BIOVIA TURBOMOLE 関連論文リスト（1/21）

No.

First author

Title

Year

The tautomer-specific excited state dynamics of 2,6-

1

Gregory Gatediaminopurine using resonance-enhanced multiphoton

2024

ionization and quantum chemical calculations

2

Lukas Hehn

3

Antonia Rabe

4

Raphael I. Petrikat

Chelate Complexes of 3d Transition Metal Ions─A
Challenge for Electronic-Structure Methods?
Unraveling the Enigma of Craig-Type Möbius-Aromatic
Osmium Compounds
A Photoswitchable Metallocycle Based on Azobenzene:
Synthesis, Characterization, and Ultrafast Dynamics

2024

Journal name

Photochemistry and

Link

link

Photobiology
Journal of Chemical Theory andComputation

link

2024

Dalton Transactions

link

2024

Chemistry – A European Journal

link

2024

Journal of Materiomics

link

2024

ChemPhysChem

link

2024

Dalton Transactions

link

2024

Polymer Chemistry

link

2024

ChemPhysChem

link

Experimental and computational analysis of the5

Wei Chenstructure-activity relationship of ionic gel electrolytes
based on bistrifluoromethanesulfonimide salts for …

6

María de las Nieves

Diphenylene Iodonium as a Prominent Halogen Bond

Piña

Donor: The Case of Human Monoamine Oxidase B

7

Ryan L. Dempsey

8

Patricia Godermajer

9

Georgios K.
Stavroglou©MOLSIS Inc.

Computational study of the interactions of tetravalentactinides (An = Th–Pu) with the α-Fe13 Keggin cluster
Degradable bispiperidone derivative amine networks withmonomer recovery
Tailoring ammonia capture in MOFs and COFs: A multi‐
scale and machine learning comprehensive investigationof functional group modification

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（2/21）

Computational Investigations of the Detailed Mechanism

10

Danillo Valverdeof Reverse Intersystem Crossing in Inverted Singlet–

2024

Triplet Gap Molecules

11

Annina Z. Lieberherr

12

Thomas Gasevic

Optimal Transport Distances to Characterize Electronic
Excitations
Benchmark Study on the Calculation of 207Pb NMR
Chemical Shifts

2024

ACS Applied Materials &Interfaces
Journal of Chemical Theory andComputation

link

link

2024

Inorganic Chemistry

link

2024

Surface Science and Technology

link

Performance of anionic dimeric surfactant on AZ31

13

M. Gururaj Acharya

Magnesium alloy in neutral medium unveiled throughexperimental and theoretical investigation
Excited state dipole moments of two dicyanobenzene

14

Matthias Zajonz

isomers from thermochromic shifts and ab initio

2024

calculations

Journal of Photochemistry andPhotobiology A: Chemistrylink

Multi-Scale Modeling of Surface Second-Harmonic

15

Benedikt Zerulla

Generation in Centrosymmetric Molecular Crystalline

2024

Advanced Optical Materials

link

2024

Journal of Polymer Research

link

2024

Dalton Transactions

link

Materials: How Thick is the Surface?
Insight of super-capacitive properties of flexible gel

16

Xiaoze Sunpolymer electrolyte containing butyl imidazole ionicliquids with different anions based on PVDF-HFP

17

Daniel Blasco

18

Qian Wang©MOLSIS Inc.

The aromatic nature of auracycles and diauracycles
based on calculated ring-current strengths
Changing aromatic properties through stacking: the faceto-face dimer of Ni (II) bis (pentafluorophenyl) norcorrole

2024

Physical Chemistry Chemical
Physics

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（3/21）

19

Dominique J. Luder

20

Zheng-Wang Qu

21

Joanna Jankowska

22

Zheng-Wang Qu

23Özlem Yönder

Polar covalent apex-base bonding in borapyramidanes
probed by solid-state NMR and DFT calculations
Mechanism of Borane-Catalyzed Oligomerization of
Arylallenes and Arylacetylenes
Photo-oxidation of methanol in complexes with pyrido [2,3-b] pyrazine: a nonadiabatic molecular dynamics study
Reactivity of Frustrated Lewis Pair: Carbocation versus
Radical Intermediates
A computational chemistry study on the evolution ofoxygen functional groups during char burnout

2024

2024

2024

Pierre-François Loos

vertical transition energies and benchmarks for

Ismael A. Elayan

26

Christopher Sheldon

Beyond Explored Functionals: A Computational Journey of
Two-Photon Absorption
Hybrid RPA: DFT Approach for Adsorption on Transition
Metal Surfaces: Methane and Ethane on Platinum (111)

Shaoting Liu

6-selenium guanine: the solvent effect of hydrogen bonds

Felix R. S. Purtscher©MOLSIS Inc.

