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1 . Academic Journal
Quantum chemical package Jaguar: A survey of recent developments and unique features.
저자
by
Cao, Yixiang
;
Balduf, Ty
;
Beachy, Michael D.
;
Bennett, M. Chandler
;
Bochevarov, Art D.
, et al.
소스
Journal of Chemical Physics
. 8/7/2024, Vol. 161 Issue 5, p1-37. 37p.
Full Text (AIP)
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7 . Report
Quantum-Enhanced Neural Exchange-Correlation Functionals
저자
by
Sokolov, Igor O.
;
Both, Gert-Jan
;
Bochevarov, Art D.
;
Dub, Pavel A.
;
Levine, Daniel S.
, et al.
소스
Open Access (Arxiv)
Find it @ DONGA
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7 . Academic Journal
Large Computational Survey of Intrinsic Reactivity of Aromatic Carbon Atoms with Respect to a Model Aldehyde Oxidase.
저자
by
Levine, Daniel S.
;
Jacobson, Leif D.
;
Bochevarov, Art D.
.
소스
Journal of Chemical Theory & Computation; 12/26/2023, Vol. 19 Issue 24, p9302-9317, 16p
Full Text (ACS)
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5 . Academic Journal
Pattern-free generation and quantum mechanical scoring of ring-chain tautomers.
저자
by
Levine, Daniel S.
;
Watson, Mark A.
;
Jacobson, Leif D.
;
Dickerson, Claire E.
;
Yu, Haoyu S.
, et al.
소스
Journal of Computer-Aided Molecular Design
. Apr2021, Vol. 35 Issue 4, p417-431. 15p.
Web of Science
Scopus
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7 . Periodical
Weighted Averaging Scheme and Local Atomic Descriptor for pKaPrediction Based on Density Functional Theory
저자
by
Yu, Haoyu S.
;
Watson, Mark A.
;
Bochevarov, Art D.
.
소스
Journal of Chemical Information and Modeling; 20240101, Issue: Preprints
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5 . Periodical
Accurate Quantum Chemical Calculation of Ionization Potentials: Validation of the DFT-LOC Approach via a Large Data Set Obtained from Experiments and Benchmark Quantum Chemical Calculations
저자
by
Li, Guangqi
;
Rudshteyn, Benjamin
;
Shee, James
;
Weber, John L.
;
Coskun, Dilek
, et al.
소스
Journal of Chemical Theory and Computation; April 2020, Vol. 16 Issue: 4 p2109-2123, 15p
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7 . Academic Journal
Generation of Tautomers Using Micro‑pK
a
's.
저자
by
Watson, Mark A.
;
Yu, Haoyu S.
;
Bochevarov, Art D.
.
소스
Journal of Chemical Information & Modeling; Jun2019, Vol. 59 Issue 6, p2672-2689, 18p
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5 . Academic Journal
Quantum chemical prediction for complex organic molecules.
저자
by
Philipp, Dean M.
;
Watson, Mark A.
;
Yu, Haoyu S.
;
Steinbrecher, Thomas B.
;
Bochevarov, Art D.
.
소스
International Journal of Quantum Chemistry
. Jun2018, Vol. 118 Issue 12, p1-1. 9p.
Web of Science
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7 . Academic Journal
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory.
저자
by
Yu, Haoyu S.
;
Watson, Mark A.
;
Bochevarov, Art D.
.
소스
Journal of Chemical Information & Modeling; 2/26/2018, Vol. 58 Issue 2, p271-286, 16p
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5 . Periodical
Generation of Tautomers Using Micro-pKa’s
저자
by
Watson, Mark A.
;
Yu, Haoyu S.
;
Bochevarov, Art D.
.
소스
Journal of Chemical Information and Modeling; June 2019, Vol. 59 Issue: 6 p2672-2689, 18p
Full Text (ACS)
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