Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies.
about
Molecular energies from an incremental fragmentation method.Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.Ab initio investigation of benzene clusters: molecular tailoring approach.An improved fragment-based quantum mechanical method for calculation of electrostatic solvation energy of proteins.Ab initio NMR chemical-shift calculations based on the combined fragmentation method.The generalized energy-based fragmentation approach with an improved fragmentation scheme: benchmark results and illustrative applications.Molecular electrostatic potentials by systematic molecular fragmentation.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.N-body:Many-body QM:QM vibrational frequencies: application to small hydrogen-bonded clusters.The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.A combined theoretical and experimental study of phenol-(acetylene)n (n ≤ 7) clusters.Density functional calculations of extended, periodic systems using Coulomb corrected molecular fractionation with conjugated caps method (CC-MFCC).Understanding the many-body expansion for large systems. I. Precision considerations.Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm.Are fragment-based quantum chemistry methods applicable to medium-sized water clusters?Accurate vibrational spectra via molecular tailoring approach: a case study of water clusters at MP2 level.Systematic fragmentation of large molecules by annihilation.Fast orbital localization scheme in molecular fragments resolution.Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.Molecular cluster building algorithm: electrostatic guidelines and molecular tailoring approach.Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins.DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules.Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.On the applicability of fragmentation methods to conjugated pi systems within density functional framework.Enabling ab initio Hessian and frequency calculations of large molecules.Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations.
P2860
Q35941836-71137467-6C28-4CA6-AF6A-FD5687E47F35Q38735085-0B752CD2-7EDF-4AA1-939D-34C46ECC5652Q39627720-D1374433-5CE4-4433-A86D-A4EE70CEC0CAQ42843198-B8462AF2-924D-4682-9A5D-410AD8909198Q43865467-4856A019-8B57-4CC8-8B70-BD1F21481E3AQ44440173-7E3ADC51-30F2-4019-BB31-3ACF592197ECQ44536920-D73A8431-A2F6-4501-BDEA-7DB24D3AF5BFQ44540402-BF142F19-9B75-4010-B9F3-769C5065A082Q45093180-E52730F9-E5F9-43AF-81DB-F3661D111EB9Q46642527-3E2CAD20-1E2B-4C83-8775-CDB8748633BCQ47448946-7D7A8E75-6D41-4C68-9A59-A8C963890F25Q48042012-33970B56-3E19-4F7E-A9CA-BFA007B0C2F9Q48063155-F6293029-576B-4BA8-A944-03CD173AA6AAQ48830555-D470F572-B6A2-49F3-A9BC-32447D9270B3Q48848792-54BE54A3-3617-4E5F-863A-BC2DB157F802Q50250436-1BBED864-7EDC-4335-A63A-0005997A6979Q50802454-181F9587-D936-4955-A7D5-AA2B2FE00A27Q50979435-D0994658-BF53-4D71-8B40-38EE2CBD4BB3Q51413159-89AD1A1D-AC97-41FD-B37F-B4EF38DF249AQ51488325-AAD5B48A-2755-474D-ACCC-7438DB0EC7F5Q51550684-5F807B4F-6787-4E0E-8A51-D21B3B2F9CB2Q51597800-8EA7C3C7-2A78-49C0-A3E7-7D4579A25CE7Q51599700-7615DFBA-EF62-4024-ABAE-F22FD823FDE6Q51602816-4A3346EA-AAEB-4B3C-A9C4-7CD7A5674352Q51610440-F8AB863F-95A6-4D26-AE31-52FCD1DB9899Q51613508-8B7E9570-627E-40E7-B797-AC45D7A7D447Q51618692-FFA5CA4F-C975-4729-8D4A-39525E0111D5Q51790665-7A530F0E-AED2-44C7-BABB-2970876195FB
P2860
Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年学术文章
@wuu
2006年学术文章
@zh
2006年学术文章
@zh-cn
2006年学术文章
@zh-hans
2006年学术文章
@zh-my
2006年学术文章
@zh-sg
2006年學術文章
@yue
2006年學術文章
@zh-hant
name
Molecular tailoring approach f ...... nd parallelization strategies.
@en
Molecular tailoring approach f ...... nd parallelization strategies.
@nl
type
label
Molecular tailoring approach f ...... nd parallelization strategies.
@en
Molecular tailoring approach f ...... nd parallelization strategies.
@nl
prefLabel
Molecular tailoring approach f ...... nd parallelization strategies.
@en
Molecular tailoring approach f ...... nd parallelization strategies.
@nl
P2093
P2860
P356
P1476
Molecular tailoring approach f ...... nd parallelization strategies.
@en
P2093
P Balanarayan
Rameshwar K Dongare
Shridhar R Gadre
P2860
P304
P356
10.1063/1.2339019
P407
P577
2006-09-01T00:00:00Z