Sage Journals: Discover world-class research

Retricted access

Research article

First published 2009-5

Molecular electric properties of nitrogen heterocycles

F. Safinejad, M. Asghari-Khiavi

Journal of Computational Methods in Sciences and Engineering

Retricted access

Research article

First published 2021-05-10

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

Retricted access

Research article

First published 2002-8

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 access

Research article

First published 2021-1

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

Retricted access

Research article

First published 2004-8

The calculation of excited-state polarizabilities of solvated molecules

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

Journal of Computational Methods in Sciences and Engineering

Retricted access

Research article

First published 2023-04-05

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

Retricted access

Research article

First published 2021-05-10

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 access

Research article

First published 2000-6

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

Orland W. Kolling

Applied Spectroscopy

Free access

Research article

First published 2003-5

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 access

Research article

First published 1999-1

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

Search results