Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 11
Results: 10
Theoretical determination of aqueous acid–base pK values: electronic structure calculations and steered molecular dynamic simulations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2008-4
- By:
- Publication type:
- Article
An efficient optimization method for geminal-based wave functions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2006-6
- By:
- Publication type:
- Article
Theoretical study of the global and local reactivity of a series of 3-aryl coumarins.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2005-7
- By:
- Publication type:
- Article
Optimized effective potentials at a glance: the effective exchange potential of Becke–Johnson applied to molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2004-8
- By:
- Publication type:
- Article
Molecular graphs of Mo2nCn (n = 1–10) clusters.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2003-9
- By:
- Publication type:
- Article
Information-theoretic space from simple atomic and molecular systems to biological and pharmacological molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2002-x
- By:
- Publication type:
- Article
FASP: a framework for automation of Slater–Koster file parameterization.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2001-y
- By:
- Publication type:
- Article
Theoretical investigation of the reaction of ethanol with ground-state Co+(3F).
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-2000-z
- By:
- Publication type:
- Article
Polarization effects on the third-order nonlinear optical properties of two polymorphs of enamine derivative.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-1999-1
- By:
- Publication type:
- Article
Role of water clusters in the reaction of the simplest Criegee intermediate CH2OO with water vapour.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 11, p. 1, doi. 10.1007/s00214-016-1998-2
- By:
- Publication type:
- Article