Probing the range of applicability of structure‐andenergy‐adjusted QM/MM link bonds III: QM/MM MD

Physics

link

2024

Fuel

link

2024

2024

2024

2024

to brake the triplet decay

28

Physical Chemistry Chemical

link

link

Unexpected longer T 1 lifetime of 6-sulfur guanine than

27

Chemistry

Chemistry – A European Journal

substituted benzenes

25

European Journal of Organic

link

2024

A mountaineering strategy to excited states: Accurate

24

Chemistry – A European Journal

2024

Journal of Computational
Chemistry
Journal of Chemical Theory andComputation
Journal of Chemical Theory andComputation
Physical Chemistry Chemical
Physics
Journal of Computational
Chemistry

link

link

link

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（4/21）

simulations of solid‐state systems at the example oflayered …
Relativistic two-component density functional study of29

Mirza Wasif Baig

ethyl 2-(2-Iodobenzylidenehydrazinyl) thiazole-4-2024

carboxylate
Which Electronic Structure Method to Choose in

30

Thomas V. Papineau

Trajectory Surface Hopping Dynamics Simulations?

2024

Azomethane as a Case Study

31

Rosendo Valero

Estimating Nonradiative Excited-State Lifetimes in
Photoactive Semiconducting Nanostructures

2024

Computational and Theoretical
Chemistry

The Journal of Physical
Chemistry Letters
The Journal of Physical
Chemistry C

link

link

link

Unveiling the Full Dynamical and Reactivity Profiles of32

Frédéric Célerse

Acetylcholinesterase: A Comprehensive All-Atom2024

ACS Catalysis

link

2024

Journal of Materials Chemistry C

link

Investigation

33

Edmund Leary

34

Eimear Madden

35

Hao Jiang

36

Dang-Bao-An Tran

37

Marc Reimann©MOLSIS Inc.

Antiaromatic non-alternant heterocyclic compounds as
molecular wires
The effect of particle size on the optical and electronic
properties of hydrogenated silicon nanoparticles
H2 formation from the E2–E4 states of nitrogenase
Continuous-wave cavity ringdown for high-sensitivity
polarimetry and magnetometry measurements
Rydberg electron stabilizes the charge localized state ofthe diamine cation

2024

2024

Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics

link

link

2024

The Journal of Chemical Physics

link

2024

Nature Communicationslink

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（5/21）

38

Štěpán Marek

Widening of the fundamental gap in cluster GW for
metal–molecular interfaces

2024

Physical Chemistry Chemical
Physicslink

Exploring optical, electrochemical, thermal, and39

Praveen Naiktheoretical aspects of simple carbazole-derived organic

2024

Heliyon

link

2024

Dalton Transactions

link

dyes

40

Ryan L. Dempsey

41

Ahmed Shaalan Alag

Computational Study of the Interactions of Tetravalent
Actinides (An=Th-Pu) with the α-Fe13 Keggin Cluster
Ab initio investigation of excited state charge transfer
pathways in differently capped bithiophene cages

2024

Development of a multi-step screening procedure for42

Andreas J. Achazi

redox active molecules in organic radical polymer anodes

2024

and as redox flow anolytes
Toward Benchmark-Quality Ab Initio Predictions for 3d

43

Hagen Neugebauer

Transition Metal Electrocatalysts: A Comparison of2023

CCSD(T) and ph-AFQMC

44

Yuriy Boiko45

Benjamin Peerless

Grafting of phosphorus-containing tetrahydroxy (thia)
calixarenes on silica enhances europium (III) adsorption
φ-Aromaticity in prismatic {Bi6}-based clusters

2023

2023

Time-resolved photoelectron spectroscopy of 4-

46

Kevin Issler(dimethylamino) benzethyne–an experimental andcomputational study©MOLSIS Inc.

