Detalhe da pesquisa
1.
Avoiding Negligible Shell Pairs and Quartets in Electronic Structure Calculations.
J Phys Chem A
; 127(3): 842-850, 2023 Jan 26.
Artigo
Inglês
| MEDLINE | ID: mdl-36649286
2.
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
J Chem Phys
; 155(8): 084801, 2021 Aug 28.
Artigo
Inglês
| MEDLINE | ID: mdl-34470363
3.
Efficient Method for Calculating Effective Core Potential Integrals.
J Phys Chem A
; 122(11): 3066-3075, 2018 Mar 22.
Artigo
Inglês
| MEDLINE | ID: mdl-29465999
4.
Predicting the offshore distribution and abundance of marine birds with a hierarchical community distance sampling model.
Ecol Appl
; 26(6): 1797-1815, 2016 Sep.
Artigo
Inglês
| MEDLINE | ID: mdl-27755708
5.
Communication: Hartree-Fock description of excited states of H2.
J Chem Phys
; 141(11): 111104, 2014 Sep 21.
Artigo
Inglês
| MEDLINE | ID: mdl-25240338
6.
Effective fragment potential method in Q-CHEM: a guide for users and developers.
J Comput Chem
; 34(12): 1060-70, 2013 May 05.
Artigo
Inglês
| MEDLINE | ID: mdl-23319180
7.
The first documentation of the Nearctic-Paleotropical migratory route of the Arctic Warbler.
Ecol Evol
; 12(9): e9223, 2022 Sep.
Artigo
Inglês
| MEDLINE | ID: mdl-36177122
8.
Communication: efficient counterpoise corrections by a perturbative approach.
J Chem Phys
; 135(8): 081105, 2011 Aug 28.
Artigo
Inglês
| MEDLINE | ID: mdl-21895151
9.
Spatial gradients of methylmercury for breeding common loons in the Laurentian Great Lakes region.
Ecotoxicology
; 20(7): 1609-25, 2011 Oct.
Artigo
Inglês
| MEDLINE | ID: mdl-21858513
10.
Distribution patterns of wintering sea ducks in relation to the North Atlantic Oscillation and local environmental characteristics.
Oecologia
; 163(4): 893-902, 2010 Aug.
Artigo
Inglês
| MEDLINE | ID: mdl-20364388
11.
Density functional triple jumping.
Phys Chem Chem Phys
; 12(36): 10759-65, 2010 Sep 28.
Artigo
Inglês
| MEDLINE | ID: mdl-20614077
12.
Hartree-Fock perturbative corrections for total and reaction energies.
J Chem Phys
; 133(4): 044116, 2010 Jul 28.
Artigo
Inglês
| MEDLINE | ID: mdl-20687642
13.
Q-MP2-OS: Møller-Plesset Correlation Energy by Quadrature.
J Chem Theory Comput
; 16(3): 1568-1577, 2020 Mar 10.
Artigo
Inglês
| MEDLINE | ID: mdl-31972086
14.
Approaching the Hartree-Fock limit by perturbative methods.
J Chem Phys
; 130(23): 231101, 2009 Jun 21.
Artigo
Inglês
| MEDLINE | ID: mdl-19548700
15.
Self-consistent-field calculations of core excited states.
J Chem Phys
; 130(12): 124308, 2009 Mar 28.
Artigo
Inglês
| MEDLINE | ID: mdl-19334831
16.
Self-consistent field calculations of excited states using the maximum overlap method (MOM).
J Phys Chem A
; 112(50): 13164-71, 2008 Dec 18.
Artigo
Inglês
| MEDLINE | ID: mdl-18729344
17.
A generalized Poisson equation and short-range self-interaction energies.
J Chem Phys
; 128(24): 241101, 2008 Jun 28.
Artigo
Inglês
| MEDLINE | ID: mdl-18601308
18.
Resolutions of the Coulomb operator.
J Chem Phys
; 128(20): 201104, 2008 May 28.
Artigo
Inglês
| MEDLINE | ID: mdl-18513003
19.
Simple Models for Difficult Electronic Excitations.
J Chem Theory Comput
; 14(3): 1501-1509, 2018 Mar 13.
Artigo
Inglês
| MEDLINE | ID: mdl-29444408
20.
Excitation Number: Characterizing Multiply Excited States.
J Chem Theory Comput
; 14(1): 9-13, 2018 Jan 09.
Artigo
Inglês
| MEDLINE | ID: mdl-29272122