John M. Herbert - researchr alias

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Viewing Publication 1 - 8 from 8

2025

Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum ChemistryPaige E. Bowling, Dustin R. Broderick, John M. Herbert. jcisd, 65(2):937-949, 2025. [doi]

2024

Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active SitesPaige E. Bowling, Saswata Dasgupta, John M. Herbert. jcisd, 64(9):3912-3922, 2024. [doi]

2018

Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited statesAdrian F. Morrison, Evgeny Epifanovsky, John M. Herbert. jcc, 39(26):2173-2182, 2018. [doi]

2017

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3Saswata Dasgupta, John M. Herbert. jcc, 38(12):869-882, 2017. [doi]

Accuracy of finite-difference harmonic frequencies in density functional theoryKuan-Yu Liu, Jie Liu, John M. Herbert. jcc, 38(19):1678-1684, 2017. [doi]

2016

A Network Biology Approach Identifies Molecular Cross-Talk between Normal Prostate Epithelial and Prostate Carcinoma CellsVictor Trevino, Alberto Cassese, Zsuzsanna Nagy, Xiaodong Zhuang, John M. Herbert, Philipp Antzack, Kim Clarke, Nicholas Davies, Ayesha Rahman, Moray J. Campbell, Michele Guindani, Roy Bicknell, Marina Vannucci, Francesco Falciani. ploscb, 12(4), 2016. [doi]

2011

1998

Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic MoleculesJohn M. Herbert, Walter C. Ermler. CANDC, 22(2-3):169-184, 1998. [doi]

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