A user-friendly graphical interface software named MView has been developed for molecular data processing. Featuring an intuitive graphical user interface design, MView enables analysis and visualization of quantum chemistry results, including molecular dimensions, thermochemical parameters, vibrational spectra (infrared/Raman), UV–Vis spectra, and automated generation of scan task input files. The software simplifies the workflow by directly analyzing output from mainstream computational packages (Gaussian, ORCA, DMol3, CP2K, xtb, etc.) and provides interfaces for visualization tools (Jmol, Avogadro, GaussView, VESTA, etc.) to facilitate one-click visualization of molecular structures.
REFERENCES
1.
W.
Xiong
, W.
Tang
, G.
Zhang
, Y.
Yang
, Y.
Fan
, K.
Zhou
, C.
Zou
, B.
Zhao
, and D.
Di
, “Controllable p- and n-type behaviours in emissive perovskite semiconductors
,” Nature
633
, 344
(2024
).2.
M.
Fang
, X.
Yue
, Y.
Dong
, Y.
Chen
, and Z.
Liang
, “A temperature-dependent solvating electrolyte for wide-temperature and fast-charging lithium metal batteries
,” Joule
8
, 91
(2024
).3.
Z.
Liang
, Y.
Zhang
, H.
Xu
, W.
Chen
, B.
Liu
, J.
Zhang
, H.
Zhang
, Z.
Wang
, D.-H.
Kang
, J.
Zeng
, X.
Gao
, Q.
Wang
, H.
Hu
, H.
Zhou
, X.
Cai
, X.
Tian
, P.
Reiss
, B.
Xu
, T.
Kirchartz
, Z.
Xiao
, S.
Dai
, N. G.
Park
, J.
Ye
, and X.
Pan
, “Homogenizing out-of-plane cation composition in perovskite solar cells
,” Nature
624
, 557
(2023
).4.
Y.
Shi
, Z.-R.
Ma
, Y.-Y.
Xiao
, Y.-C.
Yin
, W.-M.
Huang
, Z.-C.
Huang
, Y.-Z.
Zheng
, F.-Y.
Mu
, R.
Huang
, G.-Y.
Shi
, Y.-Y.
Sun
, X.-H.
Xia
, and W.
Chen
, “Electronic metal–support interaction modulates single-atom platinum catalysis for hydrogen evolution reaction
,” Nat. Commun.
12
, 3021
(2021
).5.
L.
Xing
, W.
Jiang
, Z.
Huang
, J.
Liu
, H.
Song
, W.
Zhao
, J.
Dai
, H.
Zhu
, Z.
Wang
, P. S.
Weiss
, and K.
Wu
, “Steering two-dimensional porous networks with σ-hole interactions of Br⋯S and Br⋯Br
,” Chem. Mater.
31
, 3041
(2019
).6.
M. J.
Frisch
, G. W.
Trucks
, H. B.
Schlegel
, G. E.
Scuseria
, M. A.
Robb
, J. R.
Cheeseman
, G.
Scalmani
, V.
Barone
, G. A.
Petersson
, H.
Nakatsuji
, X.
Li
, M.
Caricato
, A. V.
Marenich
, J.
Bloino
, B. G.
Janesko
, R.
Gomperts
, B.
Mennucci
, H. P.
Hratchian
, J. V.
Ortiz
, A. F.
Izmaylov
, J. L.
Sonnenberg
, D.
Williams-Young
, F.
Ding
, F.
Lipparini
, F.
Egidi
, J.
Goings
, B.
Peng
, A.
Petrone
, T.
Henderson
, D.
Ranasinghe
, V. G.
Zakrzewski
, J.
Gao
, N.
Rega
, G.
Zheng
, W.
Liang
, M.
Hada
, M.
Ehara
, K.
Toyota
, R.
Fukuda
, J.
Hasegawa
, M.
Ishida
, T.
Nakajima
, Y.
Honda
, O.
Kitao
, H.
Nakai
, T.
Vreven
, K.
Throssell
, J. A.
Montgomery
, Jr., J. E.
Peralta
, F.
Ogliaro
, M. J.
Bearpark
, J. J.
Heyd
, E. N.
Brothers
, K. N.
Kudin
, V. N.
Staroverov
, T. A.
Keith
, R.
Kobayashi
, J.
Normand
, K.
Raghavachari
, A. P.
Rendell
, J. C.
Burant
, S. S.
Iyengar
, J.
Tomasi
, M.
Cossi
, J. M.
Millam
, M.
Klene
, C.
Adamo
, R.
Cammi
, J. W.
Ochterski
, R. L.
Martin
, K.
Morokuma
, O.
Farkas
, J. B.
Foresman
, and D. J.
Fox
, Gaussian 16 A.03
, Wallingford, CT
, 2016
.7.