2023

Journal of Computational
Chemistry
Journal of Computational
Chemistry

Journal of Chemical Theory andComputation
Phosphorus, Sulfur, and Silicon
and the Related Elements

link

link

link
link

Nature Chemistry

Physical Chemistry Chemical
Physics

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（6/21）

47

Muhammad Naeem

Crystal engineering with 1, 3, 4-oxadiazole derivatives: on

Ahmed

the importance of CH⋯ N and CH⋯ π interactions

2023

Heptazine, Cyclazine, and Related Compounds:

48

Pierre-François Loos

Chemically-Accurate Estimates of the Inverted Singlet–

2023

Triplet Gap

49

Markus Nyman

50

Julia Kohn

A digital twin for a chiral sensing platform
Computational study of ground-state properties of μ2bridged group 14 porphyrinic sandwich complexes

2023

2023

Excited states of ortho-nitrobenzaldehyde as a

51

Dóra Vörös

challenging case for single- and multi-reference2023

electronic structure theory

52

David Yubero

IR spectra and structures of saturated ruthenium cluster

Valdivielso

carbonyl cations Run(CO)m+ (n = 1–6)

53

Ali Ghiami-Shomami

54

Probal Nag

55

Tim Schrader

Performance of the COSMO solvation model forphotoacidity and basicity in water
Understanding the photodynamics of 3-hydroxypyran-4one using surface hopping simulations
Performance of common density functionals for excitedstates of tetraphenyldibenzoperiflanthene

2023

2023

2023

2023

Electrochemistry and Spin-Crossover Behavior of

56

Maite Nößler

Fluorinated Terpyridine-Based Co(II) and Fe(II)Complexes©MOLSIS Inc.

2023

link

CrystEngComm

The Journal of Physical
Chemistry Letters

Laser & Photonics Reviews
Journal of Computational
Chemistry
Journal of Computational
Chemistry

link
link

link

link

Dalton Transactions
Journal of Computational
Chemistry
Journal of Photochemistry andPhotobiology A: Chemistry
The Journal of Physical
Chemistry A
European Journal of Inorganic
Chemistry

link

link
link
link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（7/21）

57

Sonia Jafari

58

Christoph Schissler

59

Zohreh Hashemi

60

Sergi Burguera

61

Moritz Bensberg

62

Erik Andris

63

Adam Šrut

64

Sergi Burguera

Two local minima for structures of [4Fe–4S] clusters
obtained with density functional theory methods
Marriage of an N-Fused and a Regular Porphyrin in a
Cofacial Ligand System
Mapping charge-transfer excitations in
Bacteriochlorophyll dimers from first principles
Matere Bonds in Technetium Compounds: CSD Survey
and Theoretical Considerations
Corresponding active orbital spaces along chemical
reaction paths
Can Copper (I) and Silver (I) be Hydrogen Bond
Acceptors?
The Marcus dimension: identifying the nuclear coordinate
for electron transfer from ab initio calculations
Hg(II)⋅d8[M] Interactions: Are they Metallophilic
Interactions or Spodium Bonds?

2023

Scientific Reports

link

2023

Organometallics

link

2023

Electronic Structure

link

2023

Crystals

link

2023

Iryna Knysh

Challenging Case of Increasingly Long Push–Pull

link

2023

Chemical Science

link

2023

ChemPhysChem

link

2023

Complexation of water-soluble phosphorylated
O.I. Kalchenko

calixarenes with uracils. Stability constants and DFT
study of the supramolecular complexes©MOLSIS Inc.

link

Chemistry – A European Journal

Oligomers

66

Chemistry Letters

2023

Exploring Bethe–Salpeter Excited-State Dipoles: The

65

The Journal of Physical2023

The Journal of Physical
Chemistry Letters

Journal of Inclusion Phenomena
and Macrocyclic Chemistry

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（8/21）

An insight to the role of perchlorate counter ions anddifferent non-covalent interactions in the solid state

67

Sudip Bhunia

structures of mono-anionic malonic acid bridged

2023

Inorganica Chimica Actalinktrinuclear mixed valence cationic complexes of cobalt
with tetradentate N2O2 donor ligands

68

Anthony Ferté

69

Sergi Burguera

70

Ritam Mansour

ESIPT in the pyrrol pyridine molecule: mechanism,timescale and yield revealed using dynamics simulations
Biological noncovalent N/O⋯ V interactions: insights fromtheory and protein data bank analyses
Temperature effects on the internal conversion of excitedadenine and adenosine

