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26篇 您的检索式：期刊名="J Theor Comput Chem"

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	题名	作者	年代	出处	被引量
1	Quasiclassical trajectory study of stereodynamics for the reactions Li + HF/DF/TF 显示文摘	CHENG J YUE X F	2013	J Theor Comput Chem2013，12，13：	1
2	NCIPLOT:A program for plotting noncovalent inter- action regions显示文摘	CONTRERAS-GARC JOHNSON E R KEINAN S	2011	J Chem Theor Comput2011，7，3：	1
3	Atom-bond electronegativity equalization method and its applications based on density functional theory 显示文摘	YANG Z Z WANG C S	2003	J Theor Comput Chem2003，2，2：	1
4	Molecular Face-A novel molecular model showing both molecular spatial contour and frontier electron density显示文摘	ZHAO D X YANG Z Z	2008	J Theor Comput Chem2008，7，：	1
5	Generalized born solvation model SM12显示文摘	MARENICH A V CRAMER C J TRUHLAR D G	2012	J Chem Theor Comput2012，9，：	1
6	Hydration energy from a composite method for implicit representation of solvent显示文摘	POMOGAEVA A CHIPMAN D M	2014	J Chem Theor Comput2014，10，：	1
7	The characteristic boundary radii of atoms显示文摘	ZHANG M B ZHAO D X YANG Z Z	2005	J Theor Comput Chem2005，4，：	1
8	Atom-Bond Eleetronegativity Equalization Method and its Applications Based on Density Functional Theory 显示文摘	Yang Z Z Wang C S	2003	J Theor Comput Chem2003，2，：	1
9	QSPR study on direct photolysis half-lives of PAHs in water surface 显示文摘	Lu G N Dang Z Tao X Q	2005	J Theor Comput Chem2005，4，：	1
10	Molecular dynamics simulation of point mutations, of ARG 221 in the active site of protein tyrosine phosphatase 1B 显示文摘	Liu MY Xu WR Wang RL	2009	J Theor Comput Chem2009，8，6：	1
11	The vertex PI and Szeged indices of an infinite family of Fullerenes显示文摘	Ashrafi A R Ghorbani M Jalali M	2008	J Theore Comput Chem2008，，7：	1
12	Molecular Face-A novel molecular model showing both molecular spatial contour and frontier electron density显示文摘	ZHAO D X YANG Z Z	2008	J Theor Comput Chem2008，7，：	1
13	显示文摘	YANG Z Z WANG C S	2003	J Theor Comput Chem2003，2，：	1
14	Homology modeling and molecular dynamics study of human inosine triphosphate pyrophosphatase显示文摘	Zheng QC Sun CC	2007	J Theor Comput Chem2007，6，1：	1
15	Structures and Energetics of Porphyrin-fullerene Supramolecalar Complexes 显示文摘	Kang C M Lin Z Y	2006	J Theor Comput Chem2006，5，：	1
16	显示文摘	DINGY L GONG L D ZHANG M B	2009	J Theor Comput Chem2009，，8：	1
17	显示文摘	ZHAO D X YANG Z Z	2008	J Theor Comput Chem2008，7，：	1
18	Theoretical study of glycine conformers显示文摘	Ke H W Rao L Xu X	2008	J Theor Comput Chem2008，7，4：	1
19	显示文摘	ZHANG M B ZHAO D X YANG Z Z	2005	J Theor Comput Chem2005，4，：	1
20	Molecular face-A novel molecular model showing both molecular spatial contour and frontier electron density显示文摘	ZHAO D X YANG Z Z	2008	J Theor Comput Chem2008，7，3：	1

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