Search results: Sage Journals

Available accessResearch articleFirst published May, 2009

Molecular electric properties of nitrogen heterocycles

F. Safinejad, M. Asghari-Khiavi

Journal of Computational Methods in Sciences and Engineering

Available accessResearch articleFirst published May 10, 2021

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

Zohreh Khanjari, Bita Mohtat, Reza Ghiasi [...]

Main Group Chemistry

Available accessResearch articleFirst published August, 2002

Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems

G. Scalmani, N. Rega, M. Cossi [...]

Journal of Computational Methods in Sciences and Engineering

Open accessResearch articleFirst published January, 2021

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian [...]

Journal of Chemical Research

Available accessResearch articleFirst published August, 2004

The calculation of excited-state polarizabilities of solvated molecules

Kenneth Ruud, Benedetta Mennucci, Roberto Cammi [...]

Journal of Computational Methods in Sciences and Engineering

Available accessResearch articleFirst published April 5, 2023

C-PCM study on the electronic and optical properties of Fe(CO) 4 B 12 N 12 complexes

Hedieh Asadzadeh, Reza Ghiasi, Mohammad Yousefi [...]

Main Group Chemistry

Available accessResearch articleFirst published May 10, 2021

Complex formation of titanocene dichloride anticancer and Al 12 N 12 nano-cluster: A quantum chemical investigation of solvent,temperature and pressure effects

Reza Ghiasi, Maryam Rahimi

Main Group Chemistry

Retricted accessResearch articleFirst published June, 2000

Aprotic Solvent Effects upon the Fundamental Vibrational Peak of the Nitrile Group in Benzonitrile

Orland W. Kolling

Applied Spectroscopy

Free accessResearch articleFirst published May, 2003

Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model

Mohsen Shabani, Majid Monajjemi, Hossein Aghai

Journal of Chemical Research

Retricted accessResearch articleFirst published January, 1999

Re-Examination of the Effect of Aprotic Solvents upon the Fundamental Vibrational Peak of the Carbonyl Group in 1,1,3,3-Tetramethylurea

Orland W. Kolling

Applied Spectroscopy

Available accessResearch articleFirst published May, 2009

Molecular electric properties of nitrogen heterocycles

F. Safinejad, M. Asghari-Khiavi

Journal of Computational Methods in Sciences and Engineering

Available accessResearch articleFirst published May 10, 2021

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

Zohreh Khanjari, Bita Mohtat, Reza Ghiasi [...]

Main Group Chemistry

Available accessResearch articleFirst published August, 2002

Finite Elements Molecular Surfaces in Continuum Solvent Models for Large Chemical Systems

G. Scalmani, N. Rega, M. Cossi [...]

Journal of Computational Methods in Sciences and Engineering

Open accessResearch articleFirst published January, 2021

Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies,natural bond orbital,and nucleus-independent chemical shifts analyses of 3-phenylbenzo[ d ]thiazole-2(3 H )-imine and its para -substituted derivatives: Solvent and substituent effects

Marzieh Miar, Abolfazl Shiroudi, Khalil Pourshamsian [...]

Journal of Chemical Research

Available accessResearch articleFirst published August, 2004

The calculation of excited-state polarizabilities of solvated molecules

Kenneth Ruud, Benedetta Mennucci, Roberto Cammi [...]

Journal of Computational Methods in Sciences and Engineering

Available accessResearch articleFirst published April 5, 2023

C-PCM study on the electronic and optical properties of Fe(CO) 4 B 12 N 12 complexes

Hedieh Asadzadeh, Reza Ghiasi, Mohammad Yousefi [...]

Main Group Chemistry

Available accessResearch articleFirst published May 10, 2021

Complex formation of titanocene dichloride anticancer and Al 12 N 12 nano-cluster: A quantum chemical investigation of solvent,temperature and pressure effects

Reza Ghiasi, Maryam Rahimi

Main Group Chemistry

Retricted accessResearch articleFirst published June, 2000

Aprotic Solvent Effects upon the Fundamental Vibrational Peak of the Nitrile Group in Benzonitrile

Orland W. Kolling

Applied Spectroscopy

Free accessResearch articleFirst published May, 2003

Solvent Effects on the Internal Rotation Barrier around the C–N Bond and 14N NMR Shielding of 2-Amino-3-Mercapto Propionamide: Continuous Set of Gauge Transformation Calculations using a Polarisable Continuum Model

Mohsen Shabani, Majid Monajjemi, Hossein Aghai

Journal of Chemical Research

Retricted accessResearch articleFirst published January, 1999

Re-Examination of the Effect of Aprotic Solvents upon the Fundamental Vibrational Peak of the Carbonyl Group in 1,1,3,3-Tetramethylurea

Orland W. Kolling

Applied Spectroscopy