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Journal of Chemical Theory and Computation
Known as:
J. Chem. Theory Comput.
, The Journal of Chemical Theory and Computation
The Journal of Chemical Theory and Computation is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. It is…
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Related topics
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Ab initio quantum chemistry methods
Implicit solvation
International Journal of Quantum Chemistry
Journal of Computational Chemistry
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Broader (1)
Computational chemistry
Papers overview
Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
I ) Bond Cleavage Mediated by Cob [ N ] alamin
F. J. Torres
,
L. Rincón
2017
Corpus ID: 4504189
Cob[N]alamin, Cbl, is a macrocyclic complex (~ 200 atoms/molecule) composed of a cobalt atom of variable oxidation state (i.e…
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2017
2017
High-performance molecular dynamics at constant pH and constant redox potential using AMBER
V. Cruzeiro
,
M. S. Amaral
,
A. Roitberg
2017
Corpus ID: 4482592
Protein function is intrinsically related to structure and dynamic. Solution pH often has a dramatic impact on protein systems…
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2016
2016
A fragment-based embedded approach for periodic systems and enhanced weak-pair treatment of molecular LCCSD, both based on direct-local-ring-CCD
O. Masur
2016
Corpus ID: 125396204
In the course of this work a new and enhanced weak pair treatment for local coupled cluster (LCC) methods and a fragment-based…
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2015
2015
Theory and Applications of Quantum Monte Carlo
Michael J. Deible
2015
Corpus ID: 97626887
With the development of peta-scale computers and exa-scale only a few years away, the quantum Monte Carlo (QMC) method, with…
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2015
2015
Rise of Indian Science-A Bibliometric Analysis
Ashwani Kumar
2015
Corpus ID: 91055447
Accounts of Chemical Research 173 13 28,669 1,859 166.7 143 ACS Nano 344 38 21,718 2,469 63.1 65.0 Analytical Chemistry 1,334 38…
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2013
2013
Theoretical calculations of the magnetic properties of inorganic molecules.
S. Bennie
2013
Corpus ID: 93553538
The original research in this thesis is by Simon Jonathan Bennie for the degree of Doctor of Philosophy in 2013 in the subject of…
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2013
2013
Embedding parameters in ab initio theory to develop well-controlled approximations based on molecular similarity
Matteus Tanha
,
Shiva Kaul
,
Alexander M. Cappiello
,
Geoffrey J. Gordon
,
D. Yaron
2013
Corpus ID: 14833553
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in…
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2009
2009
IR/UV laser spectroscopy of secondary structures in isolated peptide chains: an original insight onto the non-covalent interactions that shape proteins
E. Gloaguen
2009
Corpus ID: 93028179
for an Invited Paper for the MAR09 Meeting of The American Physical Society IR/UV laser spectroscopy of secondary structures in…
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