2023

2023

2023

Synthesis and Photophysical Characterizations of71

Paul De Bonfils

Pyrroloquinolone Photosensitizers for Singlet Oxygen

2023

Production

Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
Photochemistry and

link
link
link

link

Photobiology

A combined experimental and theoretical study of72

Snehasish Thakur

covalent vs noncovalent dimer formation in vanadium (V)

2023

link

Polyhedroncomplexes with Schiff base ligands
Comparative Density Functional Theory Study of73

Henry C. Fitzhugh

Magnetic Exchange Couplings in Dinuclear Transition-

2023

Metal Complexes
Excited state potential energy surfaces of N-

74

Iryna Knysh

phenylpyrrole upon twisting: reference values andcomparison between BSE/GW and TD-DFT©MOLSIS Inc.

2023

Journal of Chemical Theory andComputation

Physical Chemistry Chemical
Physics

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（9/21）

Solvation rules: aromatic interactions outcompete cation–

75

Gloria Tobajas-Curiel

π interactions in synthetic host–guest complexes in

2023

Chemical Communications

link

2023

Israel Journal of Chemistry

link

2023

Dalton Transactions

link

2023

Separations

link

2023

Optical Materials

link

water

76

Jessica Groß77

Hao Jiang
Sulafa Abdalmageed

78

Saadaldeen
Mohammed

Computational Study on a Transfer Hydrogenation
Catalysed by a Ru (II) Bis‐Pyrazolyl Pyridine Complex
N2 binding to the E0–E4 states of nitrogenase

Experimental and computational evaluation of 1, 2, 4triazolium-based ionic liquids for carbon dioxide capture
Synthesis, optical, electrochemical, and computational

79

Praveen Naik

investigation of new cyanopyridine-centered organic
dyads

80

Nenad Jovanović

Fractal nature of benzene stacking interactions

2023

Journal of Molecular Modeling

link

81

Chengcheng Tang

One Molecule Suffices: Spectroscopy of Yariv Reagents

2023

ChemistrySelect

link

82

Tim Schrader

Koopmans' theorem for acidic protons

2023

Chemical Communications

link

2023

The Journal of Chemical Physics

link

Assessment of DFT functionals for a minimal nitrogenase

83

Victor P. Vysotskiy[Fe(SH)4H]− model employing state-of-the-art ab initio
methods©MOLSIS Inc.

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（10/21）

84

Gloria Tobajas-Curiel

Aromatic interactions with heterocycles in water2023

Curcumin as a potential multiple-target inhibitor against

85

Kumar Sumit

SARS-CoV-2 Infection: A detailed interaction study using

2023

quantum chemical calculations
B–H⋯ π and C–H⋯ π interactions in protein–ligand

86Jindřich Fanfrlík

complexes: carbonic anhydrase II inhibition by carborane

2023

sulfonamides

87

Daniel Blasco

88

Georgyi Koidan

89

Javad Shirazi

90

Maria de las Nieves
Piña

91

Qian Wang

92

Atif Mahmood©MOLSIS Inc.

Gold (I)-containing light-emitting molecules with aninverted singlet–triplet gap
Straightforward Synthesis of Halopyridine Aldehydes via
Diaminomethylation
Catalytic Reaction Mechanism of Glyoxalase II: A
Quantum Mechanics/Molecular Mechanics Studylink

Chemical Science

Journal of the Serbian Chemical
Society

Physical Chemistry Chemical
Physics

link

link

2023

Chemical Science

link

2023

Chemistry – A European Journal

link

2023

The Journal of Physical
Chemistry B

link

Capturing volatile organic compounds using Ag and Au
nanoparticles: regium–π and C–H⋯ Ag/Au interactions

2023

Journal of Materials Chemistry A

link

at work
The magnetically induced current density of the [12]infinitene dianion
Current-Density Calculations on Zn-Porphyrin40
Nanorings

2023

2023

Physical Chemistry Chemical
Physics
The Journal of Physical
Chemistry A

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（11/21）

Noncovalently bound excited-state dimers: a perspective

93

Amy C. Hancockon current time-dependent density functional theory

2023

RSC advances

link

2023

Chemical Communications

link

2023

Journal of Molecular Modeling

link

2023

Chemical Science

link

2023

Results in Chemistry

link

2023

Advanced Optical Materials

link

2023

Israel Journal of Chemistrylinkapproaches applied to aromatic excimer models
Solvation rules: aromatic interactions outcompete cation-

