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1.
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.
Chemistry
; 24(51): 13413-13417, 2018 Sep 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-30088667
2.
The role of the σ-holes in stability of non-bonded chalcogenidebenzene interactions: the ground and excited states.
Phys Chem Chem Phys
; 20(1): 299-306, 2017 Dec 20.
Artículo
en Inglés
| MEDLINE | ID: mdl-29205238
3.
B-Hπ: a nonclassical hydrogen bond or dispersion contact?
Phys Chem Chem Phys
; 19(28): 18194-18200, 2017 Jul 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-28555227
4.
Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.
Chemistry
; 26(7): 1691, 2020 02 03.
Artículo
en Inglés
| MEDLINE | ID: mdl-32011064
5.
From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study.
Chemistry
; 21(47): 16917-28, 2015 Nov 16.
Artículo
en Inglés
| MEDLINE | ID: mdl-26434943
6.
On the origin of the substantial stabilisation of the electron-donor 1,3-dithiole-2-thione-4-carboxyclic acid···I2 and DABCO···I2 complexes.
Phys Chem Chem Phys
; 16(14): 6679-86, 2014 Apr 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-24584418
7.
Why Is the L-Shaped Structure of X2···X2 (X = F, Cl, Br, I) Complexes More Stable Than Other Structures?
J Phys Chem A
; 118(21): 3846-3855, 2014 May 29.
Artículo
en Inglés
| MEDLINE | ID: mdl-24796278
8.
MP2.5 and MP2.X: approaching CCSD(T) quality description of noncovalent interaction at the cost of a single CCSD iteration.
Chemphyschem
; 14(4): 698-707, 2013 Mar 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-23315749
9.
Differences in the sublimation energy of benzene and hexahalogenbenzenes are caused by dispersion energy.
J Phys Chem A
; 117(20): 4331-7, 2013 May 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-23617807
10.
On the nature of the stabilization of benzene···dihalogen and benzene···dinitrogen complexes: CCSD(T)/CBS and DFT-SAPT calculations.
Chemphyschem
; 12(17): 3253-61, 2011 Dec 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-21997842
11.
A π-stacked phenylacetylene dimer.
Phys Chem Chem Phys
; 13(37): 16706-12, 2011 Oct 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-21858279
12.
On the nature of stabilization in weak, medium, and strong charge-transfer complexes: CCSD(T)/CBS and SAPT calculations.
J Phys Chem A
; 115(34): 9422-8, 2011 Sep 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-21375294
13.
Interactions of boranes and carboranes with aromatic systems: CCSD(T) complete basis set calculations and DFT-SAPT analysis of energy components.
J Phys Chem A
; 114(42): 11304-11, 2010 Oct 28.
Artículo
en Inglés
| MEDLINE | ID: mdl-20831237
14.
Infrared-optical double resonance spectroscopic measurements and high level ab initio calculations on a binary complex between phenylacetylene and borane-trimethylamine. Understanding the role of C-H...pi interactions.
Phys Chem Chem Phys
; 11(42): 9738-43, 2009 Nov 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-19851551
15.
Hydrogen-bonded complexes of phenylacetylene with water, methanol, ammonia, and methylamine. The origin of methyl group-induced hydrogen bond switching.
J Phys Chem A
; 113(24): 6620-5, 2009 Jun 18.
Artículo
en Inglés
| MEDLINE | ID: mdl-19514784
16.
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions.
J Chem Theory Comput
; 14(7): 3440-3450, 2018 Jul 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-29926727
17.
Empirical D3 Dispersion as a Replacement for ab Initio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory.
J Chem Theory Comput
; 13(4): 1638-1646, 2017 Apr 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-28267325
18.
The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations.
Dalton Trans
; 45(2): 462-5, 2016 Jan 14.
Artículo
en Inglés
| MEDLINE | ID: mdl-26600006
19.
New Insight into the Nature of Bonding in the Dimers of Lappert's Stannylene and Its Ge Analogs: A Quantum Mechanical Study.
J Chem Theory Comput
; 12(4): 1696-704, 2016 Apr 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-26953594
20.
Polar flattening and the strength of halogen bonding.
J Chem Theory Comput
; 11(10): 4727-32, 2015 Oct 13.
Artículo
en Inglés
| MEDLINE | ID: mdl-26574261