A universal model for the quantum mechanical calculation of free energies of solvation in non-aqueous solvents

Theoretical Chemistry Accounts ◽

10.1007/s002140050283 ◽

1997 ◽

Vol 98 (2-3) ◽

pp. 85-109 ◽

Author(s):

David J. Giesen ◽

Gregory D. Hawkins ◽

Daniel A. Liotard ◽

Christopher J. Cramer ◽

Donald G. Truhlar

Keyword(s):

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Universal Model ◽

Free Energies ◽

Mechanical Calculation

Download Full-text

A new Fourier path integral method, a more general scheme for extrapolation, and comparison of eight path integral methods for the quantum mechanical calculation of free energies

The Journal of Chemical Physics ◽

10.1063/1.1290476 ◽

2001 ◽

Vol 114 (2) ◽

pp. 621 ◽

Author(s):

Steven L. Mielke ◽

Donald G. Truhlar

Keyword(s):

Path Integral ◽

Integral Method ◽

General Scheme ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Free Energies ◽

Mechanical Calculation ◽

Integral Methods ◽

Path Integral Method

Download Full-text

Efficient quantum mechanical calculation of solvation free energies based on density functional theory, numerical atomic orbitals and Poisson–Boltzmann equation

Chemical Physics Letters ◽

10.1016/j.cplett.2007.05.092 ◽

2007 ◽

Vol 442 (4-6) ◽

pp. 464-467 ◽

Author(s):

Mingliang Wang ◽

Chung F. Wong ◽

Jianhong Liu ◽

Peixin Zhang

Keyword(s):

Density Functional ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Free Energies ◽

Functional Theory ◽

Mechanical Calculation ◽

Atomic Orbitals ◽

Poisson Boltzmann ◽

Poisson Boltzmann Equation ◽

Solvation Free Energies

Download Full-text

Quantum‐mechanical calculation of three‐dimensional atom–diatom collisions in the presence of intense laser radiation

The Journal of Chemical Physics ◽

10.1063/1.438497 ◽

1979 ◽

Vol 71 (4) ◽

pp. 1543-1549 ◽

Author(s):

Paul L. DeVries ◽

Thomas F. George

Keyword(s):

Laser Radiation ◽

Three Dimensional ◽

Quantum Mechanical Calculation ◽

Intense Laser ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Intense Laser Radiation

Download Full-text

Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy

The Journal of Physical Chemistry A ◽

10.1021/jp400779t ◽

2013 ◽

Vol 117 (32) ◽

pp. 7149-7161 ◽

Author(s):

Xianwei Wang ◽

Jinfeng Liu ◽

John Z. H. Zhang ◽

Xiao He

Keyword(s):

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Protein Energy ◽

Full Quantum ◽

Molecular Fractionation

Download Full-text

On the Quantum‐Mechanical Calculation of the Cohesive Energy of Molecules and Crystals. Part I. A General Energy Formula for the Ground State

The Journal of Chemical Physics ◽

10.1063/1.1748125 ◽

1951 ◽

Vol 19 (12) ◽

pp. 1570-1578 ◽

Author(s):

Per‐Olov Löwdin

Keyword(s):

Ground State ◽

Cohesive Energy ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

General Energy ◽

Download Full-text

Quantum mechanical calculation of QCA molecule properties

Device Research Conference. Conference Digest (Cat. No.01TH8561) ◽

10.1109/drc.2001.937916 ◽

2002 ◽

Author(s):

C.J. Russo ◽

C.S. Lent

Keyword(s):

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

Download Full-text

All-Atom Quantum Mechanical Calculation of the Second-Harmonic Generation of Fluorescent Proteins

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.1c02911 ◽

2021 ◽

Vol 12 (39) ◽

pp. 9684-9690

Author(s):

Pierre Beaujean ◽

Benoît Champagne ◽

Stefan Grimme ◽

Marc de Wergifosse

Keyword(s):

Second Harmonic Generation ◽

Harmonic Generation ◽

Fluorescent Proteins ◽

Second Harmonic ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

Download Full-text

Quantum-mechanical calculation of the thermal rate constant for the H2+Cl→H+HCl reaction

Chemical Physics Letters ◽

10.1016/s0009-2614(99)00998-7 ◽

1999 ◽

Vol 313 (3-4) ◽

pp. 647-654 ◽

Author(s):

Uwe Manthe ◽

Wensheng Bian ◽

Hans-Joachim Werner

Keyword(s):

Rate Constant ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Thermal Rate Constant

Download Full-text

Quantum mechanical calculation of the carrier distribution in the channel of a junction gate field effect transistor

phys stat sol (a) ◽

10.1002/pssa.2210310150 ◽

1975 ◽

Vol 31 (1) ◽

pp. K37-K40

Author(s):

N. Saleh ◽

T. Ezzat

Keyword(s):

Field Effect ◽

Field Effect Transistor ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Carrier Distribution ◽

Mechanical Calculation ◽

Effect Transistor

Download Full-text

QUANTUM-MECHANICAL CALCULATION OF SINGLE-ELECTRON FIELD TRANSISTOR ON BENZENE MOLECULE

Sensor Electronics and Microsystem Technologies ◽

10.18524/1815-7459.2011.3.117970 ◽

2011 ◽

Vol 8 (3) ◽

pp. 60-70

Author(s):

Ю. О. Кругляк ◽

Н. Ю. Кругляк

Keyword(s):

Benzene Molecule ◽

Quantum Mechanical Calculation ◽

Single Electron ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Electron Field ◽

Field Transistor

Download Full-text