94

Gloria Tobajas-Curiel

π interactions in synthetic host–guest complexes in
water

95

Łukasz Wolański

96

Gloria Tobajas-Curiel

Quadripartite bond length rule applied to two prototypicalaromatic and antiaromatic molecules
Substituent effects on aromatic interactions in water
A computational approach for screening carbazole based97

Praveen Naikorganic dyes as potential photosensitizers for DSSCs
application

98

Weiwei Li

99

Jessica Groß100

Ritam Mansour

101

Raphael J. F. Berger

102

Lewis Hutton©MOLSIS Inc.

Resonance effect in Brunel harmonic generation in thinfilm organic semiconductors
Computational Study on a Transfer Hydrogenation
Catalysed by a Ru (II) Bis-Pyrazolyl Pyridine Complex
Pre-Dewar structure modulates protonated azaindole
photodynamics
Integration of global ring currents using the Ampère–
Maxwell law
Photodynamics of Gas-Phase Pyruvic Acid Following
Light Absorption in the Actinic Region

2022

2022

2022

Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
ChemPhotoChem

link

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（12/21）

103

Keisuke Hirata

Excited state dynamics of protonated dopamine:
hydration and conformation effects

2022

Physical Chemistry Chemical
Physicslink

Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F

104

Martin Kaupp

Hydrogen Bonds to Anionic Fluorine in Organic Solvents:
Computational Study of 19F NMR Shifts versus

2022

ChemistryOpen

link

Thermochemistry105

Markus Bursch

106

Arjeta Rushiti

107

Lin Yang

Theoretical study on conformational energies oftransition metal complexes
Activation of Molecular O2 on CoFe2O4 (001) Surfaces:
An Embedded Cluster Study
High coordination number actinide-noble gas complexes;
a computational study

2021

2021

2021

Physical Chemistry Chemical
Physics
Chemistry–A European Journal
Physical Chemistry Chemical
Physics

link

link

link

A simple DA-π-A configured carbazole based dye as an

108

Dickson D. Babu

active photo-sensitizer: A comparative investigation on

2020

Journal of Molecular Liquids

link

different parameters of cell
Density Functional Studies of Coenzyme NADPH and Its

109

Xiaoyan Cao

Oxidized Form NADP+: Structures, UV-Vis Spectra, and2020

the Oxidation Mechanism of NADPH

110

111

Naveenchandra
Pilicode

Chemistrylink

New cyanopyridine based conjugated polymers carrying
auxiliary electron donors: from molecular design to blue

2020

Dyes and Pigmentslinkemissive PLEDs

Martin SebastianInfluence of electronic structure modeling and junction

Zöllnerstructure on first-principles chiral induced spin selectivity©MOLSIS Inc.

Journal of Computational

2020

Journal of Chemical Theory andComputationlink

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（13/21）

112

113

Rama Mohana Rao
DumpalaS. A. Khan

Aquatic interaction of uranium with two naturally
ubiquitous pyrazine compounds: Speciation studies by

2020

Chemosphere

link

2019

Journal of Structural Chemistry

link

2019

Nanoscale

link

2019

Crystalslinkexperiment and theory
Palladium (II) complexes based on N, S-donor ligands:
synthesis and molecular structures
Insight into the self-assembly of water-soluble perylene

114

Emily R. Draperbisimide derivatives through a combined computationaland experimental approach

115

Matthias Stein

116

Lili Cao

117

Octav Caldararu

118Intermolecular interactions in molecular organic crystals
upon relaxation of lattice parameters
Extremely large differences in DFT energies fornitrogenase models
Mechanism of hydrogen peroxide formation by lytic
polysaccharide monooxygenase

Hannes Konrad

Accurate lattice energies of organic molecular crystals

Buchholz

from periodic turbomole calculations

119

Samuel Bouvron

120

Mirko Matthias Lindic

121

Praveen Naik

©MOLSIS Inc.

