Detalhe da pesquisa
1.
A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery.
J Chem Inf Model
; 61(6): 2720-2732, 2021 06 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-34086476
2.
Quantifying the Fast Dynamics of HClO in Living Cells by a Fluorescence Probe Capable of Responding to Oxidation and Reduction Events within the Time Scale of Milliseconds.
Anal Chem
; 92(19): 12987-12995, 2020 10 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-32674559
3.
Correction to "A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery".
J Chem Inf Model
; 61(9): 4819, 2021 Sep 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-34514787
4.
Electronic structure and microscopic charge-transport properties of a new-type diketopyrrolopyrrole-based material.
J Comput Chem
; 36(10): 695-706, 2015 Apr 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-25706355
5.
Accurate and robust molecular crystal modeling using fragment-based electronic structure methods.
Top Curr Chem
; 345: 59-93, 2014.
Artigo
em Inglês
| MEDLINE | ID: mdl-24292635
6.
Development and Comprehensive Benchmark of a High-Quality AMBER-Consistent Small Molecule Force Field with Broad Chemical Space Coverage for Molecular Modeling and Free Energy Calculation.
J Chem Theory Comput
; 20(2): 799-818, 2024 Jan 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-38157475
7.
First-principles investigation of anisotropic electron and hole mobility in heterocyclic oligomer crystals.
Chemphyschem
; 14(11): 2579-88, 2013 Aug 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-23720187
8.
Communication: Constructing an implicit quantum mechanical/molecular mechanics solvent model by coarse-graining explicit solvent.
J Chem Phys
; 139(8): 081103, 2013 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-24006967
9.
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.
Phys Chem Chem Phys
; 14(21): 7578-90, 2012 Jun 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-22322906
10.
Density functional theory study on electron and hole transport properties of organic pentacene derivatives with electron-withdrawing substituent.
J Comput Chem
; 32(15): 3218-25, 2011 Nov 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-21837726
11.
Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials.
Phys Chem Chem Phys
; 12(32): 9267-75, 2010 Aug 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-20614051
12.
Overcoming the difficulties of predicting conformational polymorph energetics in molecular crystals via correlated wavefunction methods.
Chem Sci
; 11(8): 2200-2214, 2020 Feb 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-32190277
13.
A fluorophore's electron-deficiency does matter in designing high-performance near-infrared fluorescent probes.
Chem Sci
; 11(41): 11205-11213, 2020 Sep 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-34094361
14.
First-principles investigation of anistropic hole mobilities in organic semiconductors.
J Phys Chem B
; 113(26): 8813-9, 2009 Jul 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-19552453
15.
Improved organic hydrogen carriers with superior thermodynamic properties.
Chem Commun (Camb)
; (13): 1751-3, 2009 Apr 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-19294284
16.
Boron carbides as efficient, metal-free, visible-light-responsive photocatalysts.
Angew Chem Int Ed Engl
; 52(11): 3241-5, 2013 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-23355478
17.
Quantitative prediction of charge mobilities of π-stacked systems by first-principles simulation.
Nat Protoc
; 10(4): 632-42, 2015 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-25811897
18.
Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?
J Chem Theory Comput
; 8(8): 2698-705, 2012 Aug 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-26592115
19.
First-principles investigation of the electronic and conducting properties of oligothienoacenes and their derivatives.
Chem Asian J
; 7(5): 1032-40, 2012 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-22337617
20.
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization.
J Chem Theory Comput
; 7(11): 3733-42, 2011 Nov 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-26598268