Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C <sub/>60</sub>Solà, Miquel; Duran, Miquel; Mestres, Jordi · Journal of the American Chemical Society · 1996

Theoretical study on the regioselective photoisomerization of asymmetric N,C-chelate organoboron compoundsLi, Fang-Ping; Zhu, Hong-Yang; Li, Quan-Song; Li, Ze-Sheng · Physical Chemistry Chemical Physics · 2019

Theoretical studies on the mechanism of Pd ²⁺ -catalyzed regioselective C–H acylation of azoxybenzenes with α-oxocarboxylic acidsHu, Po; Wang, Shaowei; Wang, YouJia; Deng, Chao; Zhang, Weihua · Dalton Transactions · 2018

C–H Alkynylation of <i>N</i> -Methylisoquinolone by Rhodium or Gold Catalysis: Theoretical Studies on the Mechanism, Regioselectivity, and Role of TIPS-EBXZhao, Fengyue; Xu, Benzhen; Ren, Dongcheng; Han, Lingli; Yu, Zhangyu; Liu, Tao · Organometallics · 2018

Regioselective protonation of ferrocene in superacid and formation of a C—H—Fe bond. An experimental and theoretical study of the structure and dynamics of the ferrocenonium ionKarlsson, Annika; Broo, Anders; Ahlberg, Per · Canadian Journal of Chemistry · 1999

Theoretical Study on the Reactivity and Regioselectivity of the Diels–Alder Reaction of Fullerene: Effects of Charges and Encapsulated Lanthanum on the Bis-Functionalization of C <sub/>70</sub>Cui, Cheng-Xing; Liu, Ya-Jun; Zhang, Yu-Ping; Qu, Ling-Bo; Zhang, Zhao-Pei · The Journal of Physical Chemistry A · 2017

Aminoallenylidene complexes of ruthenium(ii) from the regioselective addition of secondary amines to butatrienylidene intermediates: a combined experimental and theoretical study of the hindered rotation around the CN-bondElectronic supplementary information (ESI) available: IR spectra recorded during the reduction of complex 2b and the subsequent reoxidation (Fig. S1), UV/Vis spectroelectrochemical investigation of the reduction of compound 2b (Fig. S2) and the calculated energy profile of trans-[Cl(dhpm)2RuC3{N(CH3)2}(CH3)]+ with a planar N(CH3)2 group upon rotation around the C?N bond (Fig. S3). See http://www.rsc.org/suppdata/dt/b2/b211774f/Winter, Rainer F.; Hartmann, Stephan; Z�li?, Stanislav; Wilhelm Klinkhammer, Karl · Dalton Transactions · 2003

Theoretical study on the structure and property relationship of the cationic conjugated polyelectrolytesYinghong Sheng; Jerzy Leszczynski; Thuc-Quyen Nguyen; Anu Bamgbelu · 2007

Thermal racemization of spiropyrans: implication of substituent and solvent effects revealed by computational studySheng, Yinghong; Leszczynski, Jerzy · Structural Chemistry · 2014

Comprehensive Theoretical Study of the Conversion Reactions of Spiropyrans:  Substituent and Solvent EffectsSheng, Yinghong; Leszczynski, Jerzy; Garcia, Antonio A.; Rosario, Rohit; Gust, Devens; Springer, Joseph · The Journal of Physical Chemistry B · 2004

Comprehensive Investigation of the Energetics of Pyrimidine Nucleoside Formation in a Model Prebiotic ReactionSheng, Yinghong; Bean, Heather D.; Mamajanov, Irena; Hud, Nicholas V.; Leszczynski, Jerzy · Journal of the American Chemical Society · 2009

The Molecular Structures, Energetics, and Nature of Interactions in Ar <i> <sub/>n</sub></i> -N <sub/>2</sub> H ⁺ ( <i>n</i> = 1−12) ComplexesSheng, Yinghong; Gora, Robert W.; Roszak, Szczepan; Kaczorowska, Malgorzata; Leszczynski, Jerzy · The Journal of Physical Chemistry A · 2002

A Comprehensive Computational Study of N <sub/>2</sub> H ⁺ −X (X = He, Ne, Ar, Kr, Xe, and H <sub/>2</sub> ) ComplexesSheng, Yinghong; Leszczynski, Jerzy · The Journal of Physical Chemistry A · 2002

A Theoretical Study of the Ring-Opening of Metallacyclobutene Derived from the Addition of Acetylene to Molybdenum AlkylidenesSheng, Yinghong; Wu, Yun-Dong; Leszczynski, Jerzy · Organometallics · 2004