Ushbu ish iqtibos qilgan ishlar

68 ta ish

Ish: Syntheses, crystal structures, and DFT calculations of N'-(Pyridin-2-ylmethylene)nicotinohydrazide dihydrate and its copper complex

Crystal structure refinement withSHELXL
George M. Sheldrick
Maqola2014162 iqtibos
ABI
SHELXT– Integrated space-group and crystal-structure determination
George M. Sheldrick
Maqola2014119 iqtibos
ABI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr
Maqola198884 iqtibos
ABI
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke
Maqola199374 iqtibos
ABI
Hirshfeld surface analysis
Mark A. Spackman, Dylan Jayatilaka
Maqola200861 iqtibos
ABI
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham
Maqola196544 iqtibos
ABI
Sarlavhasiz
Boshqa39 iqtibos
ABI
Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces
Joshua J. McKinnon, Dylan Jayatilaka, Mark A. Spackman
Maqola200735 iqtibos
ABI
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
R. Krishnan, J. Stephen Binkley, Rolf Seeger +1
Maqola198029 iqtibos
ABI
Density-functional exchange-energy approximation with correct asymptotic behavior
Axel D. Becke
Maqola198825 iqtibos
ABI
Structure validation in chemical crystallography
Anthony L. Spek
Maqola200925 iqtibos
ABI
Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals
Joel Bernstein, R. Davis, Liat Shimoni +1
Maqola199515 iqtibos
ABI
Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations
Michał H. Jamróz
Maqola20138 iqtibos
ABI
WinGXandORTEP for Windows: an update
Louis J. Farrugia
Maqola20127 iqtibos
ABI
Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
Michael J. Frisch, John A. Pople, J. Stephen Binkley
Maqola19847 iqtibos
ABI
Bonded-atom fragments for describing molecular charge densities
F. L. Hirshfeld
Maqola19776 iqtibos
ABI
Visualisation and characterisation of voids in crystalline materials
Michael J. Turner, Joshua J. McKinnon, Dylan Jayatilaka +1
Maqola20105 iqtibos
ABI
Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid
Perumal Venkatesan, Subbiah Thamotharan, Andivelu Ilangovan +2
Maqola20155 iqtibos
ABI
Quantitative analysis of intermolecular interactions in orthorhombic rubrene
Venkatesha R. Hathwar, Mattia Sist, Mads R. V. Jørgensen +6
Maqola20154 iqtibos
ABI
Infrared Spectroscopy: Fundamentals and Applications
Barbara H. Stuart
Kitob20044 iqtibos
ABI
Metal complexes of Schiff base: Preparation, characterization and antibacterial activity
Emad͏͏͏͏͏͏͏͏͏͏͏͏͏͏͏͏͏͏͏ Yousif, Ahmed Majeed, Khulood W. Al-Sammarrae +3
Maqola20133 iqtibos
ABI
Diaquabis(2-bromobenzoato-κO)bis(nicotinamide-κN1)zinc(II)
Tuncer Hökelek, Hakan Dal, B. Tercan +2
Maqola20092 iqtibos
ABI
Introduction to spectroscopy : a guide for students of organic chemistry
Donald L. Pavia, Gary M. Lampman, George S. Kriz
Kitob19962 iqtibos
ABI
Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms
Walter J. Stevens, Morris Krauss, Harold Basch +1
Maqola19922 iqtibos
ABI
New Developments in Molecular Orbital Theory
Clemens Roothaan
Maqola19512 iqtibos
ABI

Ushbu ish iqtibos qilgan ishlar

Crystal structure refinement with<i>SHELXL</i>

<i>SHELXT</i>– Integrated space-group and crystal-structure determination

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

Density-functional thermochemistry. III. The role of exact exchange

Hirshfeld surface analysis

Self-Consistent Equations Including Exchange and Correlation Effects

Sarlavhasiz

Towards quantitative analysis of intermolecular interactions with Hirshfeld surfaces

Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions

Density-functional exchange-energy approximation with correct asymptotic behavior

Structure validation in chemical crystallography

Patterns in Hydrogen Bonding: Functionality and Graph Set Analysis in Crystals

Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

<i>WinGX</i>and<i>ORTEP for Windows</i>: an update

Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets

Bonded-atom fragments for describing molecular charge densities

Visualisation and characterisation of voids in crystalline materials

Crystal structure, Hirshfeld surfaces and DFT computation of NLO active (2E)-2-(ethoxycarbonyl)-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino] prop-2-enoic acid

Quantitative analysis of intermolecular interactions in orthorhombic rubrene

Infrared Spectroscopy: Fundamentals and Applications

Metal complexes of Schiff base: Preparation, characterization and antibacterial activity

Diaquabis(2-bromobenzoato-κ<i>O</i>)bis(nicotinamide-κ<i>N</i><sup>1</sup>)zinc(II)

Introduction to spectroscopy : a guide for students of organic chemistry

Relativistic compact effective potentials and efficient, shared-exponent basis sets for the third-, fourth-, and fifth-row atoms

New Developments in Molecular Orbital Theory