Detalhe da pesquisa
1.
Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.
J Phys Chem A
; 121(6): 1328-1335, 2017 Feb 16.
Artigo
em Inglês
| MEDLINE | ID: mdl-28102672
2.
Effect of intrinsic and extrinsic factors on the simulated D-band length of type I collagen.
Proteins
; 83(10): 1800-12, 2015 Oct.
Artigo
em Inglês
| MEDLINE | ID: mdl-26214145
3.
Parallel scalability of Hartree-Fock calculations.
J Chem Phys
; 142(10): 104103, 2015 Mar 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-25770524
4.
Enabling Fortran Standard Parallelism in GAMESS for Accelerated Quantum Chemistry Calculations.
J Chem Theory Comput
; 19(13): 3798-3805, 2023 Jul 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-37343236
5.
NWChem: Recent and Ongoing Developments.
J Chem Theory Comput
; 19(20): 7077-7096, 2023 Oct 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-37458314
6.
Application Experiences on a GPU-Accelerated Arm-based HPC Testbed.
Proc Int Conf High Perform Comput Asia Pac Reg HPC Asia 2023 Workshops (2023)
; 2023: 35-49, 2023 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-38197035
7.
Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer.
J Chem Phys
; 132(15): 154103, 2010 Apr 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-20423164
8.
Parallel computation of coupled-cluster hyperpolarizabilities.
J Chem Phys
; 130(19): 194108, 2009 May 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-19466822
9.
Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals.
J Chem Phys
; 131(21): 214103, 2009 Dec 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-19968333
10.
Coupled-cluster dynamic polarizabilities including triple excitations.
J Chem Phys
; 128(22): 224102, 2008 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-18554001
11.
Reappraisal of cis effect in 1,2-dihaloethenes: an improved virtual orbital multireference approach.
J Chem Phys
; 129(6): 064101, 2008 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-18715045
12.
Coupled cluster calculations for static and dynamic polarizabilities of C60.
J Chem Phys
; 129(22): 226101, 2008 Dec 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-19071950
13.
Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation.
J Chem Theory Comput
; 9(12): 5412-20, 2013 Dec 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-26592279
14.
Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method.
J Chem Theory Comput
; 7(5): 1287-95, 2011 May 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-26610123
15.
Flow-Dependent Unfolding and Refolding of an RNA by Nonequilibrium Umbrella Sampling.
J Chem Theory Comput
; 7(9): 2710-20, 2011 Sep 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-26605464
16.
Computational studies of the thermochemistry for conversion of glucose to levulinic acid.
J Phys Chem B
; 114(27): 9002-9, 2010 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-20572641
17.
Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory.
J Chem Phys
; 127(14): 144105, 2007 Oct 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-17935384
18.
Linear response coupled cluster singles and doubles approach with modified spectral resolution of the similarity transformed Hamiltonian.
J Chem Phys
; 127(16): 164105, 2007 Oct 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-17979317
19.
MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).
J Chem Theory Comput
; 2(3): 740-745, 2006.
Artigo
em Inglês
| MEDLINE | ID: mdl-18725967