Pesquisa | BVS Doenças Infecciosas e Parasitárias

1.

How delocalized are the polyacenes?

Mrovec, Martin; Gill, Peter M W.

J Comput Chem ; 45(11): 701-709, 2024 Apr 30.

Artigo em Inglês | MEDLINE | ID: mdl-38100265

2.

Economical Models for Electron Densities.

Black, Ellena K G; Gill, Peter M W.

J Phys Chem A ; 127(44): 9346-9356, 2023 Nov 09.

Artigo em Inglês | MEDLINE | ID: mdl-37906728

3.

Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations.

Black, Ellena K G; Gilbert, Andrew T B; McKenzie, Simon C; Gill, Peter M W.

J Phys Chem A ; 127(3): 842-850, 2023 Jan 26.

Artigo em Inglês | MEDLINE | ID: mdl-36649286

4.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Teale, Andrew M; Helgaker, Trygve; Savin, Andreas; Adamo, Carlo; Aradi, Bálint; Arbuznikov, Alexei V; Ayers, Paul W; Baerends, Evert Jan; Barone, Vincenzo; Calaminici, Patrizia; Cancès, Eric; Carter, Emily A; Chattaraj, Pratim Kumar; Chermette, Henry; Ciofini, Ilaria; Crawford, T Daniel; De Proft, Frank; Dobson, John F; Draxl, Claudia; Frauenheim, Thomas; Fromager, Emmanuel; Fuentealba, Patricio; Gagliardi, Laura; Galli, Giulia; Gao, Jiali; Geerlings, Paul; Gidopoulos, Nikitas; Gill, Peter M W; Gori-Giorgi, Paola; Görling, Andreas; Gould, Tim; Grimme, Stefan; Gritsenko, Oleg; Jensen, Hans Jørgen Aagaard; Johnson, Erin R; Jones, Robert O; Kaupp, Martin; Köster, Andreas M; Kronik, Leeor; Krylov, Anna I; Kvaal, Simen; Laestadius, Andre; Levy, Mel; Lewin, Mathieu; Liu, Shubin; Loos, Pierre-François; Maitra, Neepa T; Neese, Frank; Perdew, John P; Pernal, Katarzyna.

Phys Chem Chem Phys ; 24(47): 28700-28781, 2022 Dec 07.

Artigo em Inglês | MEDLINE | ID: mdl-36269074

5.

Efficient Method for Calculating Effective Core Potential Integrals.

McKenzie, Simon C; Epifanovsky, Evgeny; Barca, Giuseppe M J; Gilbert, Andrew T B; Gill, Peter M W.

J Phys Chem A ; 122(11): 3066-3075, 2018 Mar 22.

Artigo em Inglês | MEDLINE | ID: mdl-29465999

6.

Molecular electronic structure in one-dimensional Coulomb systems.

Ball, Caleb J; Loos, Pierre-François; Gill, Peter M W.

Phys Chem Chem Phys ; 19(5): 3987-3998, 2017 Feb 01.

Artigo em Inglês | MEDLINE | ID: mdl-28106179

7.

Chemistry in one dimension.

Loos, Pierre-François; Ball, Caleb J; Gill, Peter M W.

Phys Chem Chem Phys ; 17(5): 3196-206, 2015 Feb 07.

Artigo em Inglês | MEDLINE | ID: mdl-25518906

8.

Communication: Three-electron coalescence points in two and three dimensions.

Loos, Pierre-François; Bloomfield, Nathaniel J; Gill, Peter M W.

J Chem Phys ; 143(18): 181101, 2015 Nov 14.

Artigo em Inglês | MEDLINE | ID: mdl-26567635

9.

Uniform electron gases. III. Low-density gases on three-dimensional spheres.

Agboola, Davids; Knol, Anneke L; Gill, Peter M W; Loos, Pierre-François.

J Chem Phys ; 143(8): 084114, 2015 Aug 28.

Artigo em Inglês | MEDLINE | ID: mdl-26328825

10.

Tribute to Leo Radom.

Karton, Amir; Martin, Jan M L; Gill, Peter M W.

