Automated fragmentation quantum mechanical calculation of 13C and 1H chemical shifts in molecular crystals

The Journal of Chemical Physics ◽

10.1063/5.0039115 ◽

2021 ◽

Vol 154 (6) ◽

pp. 064502

Author(s):

Man Shi ◽

Xinsheng Jin ◽

Zheng Wan ◽

Xiao He

Keyword(s):

Chemical Shifts ◽

Molecular Crystals ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation

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AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules

Journal of Biomolecular NMR ◽

10.1007/s10858-015-9970-3 ◽

2015 ◽

Vol 63 (2) ◽

pp. 125-139 ◽

Author(s):

Jason Swails ◽

Tong Zhu ◽

Xiao He ◽

David A. Case

Keyword(s):

Chemical Shifts ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Nmr Chemical Shifts

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Quantum Mechanical Calculation of13C NMR Chemical Shifts in a Series of Isomeric Fucobiosides with the Account for Conformational Equilibrium

Journal of Carbohydrate Chemistry ◽

10.1080/07328303.2011.632102 ◽

2012 ◽

Vol 31 (2) ◽

pp. 93-104

Author(s):

Alexey G. Gerbst ◽

Alexey A. Grachev ◽

Alexander S. Shashkov ◽

Nikolay E. Nifantiev

Keyword(s):

Conformational Equilibrium ◽

Chemical Shifts ◽

Quantum Mechanical Calculation ◽

Quantum Mechanical ◽

Mechanical Calculation ◽

Nmr Chemical Shifts

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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

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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

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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 ◽

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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

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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

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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

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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

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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

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