scholarly journals Analytic Energy, Gradient, and Hessian of Electrostatic Embedding QM/MM Based on Electrostatic Potential-Fitted Atomic Charges Scaling Linearly with the MM Subsystem Size

2020 ◽  
Author(s):  
Miquel Huix-Rotllant ◽  
Nicolas Ferré
Keyword(s):  
Electrostatic Potential ◽  
Atomic Charges ◽  
Energy Gradient ◽  
Electrostatic Embedding

scholarly journals Atomic Charges, Surface Electrostatic Potential Analysis, and Bond Order Analysis on Nitriles and Isocyanides

2021 ◽  
Author(s):  
Yanyun Zhao ◽  
Xueli Cheng
Keyword(s):  
Electrostatic Potential ◽  
Bond Order ◽  
Atomic Charges ◽  
Bond Orders ◽  
Potential Analysis ◽  
Order Analysis ◽  
Population Analyses ◽  
Full Optimization ◽  
Global And Local ◽  
Surface Electrostatic Potential

Abstract Isocyanide-nitrile rearrangement has long been a continuing and interesting topic. A series of nitriles and isocyanides with the substituents of R=-AlH2, -BeH, -BH2, -C ≡ CH, -CF3, -CH3, -Cl, -C ≡ N, -COOH, -F, -H, Li, -MgH, -Na, -NH2, -NO2, -OH, -PH2, -SH, -SiH3, -CH = CH2 were investigated systematically based on full optimization at B3LYP-D3(BJ)/def2-QZVP level, and the isomerization energies from R-C ≡ N to :C = N-R were estimated. The substituent effect and bonding characters were analyzed by surface ESP colored van der Waals surfaces in conjunction with the global and local electrostatic extrema, the population analyses in terms of Hirshfeld and ADCH atomic charges, and bond order analyses via Laplacian and fuzzy bond orders.

ChemInform Abstract: Calculation of Electrostatic Potential Maps and Atomic Charges for Large Molecules

ChemInform ◽  
2010 ◽  
Vol 24 (43) ◽  
pp. no-no
Author(s):  
G. TASI ◽  
I. PALINKO ◽  
L. NYERGES ◽  
P. FEJES ◽  
H. FOERSTER
Keyword(s):  
Electrostatic Potential ◽  
Atomic Charges ◽  
Large Molecules

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model

1993 ◽  
Vol 97 (40) ◽  
pp. 10269-10280 ◽  
Author(s):  
Christopher I. Bayly ◽  
Piotr Cieplak ◽  
Wendy Cornell ◽  
Peter A. Kollman
Keyword(s):  
Electrostatic Potential ◽  
Atomic Charges

A Detailed Study of VESPA Electrostatic Potential-Derived Atomic Charges

1995 ◽  
Vol 1 (4) ◽  
pp. 176-187 ◽  
Author(s):  
Bernd Beck ◽  
Timothy Clark ◽  
Robert C. Glen
Keyword(s):  
Electrostatic Potential ◽  
Atomic Charges
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