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Journal of Theoretical and Computational Chemistry

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Full-text available via subscription

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ISSN (Print) 0219-6336 - ISSN (Online) 1793-6888
Published by World Scientific

[114 journals]

COOPERATIVITY BETWEEN HYDROGEN BOND AND HALOGEN BOND IN HBr⋯BrX⋯HBr (X = F, Cl, Br)
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Fri, 25 Jan 2013 01:35:39 GMT
INVESTIGATION OF THE EXCHANGE REACTION H + H′S → HS + H′ ON THE 1A′ STATE POTENTIAL ENERGY SURFACE
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Fri, 25 Jan 2013 01:35:32 GMT
THEORETICAL INVESTIGATION ON PHOTOISOMERIZATION SWITCHABLE SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF Λ-SHAPED DIARYLETHENE DERIVATIVES
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Fri, 25 Jan 2013 01:35:20 GMT
TI/PIMC METHOD WITH THE TAKAHASHI–IMADA APPROXIMATION FOR THE EQUILIBRIUM CONSTANT OF THE O+HCl⇌OH+Cl REACTION
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Wed, 09 Jan 2013 11:16:46 GMT
DFT INSIGHT INTO THE UV-VIS SPECTRA AND RADICAL SCAVENGING ACTIVITY OF AURANTIO-OBTUSIN
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Tue, 08 Jan 2013 01:54:15 GMT
THEORETICAL STUDIES ON INTERACTION MECHANISMS BETWEEN EMODIN OF ANTHRAQUINONES AND CATALYTIC ZINC ION IN MATRIX METALLOPROTEINASES
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Tue, 08 Jan 2013 01:54:15 GMT
A DFT INVESTIGATION ON BASIS SET SIZE AND HYDROGEN-BONDING EFFECTS ON 17O AND 2H NQR PARAMETERS
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Tue, 08 Jan 2013 01:54:03 GMT
THE MECHANISM OF ACID-CATALYZED DECARBOXYLATION OF PYRROLE-2-CARBOXYLIC ACID: INSIGHTS FROM CLUSTER-CONTINUUM MODEL CALCULATIONS
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Mon, 17 Dec 2012 04:15:44 GMT
THE HYLLERAAS BINDING ENERGY OF HYDRIDE AND ELECTRON AFFINITIES
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Fri, 14 Dec 2012 01:45:34 GMT
STRUCTURE AND STABILITY OF
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Fri, 14 Dec 2012 01:45:18 GMT
A SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION OF A ZWITTERIONIC GLYCINE IN AN EXPLICIT WATER ENVIRONMENT
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Fri, 14 Dec 2012 01:43:59 GMT
ACHIEVING P-TYPE SEMICONDUCTING ZnO NANOWIRES VIA DONOR ADSORPTION
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Thu, 06 Dec 2012 01:40:20 GMT
DENSITY FUNCTIONAL STUDY OF THE EFFECTS OF THE SUBSTITUENTS ON THE CHEMICAL REACTIVITY OF THE INDIGO MOLECULE
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Thu, 06 Dec 2012 01:40:08 GMT
QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION N + NH (v = 0–3, j=0) → N2 + H
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Thu, 06 Dec 2012 01:40:03 GMT
AB INITIO AND DFT STUDY OF NON-COVALENT INTERACTIONS BETWEEN RARE GAS ATOMS AND AROMATIC RINGS
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Fri, 16 Nov 2012 09:50:37 GMT
THERMAL CONDUCTIVITY OF CARBON NANOTUBE/NATURAL RUBBER COMPOSITE FROM MOLECULAR DYNAMICS SIMULATIONS
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Mon, 12 Nov 2012 01:40:15 GMT
PHOTODETACHMENT OF NEAR A SOFT REFLECTING SURFACE
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Mon, 05 Nov 2012 01:01:01 GMT
QUASICLASSICAL TRAJECTORY STUDY OF STEREODYNAMICS FOR THE REACTIONS LI+HF/DF/TF
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Mon, 05 Nov 2012 01:00:50 GMT
COMPUTATIONAL NICS AND 13C NMR CHARACTERIZATION OF SUBSTITUTION PATTERNS OF C60−nNn FULLERENES (n = 1–12)
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Mon, 05 Nov 2012 01:00:39 GMT
FIELD-FREE MOLECULAR ORIENTATION IN DISSIPATIVE MEDIA BY A COMBINATION OF FEMTOSECOND AND THz LASER PULSES
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Tue, 30 Oct 2012 09:27:03 GMT
CARBON-DOPED TIO2 NANOTUBES: EXPERIMENTAL AND COMPUTATIONAL STUDIES
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  PubDate: Tue, 30 Oct 2012 09:26:37 GMT
MODELING AND PREDICTING THE GLASS TRANSITION TEMPERATURE OF VINYL POLYMERS BY USING HYBRID PSO-SVR METHOD
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Mon, 15 Oct 2012 02:19:21 GMT
THE REACTION MECHANISMS OF ALDEHYDES AND NITROSTYRENE CATALYZED BY A CHIRAL SILYLATED PYRROLIDINE CATALYST
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Mon, 15 Oct 2012 02:19:19 GMT
SIMULATIONS OF PUMP-PROBE EXCITATIONS OF ELECTRONIC WAVE PACKETS FOR A LARGE QUASI-RIGID MOLECULAR SYSTEM BY MEANS OF AN EXTENSION TO THE TIME-DEPENDENT CONFIGURATION INTERACTION SINGLES METHOD
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Mon, 15 Oct 2012 02:19:00 GMT
THEORETICAL INVESTIGATION ON THE INSERTION REACTIONS OF THE GERMYLENOID H2GeLiF WITH RH (R = Cl, SH, PH2)
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Tue, 09 Oct 2012 09:05:38 GMT
THEORETICAL INVESTIGATION OF THE HIGH-SPIN "FE-PROXIMAL OXYGEN" CATALYTIC MECHANISM OF RAT CYSTEINE DIOXYGENASE
- Abstract: Journal of Theoretical and Computational Chemistry, Volume 0, Issue 0, Ahead of Print.
  Keywords: article
  PubDate: Tue, 09 Oct 2012 09:05:23 GMT

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