Charge transport in a single molecule transistor probedby scanning tunneling microscopy
Excited state dipole moments of anisole in gas phase andsolution
Investigation of new carbazole based metal-free dyes asactive photo-sensitizers/co-sensitizers for DSSCs

2019

2019

2018

2018

2018

2018

Physical Chemistry Chemical
Physics
Chemical Sciencelink

Journal of Computational
Chemistry
Nanoscale

link

link

Journal of Photochemistry andPhotobiology A: Chemistry
Dyes and Pigments

link

link

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（14/21）

122

Gang Feng

123

Praveen Naik

124

Rashid R. Valiev

125

Praveen Naik

Hydrogen Spillover to Copper Clusters on Hydroxylated
γ-Al2O3
Molecular Engineering of a New Organic Chromophorewith D-π-A Architecture for Dye-Sensitized Solar Cells
Bicycloaromaticity and Baird-type bicycloaromaticity of
dithienothiophene-bridged [34] octaphyrins
Synthesis, characterization and performance studies of a
new metal-free organic sensitizer for DSSC application

2018

2018

2018

The Journal of Physical
Chemistry C
Materials Today: Proceedings
Physical Chemistry Chemical
Physics

link

link

link

2018

Materials Today: Proceedings

link

2017

Journal of Molecular Liquids

link

Investigation of structural and conformational equilibrium

126

Mohd. Atharof Oxacalix [4] arene: A density functional theory
approach
Molecular design and theoretical investigation of new127

Praveen Naikmetal-free heteroaromatic dyes with D-π-A architecture2017

as photosensitizers for DSSC application
Structurally simple D-A-type organic sensitizers for dye-

128

Praveen Naiksensitized solar cells: effect of anchoring moieties on the2017

cell performance

Journal of Photochemistry andPhotobiology A: Chemistry

Journal of the Iranian Chemical
Society

link

link

New carbazole based metal-free organic dyes with D-π-

129

Praveen Naik

A-π-A architecture for DSSCs: Synthesis, theoretical and2017

Solar Energy

linkcell performance studies

130

Yannick J. Franzke©MOLSIS Inc.

Calculations of current densities and aromatic pathways
in cyclic porphyrin and isoporphyrin arrays

2017

Physical Chemistry Chemical
Physics

link

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（15/21）

131

Shailja Jain

132

Shuming Bai

133

Michael Dommett

134

Antonio Prlj

The Unusual Role of Aromatic Solvent in Single‐Site
AluminumI Chemistry: Insights from Theory
On the decay of the triplet state of thionucleobases
Excited state proton transfer in 2'-hydroxychalcone
derivatives
Rationalizing fluorescence quenching in meso-BODIPY
dyes

2017

2017

2017

2016

Analysis of the magnetically induced current density of

135

Dage Sundholm

molecules consisting of annelated aromatic and2016

antiaromatic hydrocarbon rings

136

Kasper P. Kepp

137

Petr Štěpánek

138

Raviraj M. Kulkarni

139

Vincent Baijot

Theoretical study of spin crossover in 30 iron complexes
Magnetic circular dichroism of chlorofullerenes:
Experimental and computational study
Experimental and theoretical studies on the oxidation of
lomefloxacin by alkaline permanganate
Effect of temperature and O2 pressure on the gaseous
species produced during combustion of aluminum

Chemistry–A European Journal
Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics

link

link

link

link

link

2016

Inorganic Chemistry

link

2016

Chemical Physics Letters

link

2016

Desalination and Water
Treatment

link

2016

Chemical Physics Letters

link

2016

Acs Catalysis

link

What Influences the Water Oxidation Activity of a

140

Florian H. Hodel

Bioinspired Molecular CoII4O4 Cubane? An In-Depth
Exploration of Catalytic Pathways©MOLSIS Inc.

2024/07/04 作成

BIOVIA TURBOMOLE 関連論文リスト（16/21）

141

Andreas J. Achazi

Theoretical and experimental investigation ofcrown/ammonium complexes in solution

2016

Journal of Computational
Chemistrylink

Molecular engineering and theoretical investigation of142

Dickson D. Babu

metal-free organic Chromophores for dye-sensitized solar

2016

Advanced Science Letters

link

cells

143

Mario Barbatti

144

Antonio Prlj

Effects of different initial condition samplings on
photodynamics and spectrum of pyrrole
Low-lying ππ* states of heteroaromatic molecules: achallenge for excited state methods

