Computational Structural Analysis

Research in this cluster focuses on computational techniques for structural analysis of molecules. This includes vibrational analysis, molecular dynamics simulations, and modeling of intermolecular interactions.

computational analysis
structural analysis
vibrational analysis
molecular dynamics
intermolecular interactions

32,924 papers

Parent topic: Advanced Catalysis and Material Science

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Papers Over Time

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Top Papers

Harmonic Vibrational Frequencies: An Evaluation Of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, And Semiempirical Scale Factors

1996 · 6,101 citations

Conformational Analysis. 130. MM2. A Hydrocarbon Force Field Utilizing V1 And V2 Torsional Terms

1977 · 3,117 citations

(Table S2) Coccolithophora In Sapropel S1 Of ODP Hole 160-964B, Filtering Preparation

2013 · 2,363 citations

(Table 4) Carbonate And Washed Residue Weight Percentages In ODP Hole 121-758B

1991 · 2,143 citations

[16] SHELXL: High-resolution Refinement

1997 · 1,989 citations

[27] Maximum-likelihood Heavy-Atom Parameter Refinement For Multiple Isomorphous Replacement And Multiwavelength Anomalous Diffraction Methods.

1997 · 1,609 citations

Crystallographic R Factor Refinement By Molecular Dynamics

1987 · 1,416 citations

[27] Maximum-likelihood Heavy-Atom Parameter Refinement For Multiple Isomorphous Replacement And Multiwavelength Anomalous Diffraction Methods

1997 · 1,298 citations

Carbon-hydrogen Stretching Modes And The Structure Of N-Alkyl Chains. 1. Long, Disordered Chains

1982 · 1,134 citations

Tobermorite/jennite- And Tobermorite/Calcium Hydroxide-Based Models For The Structure Of C-S-H: Applicability To Hardened Pastes Of Tricalcium Silicate, Β-Dicalcium Silicate, Portland Cement, And Blends Of Portland Cement With Blast-Furnace Slag, Metakaolin, Or Silica Fume

2004 · 872 citations

Calibration Of Unsaturation Patterns In Long-Chain Ketone Compositions For Palaeotemperature Assessment

1987 · 867 citations

Reporting And Evaluating Absolute-Structure And Absolute-Configuration Determinations

2000 · 776 citations

Carbon-hydrogen Stretching Modes And The Structure Of N-Alkyl Chains. 2. Long, All-Trans Chains

1984 · 691 citations

SASfit: A Tool For Small-Angle Scattering Data Analysis Using A Library Of Analytical Expressions

2015 · 532 citations

Trimethylamine N-Oxide: The Good, The Bad And The Unknown

2016 · 396 citations

Small Angle Neutron Scattering Studies Of The Structure And Interaction In Micellar And Microemulsion Systems

1986 · 394 citations

Rotator Phases Of The Normal Alkanes: An X‐Ray Scattering Study

1993 · 392 citations

Nichtkoordinierende Anionen– Traum Oder Wirklichkeit? EineÜbersicht Zu Möglichen Kandidaten

2004 · 383 citations

Four-parameter Equation For Predicting Enthalpies Of Adduct Formation

1971 · 375 citations

Carbonation Of C–S–H And C–A–S–H Samples Studied By 13 C, 27 Al And 29 Si MAS NMR Spectroscopy

2015 · 375 citations