DMC and VMC Calculations of the Electric Dipole Moment and the Ground-State Total Energy of Hydrazine Molecule Using CASINO-Code (original) (raw)

Closed-shell variational quantum Monte Carlo simulation for the electric dipole moment calculation of hydrazine molecule using casino-code

Sylvester Andrew Ekong

2015

View PDFchevron_right

Estimation of ground and excited states dipole moments of α-hydroxy phenyl hydrazone derivatives: Experimental and quantum chemical methods

Halil Berber

Journal of Molecular Liquids, 2014

View PDFchevron_right

Molecular Electrical Properties from Quantum Monte Carlo Calculations: Application to Ethyne

Matteo Barborini

Journal of Chemical Theory and Computation, 2012

View PDFchevron_right

Electronic structure investigations of 4-aminophthal hydrazide by UV–visible, NMR spectral studies and HOMO–LUMO analysis by ab initio and DFT calculations

Dr.k sambath kumar, K Sambath, S. Jeyavijayan

View PDFchevron_right

Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

EZHIL INBAN

Asian Journal of Chemistry, 2019

View PDFchevron_right

The Structural and Conformational Properties of Formic Hydrazide (Formylhydrazine) Studied by Microwave Spectroscopy and Quantum Chemical Calculations

Svein Samdal

The Journal of Physical Chemistry a, 2003

View PDFchevron_right

An ab initio study of the equilibrium geometry and vibrational frequencies of hydrazine

Francisco Machado

Chemical Physics Letters, 2002

View PDFchevron_right

Structural, spectroscopic and computational investigations on (4,6- dimethyl-benzofuran-3-yl)-acetic acid hydrazide

Govinda Prasad Khanal

View PDFchevron_right

Theoretical investigations of the structural and chemical properties of hydrazinecarboxamide and hydrazinecarbothioamide

Ferdinando Taddei

Journal of Molecular Structure: THEOCHEM, 1988

View PDFchevron_right

Threshold-Photoelectron Spectroscopic Study of Methyl-Substituted Hydrazine Compounds

Paul Mayer

The Journal of Physical Chemistry A, 2007

View PDFchevron_right

Theoretical studies on the effects of methods and parameterization on the calculated free energy of hydration for small molecules

Giuliano Alagona

International Journal of Quantum Chemistry, 2004

View PDFchevron_right

A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule

Bruce Boghosian

The Journal of Chemical Physics, 1991

View PDFchevron_right

Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule

Y. Luo, Sandro Sorella

Journal of Chemical Theory and Computation, 2013

View PDFchevron_right

Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative

hajar sahebalzamani

Journal of Chemistry, 2013

View PDFchevron_right

Ground-state calculations of confined hydrogen molecule H2 using variational Monte Carlo method

Salah Doma

Molecular Physics

View PDFchevron_right

A Theoretical Study on Diphenhydramine Molecule

Hanifi Kebiroglu

2019

View PDFchevron_right

A theoretical study on N-phenyl-N′-(2-thienylmethylene)hydrazine

Yusuf Atalay

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2007

View PDFchevron_right

A new intermolecular potential for hydrazine clusters: Structures and spectra

Titus Beu

The Journal of Chemical Physics, 1997

View PDFchevron_right

Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H11N3O4)

Sushil Auluck

Journal of Materials Science, 2013

View PDFchevron_right

Variational quantum monte carlo calculation of the ground state energy of hydrogen molecule

Abdussalam B. Suleiman

Bayero Journal of Pure and Applied Sciences, 2010

View PDFchevron_right

H 2 and ( H 2 ) 2 molecules with an ab initio optimization of wave functions in correlated state: electron–proton couplings and intermolecular microscopic parameters

M. Maśka, Jozef Spałek

New Journal of Physics, 2014

View PDFchevron_right

Electronic structure with dipole moment calculations of the high-lying electronic states of BeH, MgH and SrH molecules

Mahmoud Korek

Journal of Physics Communications

View PDFchevron_right

Synthesis, Molecular Structure and Quantum Chemical Computational Interpretations on (E)-N'-(3, 4-Dimethoxy benzylidene)-Nicotinohydrazide Monohydrate by DFT-B3LYP and M02-2X level of Calculations; A Comparative Study

International Journal of Advanced Science and Engineering (IJASE)

View PDFchevron_right

On the molecular electric quadrupole moment of C2H2

Asger Halkier

Chemical Physics Letters, 1999

View PDFchevron_right

A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors

Agnieszka Paul

Acta crystallographica. Section A, Foundations of crystallography, 2012

View PDFchevron_right

Conformational analysis of 1-acetyl-2-methylhydrazine

Tõnis Pehk

Journal of Molecular Structure: THEOCHEM, 2001

View PDFchevron_right

Vibrational, Structural and Hydrogen bonding analysis of N-[(E)-4-Hydroxybenzylidene]-2-(naphthalen-2-yloxy) acetohydrazide: combined density functional and atoms-in-molecule based theoretical studies

Ambrish K. Srivastava

View PDFchevron_right

Electronic parameters of aliphatic hydrazides with AM1 and PM3 Hamiltonians

Rupenaguntla Sambasiva Rao, Professor Retired Andhra University, School of Chemistry

View PDFchevron_right

On the calculation of dipole moment and polarizability derivatives by the analytical energy gradient method: Application to the formaldehyde molecule

George Bacskay

Chemical Physics, 1984

View PDFchevron_right

Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach

R Madivanane

2017

View PDFchevron_right