2016

2016

New insights into aromatic pathways of carbachlorins

145

Isaac Benkyi

and carbaporphyrins based on calculations of2016

magnetically induced current densities

International Journal of Quantum
Chemistry
Journal of Chemical Theory andComputation
Physical Chemistry Chemical
Physics

link

link

link

Should environmental effects be included when146

Joseph P.W.
Wellington

performing QTAIM calculations on actinide systems? A
comparison of QTAIM metrics for Cs2UO2Cl4,

2016

Polyhedron

link

2016

Journal of Materials Chemistry C

link

U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO
and PEECM

147

Junais Habeeb
Mokkath148

Rashid R. Valiev

149

Christoph Bannwarth©MOLSIS Inc.

Tunable optical absorption in silicene molecules
Predicting the degree of aromaticity of novel
carbaporphyrinoids
The Association of Two “Frustrated” Lewis Pairs byState-of-the-Art Quantum Chemical Methods

2015

2015

Physical Chemistry Chemical
Physics
Israel Journal of Chemistry

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link

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BIOVIA TURBOMOLE 関連論文リスト（17/21）

150

Hongmei Wu

151

Kasper P. Kepp

152

Carina F. Pupim

153

Antonio Prlj

154

Cina Foroutan-Nejad

155

Mario Barbatti

156

Vangelis Daskalakis

157

Simon Lobsiger

158

Rachel Crespo-Otero

Novel dengue virus NS2B/NS3 protease inhibitors
Halide binding and inhibition of laccase copper clusters:
the role of reorganization energy
Spurious phosphorus pyramidalization induced by some
DFT functionals
Excited state dynamics of thiophene and bithiophene:
new insights into theoretically challenging systems
Unwilling U-U bonding in U2@C80: cage-driven metalmetal bonds in di-uranium fullerenes
Why water makes 2-aminopurine fluorescent?
Structure and properties of the catalytic site of nitricoxide reductase at ambient temperature
Intersystem crossing rates of S1 state keto-amino
cytosine at low excess energy
Stepwise double excited-state proton transfer is notpossible in 7-azaindole dimer

2015

2015

2015

2015

2015

2015

2015

Antimicrobial Agents andChemotherapy
Inorganic Chemistry

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link

Journal of the Brazilian Chemical
Society
Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
Physical Chemistry Chemical
Physics
Biochimica et Biophysica Acta
(BBA) - Bioenergetics

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link

link

link

link

2015

The Journal of Chemical Physics

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2015

Chemical Science

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Modeling processes of non-radiative relaxation of

159

Boris M. Polyak

electronically excited states of fluorescent probe 4dimethylaminochalcone and its complexes with water

2014

Journal of Photochemistry andPhotobiology A: Chemistrylinkusing non-adiabatic molecular dynamics©MOLSIS Inc.

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BIOVIA TURBOMOLE 関連論文リスト（18/21）

Role of the conformational flexibility of evodiamine in its

160

Celesztina Domonkos

binding to protein hosts: a comparative spectroscopic

2014

and molecular modeling evaluation with rutaecarpine
The computational and experimental investigations of161

R. R.Valiev

photophysical and spectroscopic properties of BF2

2014

transitions in aromatic hydrocarbon-tetracyanoethylene

link

Molecular and Biomolecularlink

Spectroscopy

Intermolecular interactions and charge transfer
Adélia A. J. Aquino

Physics
Spectrochimica Acta Part A:

dipyrromethene complexes

162

Physical Chemistry Chemical

2014

complexes

Physical Chemistry Chemical
Physicslink

Copper (I) carbene hydride complexes acting both as

163

Gangotri Dey

reducing agent and precursor for Cu ALD: a study

2014

Theoretical Chemistry Accounts

linkthrough density functional theory
Quantitative Evaluation of C-H···O and C-H···πIntermolecular Interactions in Ethyl-3-benzyl-1-methyl-2-

164

Dhananjay Dey

oxoindoline-3-carboxylate and 3-Methyl-but-2-en-1-yl-

2014

1,3-dimethyl-2-oxoindoline-3-carboxylate: Insights from

Journal of Chemicallink

Crystallography

PIXEL and Hirshfeld Analysis

165

Heike Fliegl

166

Gangotri Dey©MOLSIS Inc.

