Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 2

Results: 22

Editorial Board, Volume 37, Issue 2.

Published in:: 2016
Publication type:: Other

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 177, doi. 10.1002/jcc.23951

By:

Li, Guoliang;
Wang, Hui;
Li, Qian‐Shu;
Xie, Yaoming;
Schaefer, Henry F.

Publication type:

Article

18-electron rule and the 3c/4e hyperbonding saturation limit.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 237, doi. 10.1002/jcc.24001

By:

Landis, C. R.;
Weinhold, F.

Publication type:

Article

A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os).

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 168, doi. 10.1002/jcc.23944

By:

Jiao, Haijun;
Junge, Kathrin;
Alberico, Elisabetta;
Beller, Matthias

Publication type:

Article

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 304, doi. 10.1002/jcc.24197

By:

Mulder, Joshua R.;
Guerra, Célia Fonseca;
Slootweg, J. Chris;
Lammertsma, Koop;
Bickelhaupt, F. Matthias

Publication type:

Article

Cover Image, Volume 37, Issue 2.

Published in:: 2016
Publication type:: Other

Cover Image, Volume 37, Issue 2.

Published in:: 2016
Publication type:: Other

Continuum in the X-Z---Y weak bonds: Z= main group elements.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 270, doi. 10.1002/jcc.24036

By:

Joy, Jyothish;
Jose, Anex;
Jemmis, Eluvathingal D.

Publication type:

Article

On the inclusion of post- MP2 contributions to double-Hybrid density functionals.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 183, doi. 10.1002/jcc.23972

By:

Chan, Bun;
Goerigk, Lars;
Radom, Leo

Publication type:

Article

Saturn Systems.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 194, doi. 10.1002/jcc.23979

By:

U. Rehman, Habib;
McKee, Nida A.;
McKee, Michael L.

Publication type:

Article

Breaking a bottleneck: Accurate extrapolation to 'gold standard' CCSD(T) energies for large open shell organic radicals at reduced computational cost.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 286, doi. 10.1002/jcc.24050

By:

Sengupta, Arkajyoti;
Ramabhadran, Raghunath O.;
Raghavachari, Krishnan

Publication type:

Article

Coming Soon, Volume 37, Issue 2.

Published in:: 2016
Publication type:: Other

Table of Contents, Volume 37, Issue 2.

Published in:: 2016
Publication type:: Other

Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 163, doi. 10.1002/jcc.23893

By:

Mendoza‐Cortes, Jose L.;
An, Qi;
Goddard, William A.;
Ye, Caichao;
Zybin, Sergey

Publication type:

Article

Noncatalytic bromination of benzene: A combined computational and experimental study.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 210, doi. 10.1002/jcc.23985

By:

Shernyukov, Andrey V.;
Genaev, Alexander M.;
Salnikov, George E.;
Rzepa, Henry S.;
Shubin, Vyacheslav G.

Publication type:

Article

Cyclization of an α, β-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 280, doi. 10.1002/jcc.24044

By:

Heggen, Berit;
Patil, Mahendra;
Thiel, Walter

Publication type:

Article

Structure and stability of noble gas bound.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 226, doi. 10.1002/jcc.23986

By:

Pan, Sudip;
Moreno, Diego;
Ghosh, Sreyan;
Chattaraj, Pratim K.;
Merino, Gabriel

Publication type:

Article

Computational design of organometallic oligomers featuring 1,3-metal-carbon bonding and planar tetracoordinate carbon atoms.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 296, doi. 10.1002/jcc.24185

By:

Zhao, Xue‐Feng;
Yuan, Cai‐Xia;
Wang, Xiang;
Li, Jia‐Jia;
Wu, Yan‐Bo;
Wang, Xiaotai

Publication type:

Article

Copyright, Volume 37, Issue 2.

Published in:: 2016
Publication type:: Other

Projected CAP/ SAC- CI method with smooth Voronoi potential for calculating resonance states.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 242, doi. 10.1002/jcc.24010

By:

Ehara, Masahiro;
Fukuda, Ryoichi;
Sommerfeld, Thomas

Publication type:

Article

Bis(azulene) 'submarine' metal dimer sandwich compounds (C10H8)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 250, doi. 10.1002/jcc.24013

By:

Wang, Hongyan;
Wang, Hui;
King, R. Bruce;
Schaefer, Henry F.

Publication type:

Article

Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D2h C2(BeH)4 species via hydrogen-bridged BeH2Be bonds.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 2, p. 261, doi. 10.1002/jcc.24018

By:

Zhao, Xue‐Feng;
Li, Haixia;
Yuan, Cai‐Xia;
Li, Yan‐Qin;
Wu, Yan‐Bo;
Wang, Zhi‐Xiang

Publication type:

Article

Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 2

Editorial Board, Volume 37, Issue 2.

The Reaction between Bromine and the Water Dimer and the Highly Exothermic Reverse Reaction.

18-electron rule and the 3c/4e hyperbonding saturation limit.

A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os).

Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table.

Cover Image, Volume 37, Issue 2.

Cover Image, Volume 37, Issue 2.

Continuum in the X-Z---Y weak bonds: Z= main group elements.

On the inclusion of post- MP2 contributions to double-Hybrid density functionals.

Saturn Systems.

Breaking a bottleneck: Accurate extrapolation to 'gold standard' CCSD(T) energies for large open shell organic radicals at reduced computational cost.

Coming Soon, Volume 37, Issue 2.

Table of Contents, Volume 37, Issue 2.

Prediction of the crystal packing of di-tetrazine-tetroxide (DTTO) energetic material.

Noncatalytic bromination of benzene: A combined computational and experimental study.

Cyclization of an α, β-Unsaturated hydrazone catalyzed by a BINOL-phosphoric acid: Pericyclic or not?

Structure and stability of noble gas bound.

Computational design of organometallic oligomers featuring 1,3-metal-carbon bonding and planar tetracoordinate carbon atoms.

Copyright, Volume 37, Issue 2.

Projected CAP/ SAC- CI method with smooth Voronoi potential for calculating resonance states.

Bis(azulene) 'submarine' metal dimer sandwich compounds (C<sub>10</sub>H<sub>8</sub>)<sub>2</sub>M<sub>2</sub> (M = Ti, V, Cr, Mn, Fe, Co, Ni): Parallel and opposed orientations.

Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D<sub>2</sub><sub>h</sub> C<sub>2</sub>(BeH)<sub>4</sub> species via hydrogen-bridged BeH<sub>2</sub>Be bonds.