Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.
about
MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-QuadruplexThe Kernel Energy Method: Construction of 3 & 4 tuple Kernels from a List of Double Kernel InteractionsMolecular energies from an incremental fragmentation method.A valence bond model for aqueous Cu(II) and Zn(II) ions in the AMOEBA polarizable force fieldAnalysis of the Errors in the Electrostatically Embedded Many-Body Expansion of the Energy and the Correlation Energy for Zn and Cd Coordination Complexes with Five and Six Ligands and Use of the Analysis to Develop a Generally Successful FragmentatThe MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes.Exploring chemistry with the fragment molecular orbital method.Quantum kernel applications in medicinal chemistry.A Hylleraas functional based perturbative technique to relax the extremely localized molecular orbital wavefunction.An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field.Ab initio investigation of benzene clusters: molecular tailoring approach.An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.Molecular electrostatic potentials by systematic molecular fragmentation.An efficient approach for ab initio energy calculation of biopolymers.Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies.Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level.Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins.Multibody local approximation: application to conformational entropy calculations on biomolecules.On the applicability of fragmentation methods to conjugated pi systems within density functional framework.Enabling ab initio Hessian and frequency calculations of large molecules.Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation.
P2860
Q28816938-DF0EB02E-06EF-46B7-9FDF-F1F0EB1EB31FQ34485640-BBD6816C-3260-4968-B1EA-E287BD0DB7E1Q35941836-706D4136-EFBB-4540-896B-7DEEDEE87291Q36644630-BB96E8DB-4E19-4E8F-B426-FC100A16089BQ36960632-86C95BBF-83E3-42AC-935E-B4BD2764F116Q37638321-87029170-5376-4A30-B033-B9C0AF84B825Q37992836-D8A82E0A-3CF0-4EFC-8AA6-1A14E684696FQ38031635-D1153F1D-8EE3-4959-8A2E-0BA8090D77B1Q40059976-6EE12F3D-503B-4D7F-9607-43FC878A1D92Q42738638-A1338554-DA18-4336-914A-91558B773EBEQ42843198-B608F0E2-426D-4E20-B350-5BF670CD4D4AQ43865467-5296D2FB-C297-474E-A4C7-299950EBA636Q44540402-9ABCAD2E-B47D-4BAA-93DA-3438B082D7C8Q46511954-CC19C363-570E-4149-8EE1-12F22EE247D6Q47589406-BAAC6423-2334-4E77-9666-DA07DAECAFD7Q50979435-34C2A5A4-3844-4201-8A3B-4C03AE4AF799Q51599700-26BD0739-19D3-43F7-A901-07AD7F06E60FQ51600761-4E4A965A-C7D3-44CE-860A-7D2CB8A7D07EQ51613508-C8249986-D927-4FC4-8165-4A3D9F83141CQ51618692-B9564E7A-CC6A-454C-8B61-DE52F4AEE636Q54226753-65645DED-21B3-4617-9C41-A1737C333247
P2860
Ab initio quality one-electron properties of large molecules: development and testing of molecular tailoring approach.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年学术文章
@wuu
2003年学术文章
@zh
2003年学术文章
@zh-cn
2003年学术文章
@zh-hans
2003年学术文章
@zh-my
2003年学术文章
@zh-sg
2003年學術文章
@yue
2003年學術文章
@zh-hant
name
Ab initio quality one-electron ...... molecular tailoring approach.
@en
Ab initio quality one-electron ...... molecular tailoring approach.
@nl
type
label
Ab initio quality one-electron ...... molecular tailoring approach.
@en
Ab initio quality one-electron ...... molecular tailoring approach.
@nl
prefLabel
Ab initio quality one-electron ...... molecular tailoring approach.
@en
Ab initio quality one-electron ...... molecular tailoring approach.
@nl
P356
P1476
Ab initio quality one-electron ...... molecular tailoring approach.
@en
P2093
Shridhar R Gadre
P304
P356
10.1002/JCC.10206
P577
2003-03-01T00:00:00Z