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2006, ISBN 0444522204, 605
Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers... 
Polymers | Chemistry, Physical and theoretical | Chemistry
eBook
Contributions to Plasma Physics, ISSN 0863-1042, 03/2017, Volume 57, Issue 3, pp. 126 - 136
An accurate expression for the exchange‐correlation free energy fxc of homogeneous electron fluids at finite temperatures is presented on the basis of... 
finite Fermi degeneracies | uniform electron gas | equation of state | strong coupling | integral equation | Approximation | Equations of state | Computer simulation | Mathematical analysis | Mathematical models | Ferromagnetism | Coupling | Formulas (mathematics) | Physics - Strongly Correlated Electrons
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 12/2017, Volume 689, pp. 152 - 155
[Display omitted] •The Onsager-Machlup (OM) relaxation process is theoretically analyzed.•Information geometrical description is performed for the OM... 
Nonequilibrium thermodynamics | Onsager-Machlup process | Fisher information metric | Information geometry | Differential geometry | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | Thermodynamics | Analysis
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 03/2016, Volume 144, Issue 9, p. 094103
Journal Article
Journal of Chemical Information and Modeling, ISSN 1549-9596, 04/2017, Volume 57, Issue 4, p. 742
Protein flexibility is a major hurdle in current structure-based virtual screening (VS). In spite of the recent advances in high-performance computing,... 
Proteins | Molecules | Solvents | Organic chemistry | Simulation | Molecular dynamics | Ligands
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 03/2012, Volume 81, Issue 3, pp. 1 - 1
Vibrational energy transfer in protein molecule is studied by a renormalization-group inspired approach. An effective Lagrangian and associated equations of... 
Proteins | Amplitudes | Simulation | Asymptotic properties | Dynamics | Mathematical analysis | Tools | Equations of motion | Energy transfer
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 03/2012, Volume 81, Issue 3, p. 1
  Vibrational energy transfer in protein molecule is studied by a renormalization-group inspired approach. An effective Lagrangian and associated equations of... 
Proteins | Molecules | Simulation | Algebraic group theory | Asymptotic methods
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 03/2011, Volume 80, Issue 3, pp. 1 - 1
The multiparticle distribution functions for ideal Fermi gas system in the ground state are calculated for any spatial dimension. The n -particle distribution... 
Functions (mathematics) | Kernels | Analogies | Equivalence | Matrices (mathematics) | Mathematical analysis | Eigenvalues | Distribution functions
Journal Article
Journal of the Physical Society of Japan, ISSN 0031-9015, 03/2011, Volume 80, Issue 3, p. 1
  The multiparticle distribution functions for ideal Fermi gas system in the ground state are calculated for any spatial dimension. The n -particle... 
Sparsity | Atoms & subatomic particles | Mathematical functions
Journal Article
Journal of the Ceramic Society of Japan, ISSN 1882-0743, 11/2019, Volume 127, Issue 11, pp. 793 - 801
A first-principles energy band calculation is performed with respect to the V5+- and (Ca2+, V5+)-doped Y2Ti2O7 supercells to elucidate the effect of Ca2+... 
Conduction bands | First principles | Density of states | Doping | Optical transition | Valence band | Lattice parameters | Optimization | Energy gap | Unit cell | Electronic structure | Mathematical analysis | Optical properties | Calcium ions
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 05/2011, Volume 508, Issue 1-3, pp. 139 - 143
[Display omitted] ►Master equation for excitation energy transfer in dimer system has been derived. ► Memory function with oscillatory behavior of electronic... 
CHEMISTRY, PHYSICAL | PROTEIN DYNAMICS | ELECTRON-TRANSFER | QUANTUM COHERENCE | DNA | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2014, Volume 16, Issue 22, pp. 10310 - 10344
Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular... 
Models, Molecular | Quantum Theory | Proteins - chemistry | Chemistry, Pharmaceutical | Nanotechnology