothers, Edward N., Janesko, Benjamin G.

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.00 MB

english, 2013

10

Accurate Surface Chemistry beyond the Generalized Gradient Approximation: Illustrations for Graphene Adatoms

Janesko, Benjamin G., Barone, Veronica, Brothers, Edward N.

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

11

Efficient syntheses of macrocycles ranging from 22â28 atoms through spontaneous dimerization to yield bis-hydrazones

Sharma, Vishal R., Mehmood, Arshad, Janesko, Benjamin G., Simanek, Eric E.

Journal:

Year:

2020

Language:

english

File:

PDF, 1.47 MB

english, 2020

12

pâSubstituted Tris(2âpyridylmethyl)amines as Ligands for Highly Active ATRP Catalysts: Facile Synthesis and Characterization

Matyjaszewski, Krzysztof, Enciso, Alan E., Lorandi, Francesca, Mehmood, Arshad, Fantin, Marco, Szczepaniak, Grzegorz, Janesko, Benjamin G.

Journal:

Angewandte Chemie International Edition

Year:

2020

File:

PDF, 1.22 MB

2020

13

Synthesis, characterization, and computational modeling of benzodithiophene donor–acceptor semiconducting polymers

Prakash Sista, Jing Hao, Sussana Elkassih, Elena E. Sheina, Michael C. Biewer, Benjamin G. Janesko, Mihaela C. Stefan

Journal:

Journal of Polymer Science Part A: Polymer Chemistry

Year:

2011

Language:

english

File:

PDF, 628 KB

english, 2011

14

Computational study of fluoroquinolone binding to Mg(H2O)N2+ and its applicability to future drug design

Bridle, Mark J., Janesko, Benjamin G.

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 1001 KB

english, 2017

15

An Orbital-Overlap Complement to Ligand and Binding Site Electrostatic Potential Maps

Mehmood, Arshad, Jones, Stephanie Ing, Tao, Peng, Janesko, Benjamin G.

Journal:

Journal of Chemical Information and Modeling

Year:

2018

Language:

english

File:

PDF, 2.02 MB

english, 2018

16

Tunable Fictitious Substituent Effects on the π–π Interactions of Substituted Sandwich Benzene Dimers

Garcia, Amee M., Determan, John J., Janesko, Benjamin G.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 832 KB

english, 2014

17

Assessment of a density functional with full exact exchange and balanced non-locality of correlation

Jiménez-Hoyos, Carlos A., Janesko, Benjamin G., Scuseria, Gustavo E., Staroverov, Viktor N., Perdew, John P.

Journal:

Molecular Physics

Year:

2009

Language:

english

File:

PDF, 247 KB

english, 2009

18

Hybrid functionals including random phase approximation correlation and second-order screened exchange

Paier, Joachim, Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E., Grüneis, Andreas, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 693 KB

english, 2010

19

M11plus: A Range-Separated Hybrid Meta Functional with Both Local and Rung-3.5 Correlation Terms and High Across-the-Board Accuracy for Chemical Applications

Verma, Pragya, Janesko, Benjamin G., Wang, Ying, He, Xiao, Scalmani, Giovanni, Frisch, Michael J., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Year:

2019

File:

PDF, 1.05 MB

2019

20

Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals

Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.37 MB

english, 2009

21

Long-range-corrected hybrids including random phase approximation correlation

Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 413 KB

english, 2009

22

Study of the Polydispersity of Grafted Poly(dimethylsiloxane) Surfaces Using Single-Molecule Atomic Force Microscopy †

Al-Maawali, Sabah, Bemis, Jason E., Akhremitchev, Boris B., Leecharoen, Rojana, Janesko, Benjamin G., Walker, Gilbert C.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 125 KB

english, 2001

23

Unraveling the Role of Alkyl F on CH−π Interactions and Uncovering the Tipping Point for Fluorophobicity

Ams, Mark R., Fields, Michael, Grabnic, Timothy, Janesko, Benjamin G., Zeller, Matthias, Sheridan, Rose, Shay, Amanda

Journal:

Journal of Organic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

24

An Orbital-Overlap Complement to Atomic Partial Charge

Mehmood, Arshad, Janesko, Benjamin G.

Journal:

Angewandte Chemie

Year:

2017

Language:

english

File:

PDF, 815 KB

english, 2017

25

Using Nonempirical Semilocal Density Functionals and Empirical Dispersion Corrections to Model Dative Bonding in Substituted Boranes

Janesko, Benjamin G.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 638 KB

english, 2010

26

A new triazine bearing a pyrazolone group capable of copper, nickel, and zinc chelation

Yepremyan, Akop, Mehmood, Arshad, Brewer, Samantha M., Barnett, Madalyn M., Janesko, Benjamin G., Akkaraju, Giridhar, Simanek, Eric E., Green, Kayla N.

Journal:

Year:

2018

Language:

english

File:

PDF, 1007 KB

english, 2018

27

Computational Mechanistic Study of Stereoselective Suzuki Coupling of an α-Cyano-Activated Secondary Alkyl

Pudasaini, Bimal, Janesko, Benjamin G.

