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1.
Curvature-weighted nudged elastic band method using the Riemann curvature.
J Comput Chem
; 44(5): 662-669, 2023 Feb 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-36380703
2.
Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths.
J Comput Chem
; 44(23): 1884-1897, 2023 Sep 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-37246800
3.
Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute.
Phys Chem Chem Phys
; 24(42): 26070-26082, 2022 Nov 02.
Artículo
en Inglés
| MEDLINE | ID: mdl-36268802
4.
Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light-Emitting Diodes: Emission Intensities and Nonradiative Transition Rate Constants in Ir(ppy)2(acac) Derivatives.
J Phys Chem A
; 125(50): 10604-10614, 2021 Dec 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-34905372
5.
Theoretical Examination of the Plausible Reaction Process for Stereoselective Synthesis of Hexapole Helicene via a Palladium-Catalyzed [2 + 2 + 2] Cyclotrimerization of [5]Helicenyl Aryne.
J Phys Chem A
; 124(4): 652-661, 2020 Jan 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-31916759
6.
Spin-Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods.
J Phys Chem A
; 123(12): 2325-2339, 2019 Mar 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-30817150
7.
Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions: A Theoretical Calculation-Inspired Investigation.
J Org Chem
; 81(8): 3168-76, 2016 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-27010327
8.
Numerical Estimation of the Pseudo-Jahn-Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules.
J Phys Chem A
; 120(51): 10207-10215, 2016 Dec 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-27966960
9.
Synthesis of a double helicene by a palladium-catalyzed cross-coupling reaction: structure and physical properties.
Chemistry
; 21(17): 6523-7, 2015 Apr 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-25754221
10.
Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme.
Phys Chem Chem Phys
; 17(40): 26955-68, 2015 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-26403576
11.
Theoretical investigation of the reaction mechanism of ClONO2 + HCl â HNO3 + Cl2 on (H2O)n (n = 0-3) cluster.
J Phys Chem A
; 117(33): 7928-38, 2013 Aug 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-23937312
12.
A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation.
J Comput Chem
; 32(5): 932-42, 2011 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-20949515
13.
Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
J Comput Chem
; 32(14): 3092-104, 2011 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-21815177
14.
Ab initio electron correlated studies on the intracluster reaction of NO+ (H2O)(n) â H3O+ (H2O)(n-2) (HONO) (n = 4 and 5).
Phys Chem Chem Phys
; 13(4): 1590-6, 2011 Jan 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-21103588
15.
Exploring the Reaction Paths on the Potential Energy Surfaces of the S1 and T1 States in Methylenecyclopropane.
Photochem Photobiol
; 97(1): 126-135, 2021 Jan.
Artículo
en Inglés
| MEDLINE | ID: mdl-32885428
16.
Tetrahydrides of third-row transition elements: spin-orbit coupling effects on the stability of rhenium tetrahydride.
J Chem Phys
; 133(17): 174112, 2010 Nov 07.
Artículo
en Inglés
| MEDLINE | ID: mdl-21054011
17.
Spin-orbit coupling effects in dihydrides of third-row transition elements. II. Interplay of nonadiabatic coupling in the dissociation path of rhenium dihydride.
J Chem Phys
; 131(4): 044122, 2009 Jul 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-19655852
18.
Molecular dynamics simulation study on stabilities and reactivities of NADH cytochrome B5 reductase.
J Phys Chem B
; 112(18): 5718-27, 2008 May 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-18412408
19.
Free Energy Contribution Analysis Using Response Kernel Approximation: Insights into the Acylation Reaction of a Beta-Lactamase.
J Phys Chem B
; 120(35): 9338-46, 2016 09 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-27501066
20.
Magnetic resonance imaging and magnetic resonance myelography in the presurgical diagnosis of lumbar foraminal stenosis.
Spine (Phila Pa 1976)
; 32(8): 896-903, 2007 Apr 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-17426636