quantum chemistry

 

Topic mentions per year

Topic mentions per year

1947-2018
0204019472017

Papers overview

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2016
2016
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is… (More)
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2014
2014
As quantum computing technology improves and quantum computers with a small but non-trivial number of N ≥ 100 qubits appear… (More)
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Highly Cited
2010
Highly Cited
2010
Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows… (More)
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2009
2009
We present an implementation designed to physically experience quantum mechanical forces between reactants in chemical reactions… (More)
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2008
2008
A recently developed cross 3d algorithm is applied to approximation of the electron density function. The algorithm is proved to… (More)
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2007
2007
Sharing low-level functionality between software packages enables more rapid development of new capabilities and reduces the… (More)
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2006
2006
With the introduction of the Schrödinger equation in 1926, it was in principle clear how to describe a molecular system and its… (More)
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2004
2004
Determining the energy and properties of an N-electron molecule through a two-electron variational optimization has been a dream… (More)
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2000
2000
Just how different are the energies of left- and right-handed alanine enantiomers because of parity violation? Substantial… (More)
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1999
1999
0. Why quantum computing? Information processing (computing) is the dynamical evolution of a highly organized physical system… (More)
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