Journal:

Organometallics

Year:

2012

Language:

english

File:

PDF, 3.61 MB

english, 2012

28

Using molecular similarity to construct accurate semiempirical electronic structure theories

Janesko, Benjamin G., Yaron, David

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 414 KB

english, 2004

29

Erratum: “Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions” [J. Chem. Phys. 131, 034110 (2009)]

Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 33 KB

english, 2010

30

Local hybrids as a perturbation to global hybrid functionals

Haunschild, Robin, Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 565 KB

english, 2009

31

Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals

Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 451 KB

english, 2008

32

P(═O)H to P–OH Tautomerism: A Theoretical and Experimental Study

Janesko, Benjamin G., Fisher, Henry C., Bridle, Mark J., Montchamp, Jean-Luc

Journal:

Journal of Organic Chemistry

Year:

2015

Language:

english

File:

PDF, 1.67 MB

english, 2015

33

Reducing density-driven error without exact exchange

Janesko, Benjamin G.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.98 MB

english, 2017

34

Magnetic exchange couplings evaluated with Rung 3.5 density functionals

Phillips, Jordan J., Peralta, Juan E., Janesko, Benjamin G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 382 KB

english, 2011

35

pâSubstituted Tris(2âpyridylmethyl)amines as Ligands for Highly Active ATRP Catalysts: Facile Synthesis and Characterization

Matyjaszewski, Krzysztof, Enciso, Alan E., Lorandi, Francesca, Mehmood, Arshad, Fantin, Marco, Szczepaniak, Grzegorz, Janesko, Benjamin G.

Journal:

Angewandte Chemie

Year:

2020

File:

PDF, 1.22 MB

2020

36

Application of Screened Hybrid Density Functional Theory to Ammonia Decomposition on Silicon

Sniatynsky, Richard, Janesko, Benjamin G., El-Mellouhi, Fedwa, Brothers, Edward N.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

37

Explicitly correlated divide-and-conquer-type electronic structure calculations based on two-electron reduced density matrices

Janesko, Benjamin G., Yaron, David

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 345 KB

english, 2003

38

Why are GGAs so accurate for reaction kinetics on surfaces? Systematic comparison of hybrid vs. nonhybrid DFT for representative reactions

Mahler, Andrew, Janesko, Benjamin G., Moncho, Salvador, Brothers, Edward N.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.91 MB

english, 2017

39

Calculation of magnetic properties with density functional approximations including rung 3.5 ingredients

Scalmani, Giovanni, Frisch, Michael J., Janesko, Benjamin G.

Journal:

The Journal of Chemical Physics

Year:

2020

File:

PDF, 1.19 MB

2020

40

Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts †

Jiménez-Hoyos, Carlos A., Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 341 KB

english, 2009

41

Practical auxiliary basis implementation of Rung 3.5 functionals

Janesko, Benjamin G., Scalmani, Giovanni, Frisch, Michael J.

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

42

Simulating periodic trends in the structure and catalytic activity of coinage metal nanoribbons

Determan, John J., Moncho, Salvador, Brothers, Edward N., Janesko, Benjamin G.

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 619 KB

english, 2015

43

Generalized gradient approximation model exchange holes for range-separated hybrids

Henderson, Thomas M., Janesko, Benjamin G., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

44

Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

Janesko, Benjamin G., Henderson, Thomas M., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 445 KB

english, 2009

45

An Orbital-Overlap Complement to Atomic Partial Charge

Mehmood, Arshad, Janesko, Benjamin G.

Journal:

Angewandte Chemie International Edition

Year:

2017

Language:

english

File:

PDF, 864 KB

english, 2017

46

Rung 3.5 density functionals: Another step on Jacob's ladder

Benjamin G. Janesko

Journal:

International Journal of Quantum Chemistry

Year:

2012

Language:

english

File:

PDF, 209 KB

english, 2012

47

Self-consistent generalized Kohn-Sham local hybrid functionals of screened exchange: Combining local and range-separated hybridization

Janesko, Benjamin G., Krukau, Aliaksandr V., Scuseria, Gustavo E.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 173 KB

english, 2008

48

Sulfonylurea Receptor-1

Jha, Ruchira M., Puccio, Ava M., Chou, Sherry Hsiang-Yi, Chang, Chung-Chou H., Wallisch, Jessica S., Molyneaux, Bradley J., Zusman, Benjamin E., Shutter, Lori A., Poloyac, Samuel M., Janesko-Feldman,

Journal:

Critical Care Medicine

Year:

2017

Language:

english

File:

PDF, 689 KB

english, 2017

49

Predicting Ion Mobility Collision Cross Sections Directly from Standard Quantum Chemistry Software

Mehmood, Arshad, Janesko, Benjamin G.

Journal:

Journal of Mass Spectrometry

Year:

2018

Language:

english

File:

PDF, 286 KB

english, 2018

50

Comparing modern density functionals for conjugated polymer band structures: Screened hybrid, Minnesota, and Rung 3.5 approximations

Janesko, Benjamin G.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 663 KB

english, 2011

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