Detalhe da pesquisa
1.
Quantum computing in pharma: A multilayer embedding approach for near future applications.
J Comput Chem
; 44(3): 406-421, 2023 01 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-35789492
2.
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding.
J Comput Chem
; 42(5): 293-302, 2021 02 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-33232540
3.
NAMD goes quantum: an integrative suite for hybrid simulations.
Nat Methods
; 15(5): 351-354, 2018 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-29578535
4.
A binding mode hypothesis for prothioconazole binding to CYP51 derived from first principles quantum chemistry.
J Comput Aided Mol Des
; 35(4): 493-503, 2021 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32638183
5.
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster Calculations.
J Phys Chem A
; 125(45): 9932-9939, 2021 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-34730360
6.
The ORCA quantum chemistry program package.
J Chem Phys
; 152(22): 224108, 2020 Jun 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-32534543
7.
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)].
J Chem Phys
; 152(2): 024116, 2020 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-31941297
8.
A near-linear scaling equation of motion coupled cluster method for ionized states.
J Chem Phys
; 148(24): 244101, 2018 Jun 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-29960325
9.
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].
J Chem Phys
; 148(1): 011101, 2018 Jan 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-29306283
10.
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T).
J Comput Aided Mol Des
; 31(1): 87-106, 2017 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-27600554
11.
Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation.
Phys Chem Chem Phys
; 19(14): 9374-9391, 2017 Apr 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-28327742
12.
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.
J Chem Phys
; 146(16): 164105, 2017 Apr 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28456208
13.
SparseMaps-A systematic infrastructure for reduced scaling electronic structure methods. V. Linear scaling explicitly correlated coupled-cluster method with pair natural orbitals.
J Chem Phys
; 146(17): 174108, 2017 May 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-28477585
14.
Stability of surface protons in pyridine-catalyzed CO2 reduction at p-GaP photoelectrodes.
Phys Chem Chem Phys
; 18(38): 26434-26443, 2016 Sep 29.
Artigo
em Inglês
| MEDLINE | ID: mdl-27722691
15.
Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory.
J Chem Phys
; 144(2): 024109, 2016 Jan 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26772556
16.
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. IV. Linear-scaling second-order explicitly correlated energy with pair natural orbitals.
J Chem Phys
; 144(14): 144109, 2016 Apr 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-27083710
17.
Sparse mapsA systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals.
J Chem Phys
; 143(3): 034108, 2015 Jul 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-26203015
18.
Mechanistic contrasts between manganese and rhenium bipyridine electrocatalysts for the reduction of carbon dioxide.
J Am Chem Soc
; 136(46): 16285-98, 2014 Nov 19.
Artigo
em Inglês
| MEDLINE | ID: mdl-25327956
19.
Hydrogen-bonded cyclic water clusters nucleated on an oxide surface.
J Am Chem Soc
; 136(38): 13283-8, 2014 Sep 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-25180459
20.
New insights into the nature of observable reaction intermediates in cytochrome P450 NO reductase by using a combination of spectroscopy and quantum mechanics/molecular mechanics calculations.
Chemistry
; 20(6): 1602-14, 2014 Feb 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-24453075