F.
Neese
, F.
Wennmohs
, U.
Becker
, and C.
Riplinger
, “The ORCA quantum chemistry program package
,” J. Chem. Phys.
152
, 224108
(2020
).8.
B.
Delley
, “DFT studies: From molecules and molecular environments to surfaces and solids
,” Comput. Mater. Sci.
17
, 122
(2000
).9.
Q.
Sun
, T. C.
Berkelbach
, N. S.
Blunt
, G. H.
Booth
, S.
Guo
, Z.
Li
, J.
Liu
, J. D.
McClain
, E. R.
Sayfutyarova
, S.
Sharma
, S.
Wouters
, and G. K.-L.
Chan
, “PySCF: The python-based simulations of chemistry framework
,” WIREs Comput. Mol. Sci.
8
, 1340
(2017
).10.
R.
Dennington
, T. A.
Keith
, and J. M.
Millam
, GaussView, Version 6
, Semichem, Inc.
, Shawnee Mission, KS
, 2016
.11.
W. L.
DeLano
, “PyMOL: An open-source molecular graphics tool
,” CCP4 Newsl. Protein Crystallogr.
40
, 82
(2002
).12.
A. R.
Allouche
, “Gabedit—A graphical user interface for computational chemistry softwares
,” J. Comput. Chem.
32
, 174
(2010
).13.
T.
Lu
and Q.
Chen
, “Shermo: A general code for calculating molecular thermochemistry properties
,” Comput. Theor. Chem.
1200
, 113249
(2021
).14.
T.
Lu
and F.
Chen
, “Multiwfn: A multifunctional wavefunction analyzer
,” J. Comput. Chem.
33
, 580
(2012
).15.
See https://github.com/MasterLegend/datana for Home page of Datana package.
16.
See http://www.jmol.org/ for Jmol: An open-source Java viewer for chemical structures in 3D.
17.
M. D.
Hanwell
, D. E.
Curtis
, D. C.
Lonie
, T.
Vandermeersch
, E.
Zurek
, and G. R.
Hutchison
, “Avogadro: An advanced semantic chemical editor, visualization, and analysis platform
,” J. Cheminf.
4
, 17
(2012
).18.
K.
Momma
and F.
Izumi
, “VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data
,” J. Appl. Crystallogr.
44
, 1272
(2011
).19.
D.
Weininger
, “SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
,” J. Chem. Inf. Comput. Sci.
28
, 31
(1988
).20.
N. M.
O'Boyle
, M.
Banck
, C. A.
James
, C.
Morley
, T.
Vandermeersch
, and G. R.
Hutchison
, “Open Babel: An open chemical toolbox
,” J. Cheminf.
3
, 33
(2011
).21.
A. H.
Larsen
, J. J.
Mortensen
, J.
Blomqvist
, I. E.
Castelli
, R.
Christensen
, M.
Dułak
, J.
Friis
, M. N.
Groves
, B.
Hammer
, C.
Hargus
, E. D.
Hermes
, P. C.
Jennings
, P. B.
Jensen
, J.
Kermode
, J. R.
Kitchin
, E. L.
Kolsbjerg
, J.
Kubal
, K.
Kaasbjerg
, S.
Lysgaard
, J. B.
Marsonsson
, T.
Maxson
, T.
Olsen
, L.
Pastewka
, A.
Peterson
, C.
Rostgaard
, J.
Schi øtz
, O.
Schütt
, M.
Strange
, K. S.
Thygesen
, T.
Vegge
, L.
Vilhelmsen
, M.
Walter
, Z.
Zeng
, and K. W.
Jacobsen
, “The atomic simulation environment—A Python library for working with atoms
,” J. Phys.: Condens. Matter
29
, 273002
(2017
).22.
H.
Bux
, C.
Chmelik
, J. M.
van Baten
, R.
Krishna
, and J.
Caro
, “Novel MOF‐membrane for molecular sieving predicted by IR‐diffusion studies and molecular modeling
,” Adv. Mater.
22
, 4741
(2010
).23.
M. K.
Albolkany
, C.
Liu
, Y.
Wang
, C.
Chen
, C.
Zhu
, X.
Chen
, and B.
Liu
, “Molecular surgery at microporous MOF for mesopore generation and renovation
,” Angew. Chem., Int. Ed.
60
, 14601
(2021
).24.
H.
Fan
, M.
Peng
, I.
Strauss
, A.
Mundstock
, H.
Meng
, and J.
Caro
, “MOF-in-COF molecular sieving membrane for selective hydrogen separation
,” Nat. Commun.
12
, 38
(2021
).25.
E.
Clementi
and D. L.
Raimondi
, “Atomic screening constants from SCF functions
,” J. Chem. Phys.
38
, 2686
(1963
).26.