J Phys Chem A ; 123(48): 10347, 2019 12 05.

Artigo em Inglês | MEDLINE | ID: mdl-31801349

11.

Basis functions for electronic structure calculations on spheres.

Gill, Peter M W; Loos, Pierre-François; Agboola, Davids.

J Chem Phys ; 141(24): 244102, 2014 Dec 28.

Artigo em Inglês | MEDLINE | ID: mdl-25554128

12.

Communication: Hartree-Fock description of excited states of H2.

Barca, Giuseppe M J; Gilbert, Andrew T B; Gill, Peter M W.

J Chem Phys ; 141(11): 111104, 2014 Sep 21.

Artigo em Inglês | MEDLINE | ID: mdl-25240338

13.

Uniform electron gases. II. The generalized local density approximation in one dimension.

Loos, Pierre-François; Ball, Caleb J; Gill, Peter M W.

J Chem Phys ; 140(18): 18A524, 2014 May 14.

Artigo em Inglês | MEDLINE | ID: mdl-24832332

14.

Uniform electron gases. I. Electrons on a ring.

Loos, Pierre-François; Gill, Peter M W.

J Chem Phys ; 138(16): 164124, 2013 Apr 28.

Artigo em Inglês | MEDLINE | ID: mdl-23635128

15.

Exact wave functions of two-electron quantum rings.

Loos, Pierre-François; Gill, Peter M W.

Phys Rev Lett ; 108(8): 083002, 2012 Feb 24.

Artigo em Inglês | MEDLINE | ID: mdl-22463526

16.

Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals.

Limpanuparb, Taweetham; Hollett, Joshua W; Gill, Peter M W.

J Chem Phys ; 136(10): 104102, 2012 Mar 14.

Artigo em Inglês | MEDLINE | ID: mdl-22423823

17.

Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space.

Hollett, Joshua W; Gill, Peter M W.

Phys Chem Chem Phys ; 13(7): 2972-8, 2011 Feb 21.

Artigo em Inglês | MEDLINE | ID: mdl-21170440

18.

Communication: A new approach to dual-basis second-order Møller-Plesset calculations.

Deng, Jia; Gill, Peter M W.

J Chem Phys ; 134(8): 081103, 2011 Feb 28.

Artigo em Inglês | MEDLINE | ID: mdl-21361520

19.

Thinking outside the box: the uniform electron gas on a hypersphere.

Loos, Pierre-François; Gill, Peter M W.

J Chem Phys ; 135(21): 214111, 2011 Dec 07.

Artigo em Inglês | MEDLINE | ID: mdl-22149783

20.

The two faces of static correlation.

Hollett, Joshua W; Gill, Peter M W.

J Chem Phys ; 134(11): 114111, 2011 Mar 21.

Artigo em Inglês | MEDLINE | ID: mdl-21428611

BVS Doenças Infecciosas e Parasitárias

Informação e Conhecimento para a Saúde

Configurar filtros

Sua seleção (0)

Formato de exportação:

Exportar:

How delocalized are the polyacenes?

Economical Models for Electron Densities.

Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations.

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.

Efficient Method for Calculating Effective Core Potential Integrals.

Molecular electronic structure in one-dimensional Coulomb systems.

Chemistry in one dimension.

Communication: Three-electron coalescence points in two and three dimensions.

Uniform electron gases. III. Low-density gases on three-dimensional spheres.

Tribute to Leo Radom.

Basis functions for electronic structure calculations on spheres.

Communication: Hartree-Fock description of excited states of H2.

Uniform electron gases. II. The generalized local density approximation in one dimension.

Uniform electron gases. I. Electrons on a ring.

Exact wave functions of two-electron quantum rings.

Resolutions of the Coulomb operator. VI. Computation of auxiliary integrals.

Intracule functional models. V. Recurrence relations for two-electron integrals in position and momentum space.

Communication: A new approach to dual-basis second-order Møller-Plesset calculations.

Thinking outside the box: the uniform electron gas on a hypersphere.

The two faces of static correlation.