Coupled-cluster calculations of the lowest 0-0 bands ofthe electronic excitation spectrum of naphthalene
Copper reduction and atomic layer deposition byoxidative decomposition of formate by hydrazine

2014

2014

Physical Chemistry Chemical
Physics
RSC advances

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link

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BIOVIA TURBOMOLE 関連論文リスト（19/21）

Experimental and theoretical analysis of lp⋯π167

Rahul Shuklaintermolecular interactions in derivatives of 1,2,4-

2014

CrystEngComm

linktriazoles
Quantitative Insights into the Crystal Structures of Nitro

168

Dhananjay Dey

Derivatives of Ethyl (2E)-2-cyano-3-phenylprop-2enoate: Inputs from X-Ray Diffraction, DFT Calculations

2014

Journal of Chemicallink

Crystallography

and Hirshfeld Surface Analysis

169

Jianwen Liu

170

Mats Linder

Selective oxidation of propene by vanadium oxide
monomers supported on silica
On the method-dependence of transition state
asynchronicity in Diels-Alder reactions

2014

2013

Journal of catalysis

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Physical Chemistry Chemical
Physicslink

Benchmark study of the performance of density

171

Marc Steinmetz

functional theory for bond activations with (Ni, Pd)‐2013

ChemistryOpen

linkbased transition‐metal catalysts
Mechanism and the origins of stereospecificity in copper-

172

Thomas J. L. Mustard

catalyzed ring expansion of vinyl oxiranes: a traceless2013

dual transition-metal-mediated process

173

LiHong Hu

Accurate reaction energies in proteins obtained by
combining QM/MM and large QM calculations

2013

Journal of the American
Chemical Society
Journal of Chemical Theory andComputation

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link

Benchmark quantum-chemical calculations on a

174

Arnošt Mládek

complete set of rotameric families of the DNA sugarphosphate backbone and their comparison with modern

2013

Physical Chemistry Chemical
Physicslinkdensity functional theory©MOLSIS Inc.

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BIOVIA TURBOMOLE 関連論文リスト（20/21）

175

Raphael J. F. Berger

176

Mario Barbatti

177

Mikko Kaipio

178

Raphael J. F. Berger

179

Patxi García-Novo

180

J.-M. Ducéré

Relativistic effects in triphenylbismuth and their influenceon molecular structure and spectroscopic properties
Critical appraisal of excited state nonadiabatic dynamics
simulations of 9H-adenine
Effect of fluorine substitution on the aromaticity ofpolycyclic hydrocarbons
Prediction of a cyclic helical oligoacetylene showing
anapolar ring currents in the magnetic field
Interaction between anions and substituted molecular
bowls
Tail effect on trihydroxysilanes dimerization: A
dispersion-corrected density functional theory study

2012

2012

2012

2012

2012

Physical Chemistry Chemical
Physics
The Journal of Chemical Physics
The Journal of Physical
Chemistry A
Zeitschrift für Naturforschung B
Physical Chemistry Chemical
Physics

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link

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link

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2012

Surface science

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2012

Molecular Physics

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The MP2 binding energy of the ethene dimer and its

181

Andreas Glößdependence on the auxiliary basis sets: a benchmark
study using a newly developed infrastructure for theprocessing of quantum chemical data
A computational chemist approach to gas sensors:

182

Jean-Marie Ducéré

Modeling the response of SnO2 to CO, O2, and H2O

2012

Gases

Journal of Computational
Chemistrylink

On the nature of spin- and orbital-resolved Cu+-NO

183

P. Kozyra

charge transfer in the gas phase and at Cu(I) sites in

2012

Structural Chemistrylinkzeolites©MOLSIS Inc.

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Ground and Electronically Excited Singlet‐State184

Christian Brand

Structures of 5-Fluoroindole Deduced from Rotationally

2012

ChemPhysChem

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Resolved Electronic Spectroscopy and ab Initio Theory

185

D. Rama Mohana Rao

Thermodynamic study of Eu (III) complexation by pyridine
monocarboxylates

2012

The Journal of Chemical
Thermodynamics

link

Reliable Quantum Chemical Prediction of the186

Manuel Renz

Localized/Delocalized Character of Organic MixedValence Radical Anions. From Continuum Solvent Models

2012

Journal of Chemical Theory andComputationlink

to Direct-COSMO-RS©MOLSIS Inc.

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