E.
Clementi
, D. L.
Raimondi
, and W. P.
Reinhardt
, “Atomic screening constants from SCF functions. II. Atoms with 37 to 86 electrons
,” J. Chem. Phys.
47
, 1300
(1967
).27.
R.
Van de Vijver
and J.
Zádor
, “KinBot: Automated stationary point search on potential energy surfaces
,” Comput. Phys. Commun.
248
, 106947
(2020
).28.
G.
Fogarasi
, X.
Zhou
, P. W.
Taylor
, and P.
Pulay
, “The calculation of ab initio molecular geometries: Efficient optimization by natural internal coordinates and empirical correction by offset forces
,” J. Am. Chem. Soc.
114
, 8191
(1992
).29.
C.
Peng
, P. Y.
Ayala
, H. B.
Schlegel
, and M. J.
Frisch
, “Using redundant internal coordinates to optimize equilibrium geometries and transition states
,” J. Comput. Chem.
17
, 49
(1996
).30.
C.
Bannwarth
, S.
Ehlert
, and S.
Grimme
, “GFN2-xTB—An accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions
,” J. Chem. Theory Comput.
15
, 1652
(2019
).31.
Y.
Qiu
, D. G. A.
Smith
, C. D.
Stern
, M.
Feng
, H.
Jang
, and L. P.
Wang
, “Driving torsion scans with wavefront propagation
,” J. Chem. Phys.
152
, 244116
(2020
).32.
S.
Jia
, L.
Zhang
, H.
Liu
, R.
Wang
, X.
Jin
, L.
Wu
, X.
Song
, X.
Tan
, X.
Ma
, J.
Feng
, Q.
Zhu
, X.
Kang
, Q.
Qian
, X.
Sun
, and B.
Han
, “Upgrading of nitrate to hydrazine through cascading electrocatalytic ammonia production with controllable N–N coupling
,” Nat. Commun.
15
, 8567
(2024
).33.
Z.
Qiao
, H.
Cao
, J.
Wang
, H.
Yang
, W.
Yao
, J.
Wang
, and A. K.
Cheetham
, “Curvature-induced electron spin catalysis with carbon spheres
,” Angew. Chem.
137
, e202412745
(2024
).34.
X.
Liu
, D.
Luo
, S.
Dai
, Y.
Cai
, T.
Chen
, X.
Bao
, M.
Hu
, and Z.
Liu
, “Artificial bacteriophages for treating oral infectious disease via localized bacterial capture and enhanced catalytic sterilization
,” Adv. Sci.
11
, 41
(2024
).35.
R.
Li
, M.
Yang
, H.
Ma
, X.
Wang
, H.
Yu
, M.
Li
, Z.
Wang
, L.
Zheng
, H.
Li
, Y.
Hao
, M.
Hu
, and J.
Yang
, “A natural casein-based separator with brick-and-mortar structure for stable, high-rate proton batteries
,” Adv. Mater.
36
, 2403489
(2024
).36.
W.
Ding
, M.
Li
, J.
Fan
, and X.
Cheng
, “Palladium-catalyzed asymmetric allylic 4-pyridinylation via electroreductive substitution reaction
,” Nat. Commun.
13
, 5642
(2022
).37.
NIST Computational Chemistry Comparison and Benchmark Database
, NIST Standard Reference Database Number 101, edited by R. D.
Johnson
III (National Institute of Standards and Technology
, 2022
); Release 22 May 2022, http://cccbdb.nist.gov/.38.
M. P.
Andersson
and P.
Uvdal
, “New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ζ basis set 6-311+G(d,p)p
,” J. Phys. Chem. A
109
, 2937
(2005
).39.
Y.
Tantirungrotechai
, K.
Phanasant
, S.
Roddecha
, P.
Surawatanawong
, V.
Sutthikhum
, and J.
Limtrakul
, “Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals
,” J. Mol. Struct.: THEOCHEM
760
, 189
(2006
).40.
I. M.
Alecu
, J.
Zheng
, Y.
Zhao
, and D. G.
Truhlar
, “Computational thermochemistry: Scale factor databases and scale factors for vibrational frequencies obtained from electronic model chemistries
,” J. Chem. Theory Comput.
6
, 2872
(2010
).41.
M. K.
Kesharwani
, B.
Brauer
, and J. M. L.
Martin
, “Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): Can anharmonic force fields be avoided?
,” J. Phys. Chem. A
119
, 1701
(2015
).42.
L.
Antonov
and D.
Nedeltcheva
, “Resolution of overlapping UV–Vis absorption bands and quantitative analysis
,” Chem. Soc. Rev.
29
, 217
(2000
).© 2025 Author(s). Published under an exclusive license by AIP Publishing.
2025
Author(s)
You do not currently have access to this content.
