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1

Roadmap on Post-DFT Methods for Nanoscience

Per, Manolo, Cleland, Deidre M

Journal:

Year:

2020

File:

PDF, 3.46 MB

2020

2

Efficient calculation of unbiased expectation values in diffusion quantum Monte Carlo

Per, Manolo C., Snook, Ian K., Russo, Salvy P.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 225 KB

english, 2012

3

How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations?

Per, Manolo C., Walker, Kelly A., Russo, Salvy P.

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 416 KB

english, 2012

4

An analysis of the correlation energy contribution to the interaction energy of inert gas dimers

Snook, Ian, Per, Manolo C., Russo, Salvy P.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 109 KB

english, 2008

5

Delocalized Oxygen as the Origin of Two-Level Defects in Josephson Junctions

DuBois, Timothy C., Per, Manolo C., Russo, Salvy P., Cole, Jared H.

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 1.44 MB

english, 2013

6

Ab initiocalculation of valley splitting in monolayerδ-doped phosphorus in silicon

Daniel W Drumm, Akin Budi, Manolo C Per, Salvy P Russo…

Journal:

Nanoscale Research Letters

Year:

2013

Language:

english

File:

PDF, 430 KB

english, 2013

7

Efficient protocol for quantum Monte Carlo calculations of hydrogen abstraction barriers: Application to methanol

Swann, Ellen T., Coote, Michelle L., Barnard, Amanda S., Per, Manolo C.

Journal:

International Journal of Quantum Chemistry

Year:

2017

Language:

english

File:

PDF, 723 KB

english, 2017

8

Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus

Per, Manolo C., Snook, Ian K., Russo, Salvy P.

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 474 KB

english, 2011

9

Anisotropic intracule densities and electron correlation in H[sub 2]: A quantum Monte Carlo study

Per, Manolo C., Russo, Salvy P., Snook, Ian K.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 958 KB

english, 2009

10

Performance of quantum Monte Carlo for calculating molecular bond lengths

Cleland, Deidre M., Per, Manolo C.

Journal:

The Journal of Chemical Physics

Year:

2016

Language:

english

File:

PDF, 506 KB

english, 2016

11

Density functional orbitals in quantum Monte Carlo: The importance of accurate densities

Per, Manolo C., Fletcher, Emily K., Cleland, Deidre M.

Journal:

The Journal of Chemical Physics

Year:

2019

Language:

english

File:

PDF, 802 KB

english, 2019

12

Electron correlation effects in isomers of C20

Cleland, Deidre M, Fletcher, Emily K, Kuperman, Ariel, Per, Manolo

Journal:

Journal of Physics: Materials

Year:

2020

Language:

english

File:

PDF, 1.81 MB

english, 2020

13

Reliable radical stabilization energies from diffusion Monte Carlo calculations

Per, Manolo C., Fletcher, Emily K., Swann, Ellen T., Cleland, Deidre M.

Journal:

Journal of Computational Chemistry

Year:

2020

File:

PDF, 576 KB

2020

14

Ab initio electronic properties of dual phosphorus monolayers in silicon

Drumm, Daniel W, Per, Manolo C, Budi, Akin, Hollenberg, Lloyd CL, Russo, Salvy P

Journal:

Nanoscale Research Letters

Year:

2014

Language:

english

File:

PDF, 1.74 MB

english, 2014

15

Erratum: Delocalized Oxygen as the Origin of Two-Level Defects in Josephson Junctions [Phys. Rev. Lett. 110, 077002 (2013)]

DuBois, Timothy C., Per, Manolo C., Russo, Salvy P., Cole, Jared H.

Journal:

Physical Review Letters

Year:

2014

Language:

english

File:

PDF, 1.39 MB

english, 2014

16

Size and shape dependent deprotonation potential and proton affinity of nanodiamond

Barnard, Amanda S, Per, Manolo C

Journal:

Year:

2014

Language:

english

File:

PDF, 938 KB

english, 2014

17

Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo

Per, Manolo C., Cleland, Deidre M.

Journal:

The Journal of Chemical Physics

Year:

2017

Language:

english

File:

PDF, 547 KB

english, 2017

18

Electron-nucleus cusp correction and forces in quantum Monte Carlo

Per, Manolo C., Russo, Salvy P., Snook, Ian K.

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 179 KB

english, 2008

19

Evaluation of the permutational structure of quantum gases at finite temperature

Springall, Ryan, Per, Manolo, Snook, Ian

Journal:

Physical Review E

Year:

2007

Language:

english

File:

PDF, 481 KB

english, 2007

20

Molecular ionization and deprotonation energies as indicators of functional coating performance

Breedon, Michael, Per, Manolo C., Cole, Ivan S., Barnard, Amanda S.

Journal:

Journal of Materials Chemistry A

Year:

2014

Language:

english

File:

PDF, 994 KB

english, 2014

21

Impact of distributions and mixtures on the charge transfer properties of graphene nanoflakes

Shi, Hongqing, Rees, Robert J., Per, Manolo C., Barnard, Amanda S.

Journal:

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

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