Fluids and electrolytes under confinement in single-digit nanopores
Confined fluids and electrolyte solutions in nanopores exhibit rich and surprising physics
and chemistry that impact the mass transport and energy efficiency in many important …
and chemistry that impact the mass transport and energy efficiency in many important …
Lanthanide-activated phosphors based on 4f-5d optical transitions: theoretical and experimental aspects
The synthesis of lanthanide-activated phosphors is pertinent to many emerging applications,
ranging from high-resolution luminescence imaging to next-generation volumetric full-color …
ranging from high-resolution luminescence imaging to next-generation volumetric full-color …
Parmbsc1: a refined force field for DNA simulations
We present parmbsc1, a force field for DNA atomistic simulation, which has been
parameterized from high-level quantum mechanical data and tested for nearly 100 systems …
parameterized from high-level quantum mechanical data and tested for nearly 100 systems …
General methods for geometry and wave function optimization
TH Fischer, J Almlof - The Journal of Physical Chemistry, 1992 - ACS Publications
The development of high-performance computer technology, along with substantialprogress
in methods and algorithms, has substantially extended the applicability of LCAO-MO ab …
in methods and algorithms, has substantially extended the applicability of LCAO-MO ab …
A direct MP2 gradient method
We present a direct method for evaluating the gradient of the second-order Møller-Plesset
(MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals …
(MP2) energy without storing any quartic quantities, such as two-electron repulsion integrals …
Non-adiabatic excited-state molecular dynamics: Theory and applications for modeling photophysics in extended molecular materials
Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …
systems, are characterized by strong coupling between electronic and vibrational degrees of …
The molecular basis of working mechanism of natural polyphenolic antioxidants
In this review, we present a summary of the research work performed so far using high
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …
accuracy quantum chemical methods on polyphenolic antioxidant compounds. We have …
A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) …
C Hampel, KA Peterson, HJ Werner - Chemical physics letters, 1992 - Elsevier
The coupled-cluster method restricted to single and double excitations from a closed-shell
reference function (CCSD) and the corresponding quadratic configuration interaction …
reference function (CCSD) and the corresponding quadratic configuration interaction …
Semi-direct algorithms for the MP2 energy and gradient
The cost (via the number of two-electron integral evaluations) and the maximum size of a
direct second-order Møoller-Plesset (MP2) energy or gradient calculation are both …
direct second-order Møoller-Plesset (MP2) energy or gradient calculation are both …
Estimates of the ab initio limit for π− π interactions: The benzene dimer
State-of-the-art electronic structure methods have been applied to the simplest prototype of
aromatic π− π interactions, the benzene dimer. By comparison to results with a large aug-cc …
aromatic π− π interactions, the benzene dimer. By comparison to results with a large aug-cc …